C17H20O9
  cdxl220001092517452D

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

>  <Product number>
10010

>  <CAS number>
2613-86-7

>  <Molecular formula>
C17H20O9

>  <Molecular weight>
368.34

>  <Synonyms>
4-O-Feruloylquinic acid

>  <Class>
Phenylpropanes

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

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


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

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

$$$$
C17H20O9
  cdxl220001092517452D

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

>  <Product number>
10011

>  <CAS number>
1899-29-2

>  <Molecular formula>
C17H20O9

>  <Molecular weight>
368.34

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

>  <Class>
Phenylpropanes

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

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


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

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

$$$$
C26H26O12
  cdxl220001092517452D

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

>  <Product number>
10012

>  <CAS number>
96990-65-7

>  <Molecular formula>
C26H26O12

>  <Molecular weight>
530.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Coffea sp.

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


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

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

$$$$
C17H20O9
  cdxl220001092517452D

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

>  <Product number>
10013

>  <CAS number>
40242-06-6

>  <Molecular formula>
C17H20O9

>  <Molecular weight>
368.34

>  <Synonyms>
5-O-Feruloylquinic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Coffea sp.
Solanum sp.

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


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

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

$$$$
C17H26O3
  cdxl220001092517452D

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

>  <Product number>
10014

>  <CAS number>
27113-22-0

>  <Molecular formula>
C17H26O3

>  <Molecular weight>
278.39

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

>  <Class>
Ketones

>  <Occurrence>
Aframomum sp.

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


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

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

$$$$
C15H24N2O2
  cdxl220001092517452D

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

>  <Product number>
10015

>  <CAS number>
1217501-78-4

>  <Molecular formula>
C15H24N2O2

>  <Molecular weight>
264.36

>  <Class>
Alkaloids

>  <Occurrence>
Sophora sp.

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


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

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

$$$$
C21H28O3
  cdxl220001092517452D

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

>  <Product number>
10016

>  <CAS number>
137252-25-6

>  <Molecular formula>
C21H28O3

>  <Molecular weight>
328.45

>  <Synonyms>
HU 331; VCE 004

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

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

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


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

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

$$$$
C22H30O4
  cdxl220001092517452D

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

>  <Product number>
10017

>  <CAS number>
185505-15-1

>  <Molecular formula>
C22H30O4

>  <Molecular weight>
358.47

>  <Synonyms>
CBCA

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

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

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


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

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

$$$$
C20H28O4
  cdxl220001092517452D

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

>  <Product number>
10018

>  <CAS number>
64924-07-8

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.43

>  <Synonyms>
Cannabigerovarinic acid A; CBGVA

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

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

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


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

>  <SMILES>
OC1=C(C(O)=O)C(CCC)=CC(O)=C1C/C=C(C)/CCC=C(C)C

$$$$
C21H20O13
  cdxl220001092517452D

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

>  <Product number>
10023

>  <CAS number>
15648-86-9

>  <Molecular formula>
C21H20O13

>  <Molecular weight>
480.38

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

>  <Class>
Flavonoids

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

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


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

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

$$$$
C11H16O2
  cdxl220001092517452D

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

>  <Product number>
10024

>  <CAS number>
500-66-3

>  <Molecular formula>
C11H16O2

>  <Molecular weight>
180.24

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

>  <Class>
Phenols

>  <Occurrence>
Hypogymnia sp.

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


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

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

$$$$
C12H12O2
  cdxl220001092517452D

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

>  <Product number>
10030

>  <CAS number>
551-08-6

>  <Molecular formula>
C12H12O2

>  <Molecular weight>
188.22

>  <Synonyms>
Butylidenephtalide; Ligusticum lactone; 
NSC 325307

>  <Class>
Organic acids & Esters

>  <Occurrence>
Angelica sp.
Ligusticum sp.

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


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

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

$$$$
C20H26O4
  cdxl220001092517452D

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

>  <Product number>
10047

>  <CAS number>
64898-02-8

>  <Molecular formula>
C20H26O4

>  <Molecular weight>
330.42

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

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

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


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

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

$$$$
C21H29BrO2
  cdxl220001092517452D

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

>  <Product number>
10048

>  <CAS number>
112639-10-8

>  <Molecular formula>
C21H29BrO2

>  <Molecular weight>
393.36

>  <Synonyms>
4-MBO-CBD

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

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

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


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

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

$$$$
C17H17NO4
  cdxl220001092517452D

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

>  <Product number>
10153

>  <CAS number>
103188-48-3

>  <Molecular formula>
C17H17NO4

>  <Molecular weight>
299.32

>  <Synonyms>
trans-N-Caffeoyltyramine; Typheramide

>  <Class>
Nitrogen-containing Compounds

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

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


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

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

$$$$
C14H18O8
  cdxl220001092517452D

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

>  <Product number>
10154

>  <CAS number>
494-08-6

>  <Molecular formula>
C14H18O8

>  <Molecular weight>
314.29

>  <Synonyms>
Avenein; Vanillin glucoside; Vanilloside

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Vanilla sp.

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


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

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

$$$$
C21H30O2
  cdxl220001092517452D

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

>  <Product number>
22093

>  <CAS number>
31508-71-1

>  <Molecular formula>
C21H30O2

>  <Molecular weight>
314.46

>  <Synonyms>
CBT; Citrylidenecannabis

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

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

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


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

>  <SMILES>
O=C(C)NCCC1=CNC2=CC=C(OC)C=C21

$$$$
C13H16N2O2
  cdxl220001092517452D

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

>  <Product number>
22330

>  <CAS number>
73-31-4

>  <Molecular formula>
C13H16N2O2

>  <Molecular weight>
232.28

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

>  <Class>
Nitrogen-containing Compounds

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


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


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

>  <SMILES>
C=CCC1=CC(OC)=C(OC)C(OC)=C1

$$$$
C12H16O3
  cdxl220001092517452D

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

>  <Product number>
22469

>  <CAS number>
487-11-6

>  <Molecular formula>
C12H16O3

>  <Molecular weight>
208.25

>  <Synonyms>
NCS 16704

>  <Class>
Phenylpropanes

>  <Occurrence>
Canarium sp.
Myristica sp.

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


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

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

$$$$
C12H14O4
  cdxl220001092517452D

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

>  <Product number>
22470

>  <CAS number>
484-31-1

>  <Molecular formula>
C12H14O4

>  <Molecular weight>
222.24

>  <Synonyms>
Dill apiole

>  <Class>
Phenylpropanes

>  <Occurrence>
Anethum sp.
Petroselinum sp.

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


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

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

$$$$
C12H14O4
  cdxl220001092517452D

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

>  <Product number>
22471

>  <CAS number>
523-80-8

>  <Molecular formula>
C12H14O4

>  <Molecular weight>
222.24

>  <Synonyms>
Apioline; Parsley apiole; Parsley camphor

>  <Class>
Phenylpropanes

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

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


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

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

$$$$
C20H20ClNO4
  cdxl220001092517452D

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

>  <Product number>
22604

>  <CAS number>
1916-10-5

>  <Molecular formula>
C20H20NO4Cl

>  <Molecular weight>
373.83

>  <Synonyms>
Columbamin chloride; Dehydroisocorypalmine chloride

>  <Class>
Nitrogen-containing Compounds

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

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


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

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

$$$$
C23H22O6
  cdxl220001092517452D

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

>  <Product number>
22641

>  <CAS number>
522-17-8

>  <Molecular formula>
C23H22O6

>  <Molecular weight>
394.42

>  <Synonyms>
(-)-Deguelin

>  <Class>
Flavonoids

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


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


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

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

$$$$
C23H22O6
  cdxl220001092517452D

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

>  <Product number>
22642

>  <CAS number>
83-79-4

>  <Molecular formula>
C23H22O6

>  <Molecular weight>
394.42

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

>  <Class>
Flavonoids

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


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


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

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

$$$$
C12H16O4
  cdxl220001092517452D

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

>  <Product number>
23349

>  <CAS number>
94596-28-8

>  <Molecular formula>
C12H16O4

>  <Molecular weight>
224.25

>  <Class>
Organic acids & Esters

>  <Occurrence>
Angelica sp.
Ligusticum sp.

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


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

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

$$$$
C10H13NO3
  cdxl220001092517452D

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

>  <Product number>
23736

>  <CAS number>
483-64-7

>  <Molecular formula>
C10H13NO3

>  <Molecular weight>
195.22

>  <Synonyms>
Damascenine; Methyldamascenine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Nigella sp.

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


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

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

$$$$
C10H12O2
  cdxl220001092517452D

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

>  <Product number>
23737

>  <CAS number>
490-91-5

>  <Molecular formula>
C10H12O2

>  <Molecular weight>
164.20

>  <Synonyms>
Thymoquin

>  <Class>
Quinones

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

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


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

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

$$$$
C19H21ClN2
  cdxl220001092517452D

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

>  <Product number>
23755

>  <CAS number>
596093-98-0

>  <Molecular formula>
C19H21N2 x Cl

>  <Molecular weight>
312.84

>  <Synonyms>
Macaline A

>  <Class>
Imidazole
alkaloids

>  <Occurrence>
Lepidium sp.

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


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

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

$$$$
C20H23ClN2
  cdxl220001092517452D

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

>  <Product number>
23756

>  <CAS number>
596093-97-9

>  <Molecular formula>
C20H23N2 x Cl

>  <Molecular weight>
326.86

>  <Synonyms>
Macaline B

>  <Class>
Imidazole
alkaloids

>  <Occurrence>
Lepidium sp.

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


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

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

$$$$
C13H14N2O2
  cdxl220001092517452D

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

>  <Product number>
23758

>  <CAS number>
5470-37-1

>  <Molecular formula>
C13H14N2O2

>  <Molecular weight>
230.26

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

>  <Class>
Nitrogen-containing Compounds

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

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


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

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

$$$$
C23H39NO
  cdxl220001092517452D

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

>  <Product number>
23759

>  <CAS number>
74058-71-2

>  <Molecular formula>
C23H39NO

>  <Molecular weight>
345.56

>  <Synonyms>
N-Benzylhexadecanamide; Macamide 1

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lepidium sp.

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


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

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

$$$$
C23H26O5
  cdxl220001092517452D

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  1  2  1  0        0
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 10  5  1  0        0
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  2 14  1  0        0
 14 15  2  0        0
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M  END
>  <Reference Substance (en)>
Monascorubrin

>  <Product number>
23760

>  <CAS number>
13283-90-4

>  <Molecular formula>
C23H26O5

>  <Molecular weight>
382.45

>  <Synonyms>
Monasred

>  <Class>
Phenylpropanes

>  <Occurrence>
Monascus sp.

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


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

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

$$$$
C23H30O5
  cdxl220001092517452D

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 10  5  1  0        0
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 13  9  1  0        0
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M  END
>  <Reference Substance (en)>
Ankaflavin

>  <Product number>
23761

>  <CAS number>
50980-32-0

>  <Molecular formula>
C23H30O5

>  <Molecular weight>
386.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Monascus sp.

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


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

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

$$$$
C21H26O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Monascin

>  <Product number>
23762

>  <CAS number>
21516-68-7

>  <Molecular formula>
C21H26O5

>  <Molecular weight>
358.43

>  <Synonyms>
Monascoflavine

>  <Class>
Phenylpropanes

>  <Occurrence>
Monascus sp.

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


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

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

$$$$
C27H46ClNO2
  cdxl220001092517452D

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   -2.2416    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -1.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -1.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -2.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    1.7923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1        0
  1  6  1  6        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 25  1  0        0
  1 24  1  0        0
 24 22  1  0        0
  1 25  1  0        0
  8 26  1  1        0
 11 27  1  1        0
 15 28  1  6        0
 16 29  1  1        0
 20 30  1  6        0
 19 31  1  1        0
 22 32  1  6        0
 23 33  1  6        0
 24 34  1  6        0
  4 35  1  6        0
 12 36  1  6        0
M  END
>  <Reference Substance (en)>
Tomatidine hydrochloride

>  <Product number>
80003

>  <CAS number>
6192-62-7

>  <Molecular formula>
C27H45NO2 × HCl

>  <Molecular weight>
452.12

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

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


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

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

$$$$
C27H43NO2
  cdxl220001092517452D

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

>  <Product number>
80004

>  <CAS number>
126-17-0

>  <Molecular formula>
C27H43NO2

>  <Molecular weight>
413.65

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

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

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


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

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

$$$$
C15H26O
  cdxl220001092517452D

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

>  <Product number>
80005

>  <CAS number>
23089-26-1

>  <Molecular formula>
C15H26O

>  <Molecular weight>
222.37

>  <Synonyms>
Levomenol

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C11H12O5
  cdxl220001092517452D

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

>  <Product number>
80007

>  <CAS number>
7362-37-0

>  <Molecular formula>
C11H12O5

>  <Molecular weight>
224.21

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

>  <Class>
Phenylpropanes

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

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


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

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

$$$$
C16H12O5
  cdxl220001092517452D

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

>  <Product number>
80012

>  <CAS number>
491-80-5

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

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

>  <Class>
Flavonoids

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

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


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

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

$$$$
C32H44O8
  cdxl220001092517452D

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

>  <Product number>
80013

>  <CAS number>
18444-66-1

>  <Molecular formula>
C32H44O8

>  <Molecular weight>
556.70

>  <Synonyms>
alpha-Elaterin

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C10H20O
  cdxl220001092517452D

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

>  <Product number>
80016

>  <CAS number>
23283-97-8

>  <Molecular formula>
C10H20O

>  <Molecular weight>
156.27

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

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


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

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

$$$$
C9H6O2
  cdxl220001092517452D

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

>  <Product number>
80017

>  <CAS number>
91-64-5

>  <Molecular formula>
C9H6O2

>  <Molecular weight>
146.15

>  <Class>
Phenylpropanes

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

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


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

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

$$$$
C6H8O2
  cdxl220001092517452D

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

>  <Product number>
80020

>  <CAS number>
110-44-1

>  <Molecular formula>
C6H8O2

>  <Molecular weight>
112.13

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

>  <Class>
Organic acids & Esters

>  <Occurrence>
Sorbus sp.

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


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

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

$$$$
C7H6O2
  cdxl220001092517452D

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

>  <Product number>
80021

>  <CAS number>
65-85-0

>  <Molecular formula>
C7H6O2

>  <Molecular weight>
122.12

>  <Synonyms>
Benzenecarboxylic acid; Carboxybenzene; Dracylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

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


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

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

$$$$
C15H11ClO6
  cdxl220001092517452D

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

>  <Product number>
80022

>  <CAS number>
528-58-5

>  <Molecular formula>
C15H11O6Cl

>  <Molecular weight>
322.70

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

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.

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


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

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

$$$$
C5H12Cl2N2O2
  cdxl220001092517452D

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

>  <Product number>
80034

>  <CAS number>
80546-88-9

>  <Molecular formula>
C5H10N2O2

>  <Molecular weight>
130.15

>  <Synonyms>
3-Amino 3-pyrrolidinecarboxylic acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cucurbita sp.

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


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

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

$$$$
C9H9NaO5
  cdxl220001092517452D

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

>  <Product number>
80042

>  <CAS number>
67920-52-9

>  <Molecular formula>
C9H9O5Na

>  <Molecular weight>
220.16

>  <Synonyms>
Dan Shen Su Sodium; Sodium Danshensu

>  <Class>
Organic acids & Esters

>  <Occurrence>
Salvia sp.

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


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

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

$$$$
C17H22BrNO4
  cdxl220001092517452D

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

>  <Product number>
80046

>  <CAS number>
114-49-8

>  <Molecular formula>
C17H21NO4 × HBr

>  <Molecular weight>
384.27

>  <Synonyms>
Hydroscine hydrobromide; Hyoscine hydrobromide

>  <Class>
Nitrogen-containing Compounds

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

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


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

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

$$$$
C15H12O4
  cdxl220001092517452D

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

>  <Product number>
80061

>  <CAS number>
68745-38-0

>  <Molecular formula>
C15H12O4

>  <Molecular weight>
256.26

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

>  <Class>
Flavonoids

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

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


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

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

$$$$
C10H16
  cdxl220001092517452D

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

>  <Product number>
80063

>  <CAS number>
79-92-5

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C30H48O4
  cdxl220001092517452D

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

>  <Product number>
80065

>  <CAS number>
4547-24-4

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.71

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

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C44H70O23
  cdxl220001092517452D

 72 79  0  0  1  0  0  0  0  0999 V2000
   -4.0314   -4.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -3.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -2.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Rebaudioside A

>  <Product number>
80067

>  <CAS number>
58543-16-1 

>  <Molecular formula>
C44H70O23

>  <Molecular weight>
967.03

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

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

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


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

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

$$$$
C45H73NO15
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
alpha-Solanine

>  <Product number>
80074

>  <CAS number>
20562-02-1

>  <Molecular formula>
C45H73NO15

>  <Molecular weight>
868.08

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

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


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

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

$$$$
C45H73NO14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
alpha-Chaconine

>  <Product number>
80075

>  <CAS number>
20562-03-2

>  <Molecular formula>
C45H73NO14

>  <Molecular weight>
852.08

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

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


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

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

$$$$
C32H50O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rubusoside

>  <Product number>
80078

>  <CAS number>
64849-39-4

>  <Molecular formula>
C32H50O13

>  <Molecular weight>
642.74

>  <Class>
Isoprenoids

>  <Occurrence>
Rubus sp.
Stevia sp.

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


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

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

$$$$
C30H46O3
  cdxl220001092517452D

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   -0.0323    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    1.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  2  0        0
 33 35  1  0        0
  2 33  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  1  7  1  1        0
  6  8  1  0        0
  6  9  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 12  1  0        0
 12 15  1  0        0
 14 13  1  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  2  0        0
 18 21  1  0        0
 19 27  1  0        0
 26 20  1  0        0
 20 21  1  0        0
 15 22  1  6        0
 14 23  1  1        0
 27 24  1  1        0
 11 25  2  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29  1  1  0        0
  1 26  1  0        0
 12 30  1  0        0
 12 31  1  0        0
 26 32  1  6        0
M  END
>  <Reference Substance (en)>
beta-Elemonic acid

>  <Product number>
80079

>  <CAS number>
28282-25-9

>  <Molecular formula>
C30H46O3

>  <Molecular weight>
454.70

>  <Synonyms>
Elemadienonic acid; 3-Oxotirucallic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

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


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

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

$$$$
C17H15ClO7
  cdxl220001092517452D

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

>  <Product number>
80083

>  <CAS number>
643-84-5

>  <Molecular formula>
C17H15O7Cl

>  <Molecular weight>
366.76

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

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.
Vitis sp.

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


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

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

$$$$
C15H11ClO5
  cdxl220001092517452D

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

>  <Product number>
80084

>  <CAS number>
134-04-3

>  <Molecular formula>
C15H11O5Cl

>  <Molecular weight>
306.70

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

>  <Class>
Flavonoids

>  <Occurrence>
Fragaria sp.

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


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

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

$$$$
C16H13ClO6
  cdxl220001092517452D

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

>  <Product number>
80085

>  <CAS number>
134-01-0

>  <Molecular formula>
C16H13O6Cl

>  <Molecular weight>
336.73

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

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.
Vitis sp.

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


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

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

$$$$
C10H16O
  cdxl220001092517452D

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

>  <Product number>
80087

>  <CAS number>
76-22-2

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C10H16
  cdxl220001092517452D

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

>  <Product number>
80088

>  <CAS number>
498-15-7

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C15H14O7
  cdxl220001092517452D

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

>  <Product number>
80096

>  <CAS number>
1617-55-6

>  <Molecular formula>
C15H14O7

>  <Molecular weight>
306.27

>  <Synonyms>
GC

>  <Class>
Flavonoids

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

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

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


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

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

$$$$
C9H6O3
  cdxl220001092517452D

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

>  <Product number>
80098

>  <CAS number>
93-35-6

>  <Molecular formula>
C9H6O3

>  <Molecular weight>
162.15

>  <Synonyms>
Hydrangin; 7-Hydroxycoumarin; Skimmetin

>  <Class>
Phenylpropanes

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

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


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

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

$$$$
C10H14O
  cdxl220001092517452D

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

>  <Product number>
80099

>  <CAS number>
6485-40-1

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

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

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.
Zingiber sp.

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


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

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

$$$$
C9H10O4
  cdxl220001092517452D

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

>  <Product number>
80106

>  <CAS number>
87-28-5

>  <Molecular formula>
C9H10O4

>  <Molecular weight>
182.18

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

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

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


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

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

$$$$
C7H6O3
  cdxl220001092517452D

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

>  <Product number>
80111

>  <CAS number>
533-31-3

>  <Molecular formula>
C7H6O3

>  <Molecular weight>
138.12

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Sesamum sp.
Zanthoxylum sp.

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


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

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

$$$$
C4H4O4
  cdxl220001092517452D

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

>  <Product number>
80141

>  <CAS number>
110-17-8

>  <Molecular formula>
C4H4O4

>  <Molecular weight>
116.07

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

>  <Class>
Organic acids & Esters

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

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

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


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

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

$$$$
C4H4O4
  cdxl220001092517452D

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

>  <Product number>
80142

>  <CAS number>
110-16-7

>  <Molecular formula>
C4H4O4

>  <Molecular weight>
116.07

>  <Synonyms>
cis-2-Butenedioic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

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


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

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

$$$$
C11H10O5
  cdxl220001092517452D

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

>  <Product number>
80144

>  <CAS number>
43053-62-9

>  <Molecular formula>
C11H10O5

>  <Molecular weight>
222.20

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

>  <Class>
Phenylpropanes

>  <Occurrence>
Pelargonium sp.

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


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

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

$$$$
C19H21NO4
  cdxl220001092517452D

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

>  <Product number>
80145

>  <CAS number>
476-70-0

>  <Molecular formula>
C19H21NO4

>  <Molecular weight>
327.38

>  <Class>
Nitrogen-containing Compounds

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

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


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

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

$$$$
C20H26O4
  cdxl220001092517452D

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

>  <Product number>
80150

>  <CAS number>
5957-80-2

>  <Molecular formula>
C20H26O4

>  <Molecular weight>
330.43

>  <Class>
Isoprenoids

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

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


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

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

$$$$
C8H10O3
  cdxl220001092517452D

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

>  <Product number>
80152

>  <CAS number>
10597-60-1

>  <Molecular formula>
C8H10O3

>  <Molecular weight>
154.17

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

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Olea sp.

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


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

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

$$$$
C10H8O4
  cdxl220001092517452D

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

>  <Product number>
80159

>  <CAS number>
2107-76-8

>  <Molecular formula>
C10H8O4

>  <Molecular weight>
192.17

>  <Class>
Phenylpropanes

>  <Occurrence>
-

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


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

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

$$$$
C8H10O2
  cdxl220001092517452D

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

>  <Product number>
80166

>  <CAS number>
501-94-0

>  <Molecular formula>
C8H10O2

>  <Molecular weight>
138.17

>  <Synonyms>
p-Hydroxyphenethyl alcohol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Olea sp.

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


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

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

$$$$
C29H30O13
  cdxl220001092517452D

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

>  <Product number>
80178

>  <CAS number>
21018-84-8

>  <Molecular formula>
C29H30O13

>  <Molecular weight>
586.55

>  <Class>
Isoprenoids

>  <Occurrence>
Gentiana sp.
Swertia sp.

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


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

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

$$$$
C21H34O2
  cdxl220001092517452D

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

>  <Product number>
80180

>  <CAS number>
35237-02-6

>  <Molecular formula>
C21H34O2

>  <Molecular weight>
318.50

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

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Rhus sp.

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


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

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

$$$$
C21H32O2
  cdxl220001092517452D

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

>  <Product number>
80181

>  <CAS number>
83258-37-1

>  <Molecular formula>
C21H32O2

>  <Molecular weight>
316.49

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

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Rhus sp.

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


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

>  <SMILES>
CCCC1NCCCC1.Cl

$$$$
C21H30O2
  cdxl220001092517452D

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

>  <Product number>
80182

>  <CAS number>
83543-37-7

>  <Molecular formula>
C21H30O2

>  <Molecular weight>
314.47

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

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Rhus sp.

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


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

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

$$$$
C8H18ClN
  cdxl220001092517452D

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

>  <Product number>
80201

>  <CAS number>
15991-59-0

>  <Molecular formula>
C8H17N × HCl

>  <Molecular weight>
163.69

>  <Synonyms>
2-Propylpiperidine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Conium sp.

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


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

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

$$$$
C23H28O7
  cdxl220001092517452D

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

>  <Product number>
80206

>  <CAS number>
58546-54-6

>  <Molecular formula>
C23H28O7

>  <Molecular weight>
416.47

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

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

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


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

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

$$$$
C29H44O12
  cdxl220001092517452D

 44 49  0  0  1  0  0  0  0  0999 V2000
   -0.9230   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9072   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    2.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0702    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0706   -3.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 30  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 30  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
  9 29  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  6        0
 34 38  1  1        0
 35 39  1  6        0
 31 40  1  6        0
 26 41  1  0        0
  4 42  1  1        0
 36 43  1  6        0
 30 44  1  6        0
M  END
>  <Reference Substance (en)>
g-Strophanthin

>  <Product number>
80207

>  <CAS number>
630-60-4

>  <Molecular formula>
C29H44O12

>  <Molecular weight>
584.66

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

>  <Class>
Isoprenoids

>  <Occurrence>
Acokanthera sp.
Strophanthus sp.

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


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

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

$$$$
C21H20O12
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.5020    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
 14 20  1  0        0
 13 21  1  0        0
 15 22  1  0        0
  8 23  1  0        0
 24 23  1  6        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
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 29 24  1  0        0
 25 30  1  1        0
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 28 32  1  1        0
 27 33  1  6        0
M  END
>  <Reference Substance (en)>
Myricitrin

>  <Product number>
80209

>  <CAS number>
17912-87-7

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

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

>  <Class>
Flavonoids

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

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


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

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

$$$$
C18H26N2O12
  cdxl220001092517452D

 32 31  0  0  1  0  0  0  0  0999 V2000
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   -0.3722    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5726   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0012    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7797    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0        0
  5  7  1  0        0
  8  9  2  0        0
  8 10  1  0        0
  2  5  1  0        0
  1  8  1  0        0
  1  2  1  0        0
  2  3  1  1        0
  1  4  1  1        0
 15 16  2  0        0
 15 17  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 12 15  1  0        0
 11 18  1  0        0
 11 12  1  0        0
 12 13  1  1        0
 11 14  1  1        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 21  2  0        0
 27 25  1  1        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 27  1  0        0
 28 32  1  0        0
M  END
>  <Reference Substance (en)>
Nicotine ditartrate

>  <Product number>
80224

>  <CAS number>
65-31-6

>  <Molecular formula>
C10H14N2 × 2 C4H6O6

>  <Molecular weight>
462.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Nicotiana sp.

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


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

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

$$$$
C16H13ClO7
  cdxl220001092517452D

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

>  <Product number>
80225

>  <CAS number>
1429-30-7

>  <Molecular formula>
C16H13O7Cl

>  <Molecular weight>
352.72

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

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.
Vitis sp.

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


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

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

$$$$
C30H48O6
  cdxl220001092517452D

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 34 36  1  0        0
M  END
>  <Reference Substance (en)>
Madecassic acid

>  <Product number>
80229

>  <CAS number>
18449-41-7

>  <Molecular formula>
C30H48O6

>  <Molecular weight>
504.71

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

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.

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


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

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

$$$$
C48H78O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Madecassoside

>  <Product number>
80230

>  <CAS number>
34540-22-2 

>  <Molecular formula>
C48H78O20

>  <Molecular weight>
975.14

>  <Synonyms>
Asiaticoside A

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.

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


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

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

$$$$
C10H6O3
  cdxl220001092517452D

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  1 13  1  0        0
M  END
>  <Reference Substance (en)>
Juglone

>  <Product number>
80231

>  <CAS number>
481-39-0

>  <Molecular formula>
C10H6O3

>  <Molecular weight>
174.16

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

>  <Class>
Quinones

>  <Occurrence>
Juglans sp.

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


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

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

$$$$
C8H8O2
  cdxl220001092517452D

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   -1.7860   -1.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    1.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  7  9  1  0        0
  7 10  2  0        0
M  END
>  <Reference Substance (en)>
4'-Hydroxyacetophenone

>  <Product number>
80232

>  <CAS number>
99-93-4

>  <Molecular formula>
C8H8O2

>  <Molecular weight>
136.15

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

>  <Class>
Aldehydes & Ketones

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

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


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

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

$$$$
C7H4O6
  cdxl220001092517452D

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

>  <Product number>
80239

>  <CAS number>
99-32-1

>  <Molecular formula>
C7H4O6

>  <Molecular weight>
184.10

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

>  <Class>
Organic acids & Esters

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

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


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

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

$$$$
C10H14O
  cdxl220001092517452D

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

>  <Product number>
80240

>  <CAS number>
2244-16-8

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

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

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C10H14O
  cdxl220001092517452D

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

>  <Product number>
80241

>  <CAS number>
499-75-2

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

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

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C33H42O19
  cdxl220001092517452D

 52 56  0  0  1  0  0  0  0  0999 V2000
   -3.6105    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6743    3.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8983   -0.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5417    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2529    2.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 19  1  6        0
 21 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 20 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
  5 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 23 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 23  1  0        0
 34 38  1  6        0
 36 39  1  6        0
 33 40  1  1        0
 35 41  1  1        0
 39 42  1  0        0
 43 42  1  6        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 47 49  1  1        0
 44 50  1  1        0
 45 51  1  1        0
 46 52  1  6        0
M  END
>  <Reference Substance (en)>
Tris-O-(2-hydroxyethyl)rutin

>  <Product number>
80250

>  <CAS number>
7085-55-4

>  <Molecular formula>
C33H42O19

>  <Molecular weight>
742.69

>  <Synonyms>
Troxerutin

>  <Class>
Flavonoids

>  <Occurrence>
-

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


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

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

$$$$
C30H44O7
  cdxl220001092517452D

 40 43  0  0  1  0  0  0  0  0999 V2000
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   -3.6803   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3034    1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 14 19  2  0        0
  3 20  1  0        0
  3 21  1  0        0
  2 22  2  0        0
  1 23  1  1        0
 10 24  1  1        0
  9 25  1  1        0
 12 26  1  1        0
 18 27  1  1        0
 18 28  1  0        0
 17 29  1  6        0
 16 30  1  6        0
  5 31  1  6        0
 11 32  1  6        0
 18 33  1  0        0
 33 34  1  0        0
 33 35  2  0        0
 34 36  2  0        0
 36 37  1  0        0
 37 38  1  0        0
 37 39  1  0        0
 37 40  1  0        0
M  END
>  <Reference Substance (en)>
Cucurbitacin D

>  <Product number>
80254

>  <CAS number>
3877-86-9

>  <Molecular formula>
C30H44O7

>  <Molecular weight>
516.67

>  <Synonyms>
Elatericin A

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C11H8O3
  cdxl220001092517452D

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

>  <Product number>
80267

>  <CAS number>
481-42-5

>  <Molecular formula>
C11H8O3

>  <Molecular weight>
188.18

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

>  <Class>
Quinones

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

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


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

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

$$$$
C30H50O
  cdxl220001092517452D

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

>  <Product number>
80292

>  <CAS number>
559-70-6

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.73

>  <Synonyms>
beta-Amyrenol

>  <Class>
Isoprenoids

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

Zea sp.

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


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

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

$$$$
C24H36O5
  cdxl220001092517452D

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

>  <Product number>
80307

>  <CAS number>
75330-75-5

>  <Molecular formula>
C24H36O5

>  <Molecular weight>
404.55

>  <Synonyms>
Lovastatin; Mevinolin

>  <Class>
Organic acids & Esters

>  <Occurrence>
Monascus sp.

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


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

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

$$$$
C29H36O15
  cdxl220001092517452D

 44 47  0  0  1  0  0  0  0  0999 V2000
    3.2281   -0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6340   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0644   -1.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1842    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1564    2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    3.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  2  1  0        0
  5  1  1  0        0
  2  8  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
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 17 12  1  0        0
 16 18  1  0        0
 15 19  1  0        0
 20 21  1  0        0
 20 25  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 20 26  1  1        0
 23 27  1  6        0
 21 28  1  6        0
 22 29  1  1        0
 25 30  1  6        0
 30 31  1  0        0
 32 31  1  1        0
 27 33  1  0        0
 33 34  1  0        0
 34 13  1  0        0
 26 10  1  0        0
  9  1  2  0        0
  3 35  1  0        0
 32 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 32  1  0        0
 38 41  1  1        0
 40 42  1  6        0
 39 43  1  6        0
 37 44  1  6        0
M  END
>  <Reference Substance (en)>
Forsythoside A

>  <Product number>
80310

>  <CAS number>
79916-77-1

>  <Molecular formula>
C29H36O15

>  <Molecular weight>
624.60

>  <Synonyms>
Forsythiaside

>  <Class>
Phenylpropanes

>  <Occurrence>
Forsythia sp.
Rehmannia sp.

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


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

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

$$$$
C20H18O7
  cdxl220001092517452D

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

>  <Product number>
80311

>  <CAS number>
526-07-8

>  <Molecular formula>
C20H18O7

>  <Molecular weight>
370.36

>  <Class>
Phenylpropanes

>  <Occurrence>
Sesamum sp.

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


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

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

$$$$
C14H12O3
  cdxl220001092517452D

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

>  <Product number>
80322

>  <CAS number>
3902-71-4

>  <Molecular formula>
C14H12O3

>  <Molecular weight>
228.25

>  <Synonyms>
Trimethylpsoralen; Trisoralen

>  <Class>
Phenylpropanes

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

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


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

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

$$$$
C22H28O6
  cdxl220001092517452D

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

>  <Product number>
80324

>  <CAS number>
76-78-8

>  <Molecular formula>
C22H28O6

>  <Molecular weight>
388.45

>  <Synonyms>
Nigakilactone D

>  <Class>
Isoprenoids

>  <Occurrence>
Picrasma sp.
Quassia sp.

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


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

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

$$$$
C11H10O4
  cdxl220001092517452D

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

>  <Product number>
80333

>  <CAS number>
487-06-9

>  <Molecular formula>
C11H10O4

>  <Molecular weight>
206.20

>  <Synonyms>
5,7-Dimethoxycoumarin; Limettin

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.

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


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

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

$$$$
C27H31ClO15
  cdxl220001092517452D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -1.8295    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1177   -0.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4717   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8811   -2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -2.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -0.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -3.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    3.1819    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 22 19  1  6        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 31 33  1  6        0
 29 34  1  6        0
 24 35  1  6        0
 26 36  1  6        0
 30 37  1  1        0
 28 38  1  1        0
 25 39  1  1        0
 23 40  1  1        0
 33 41  1  0        0
 36 42  1  0        0
M  CHG  2  10   1  43  -1
M  END
>  <Reference Substance (en)>
Pelargonidin 3,5-diglucoside chloride

>  <Product number>
80334

>  <CAS number>
17334-58-6

>  <Molecular formula>
C27H31O15Cl

>  <Molecular weight>
630.99

>  <Synonyms>
Pelargonin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Punica sp.
Rosa sp.

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


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

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

$$$$
C28H33ClO16
  cdxl220001092517452D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -1.8297    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0357    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    1.6779    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.7475    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0        0
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  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
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  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
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 23 24  1  0        0
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 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 31 33  1  6        0
 29 34  1  6        0
 24 35  1  6        0
 26 36  1  6        0
 30 37  1  1        0
 28 38  1  1        0
 25 39  1  1        0
 23 40  1  1        0
 33 41  1  0        0
 36 42  1  0        0
M  CHG  2  10   1  45  -1
M  END
>  <Reference Substance (en)>
Peonidin 3,5-diglucoside chloride

>  <Product number>
80335

>  <CAS number>
132-37-6

>  <Molecular formula>
C28H33O16Cl

>  <Molecular weight>
661.01

>  <Synonyms>
Paeonin chloride; Peonin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Paeonia sp.
Rosa sp.

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


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

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

$$$$
C18H16O7
  cdxl220001092517452D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   -2.8738   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  2 20  1  0        0
 14 22  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  3 17  1  0        0
  7 18  2  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Eupatilin

>  <Product number>
80337

>  <CAS number>
22368-21-4

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

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

>  <Class>
Flavonoids

>  <Occurrence>
Tanacetum sp.

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


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

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

$$$$
C15H16O6
  cdxl220001092517452D

 22 26  0  0  1  0  0  0  0  0999 V2000
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 20 21  2  0        0
 21 22  1  0        0
 21 19  1  0        0
  3 16  1  6        0
M  END
>  <Reference Substance (en)>
Picrotoxinin

>  <Product number>
80339

>  <CAS number>
17617-45-7

>  <Molecular formula>
C15H16O6

>  <Molecular weight>
292.29

>  <Class>
Isoprenoids

>  <Occurrence>
Anamirta sp. 

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


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

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

$$$$
C3H7NO2
  cdxl220001092517452D

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

>  <Product number>
80344

>  <CAS number>
56-41-7

>  <Molecular formula>
C3H7NO2

>  <Molecular weight>
89.09

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

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Allium sp.

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


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

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

$$$$
C10H8O4
  cdxl220001092517452D

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

>  <Product number>
80346

>  <CAS number>
508-44-1

>  <Molecular formula>
C10H8O4

>  <Molecular weight>
192.17

>  <Synonyms>
Pulsatilla camphor

>  <Class>
Organic acids & Esters

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

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


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

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

$$$$
C22H20O13
  cdxl220001092517452D

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

>  <Product number>
80349

>  <CAS number>
22688-79-5

>  <Molecular formula>
C21H18O13

>  <Molecular weight>
478.37

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

>  <Class>
Flavonoids

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

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


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

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

$$$$
C10H10O2
  cdxl220001092517452D

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

>  <Product number>
80350

>  <CAS number>
1754-62-7

>  <Molecular formula>
C10H10O2

>  <Molecular weight>
162.19

>  <Synonyms>
trans-Cinnamic acid methyl ester

>  <Class>
Phenylpropanes

>  <Occurrence>
Myroxylon sp.

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


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

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

$$$$
C30H18O10
  cdxl220001092517452D

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

>  <Product number>
80351

>  <CAS number>
1617-53-4

>  <Molecular formula>
C30H18O10

>  <Molecular weight>
538.47

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

>  <Class>
Flavonoids

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

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


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

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

$$$$
C21H24O6
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.4405    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5078   -0.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0        0
 24 25  1  0        0
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  4 22  1  0        0
  3 24  1  0        0
 15 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  8  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
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 19 12  1  6        0
 11 20  1  1        0
 14  7  1  0        0
  8 21  2  0        0
 20  1  1  0        0
M  END
>  <Reference Substance (en)>
Arctigenin

>  <Product number>
80354

>  <CAS number>
7770-78-7

>  <Molecular formula>
C21H24O6

>  <Molecular weight>
372.42

>  <Class>
Phenylpropanes

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

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


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

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

$$$$
C16H9NO7
  cdxl220001092517452D

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    0.4069   -1.7061    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0120   -2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 11 19  1  0        0
  8 22  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 11  2  0        0
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 14  9  2  0        0
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 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 14  1  0        0
M  CHG  2  22   1  24  -1
M  END
>  <Reference Substance (en)>
Aristolochic acid C

>  <Product number>
80355

>  <CAS number>
4849-90-5

>  <Molecular formula>
C16H9NO7

>  <Molecular weight>
327.25

>  <Synonyms>
Aristolochic acid IIIa

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

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


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

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

$$$$
C21H22O11
  cdxl220001092517452D

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  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 17  1  1        0
  7 18  2  0        0
  1 19  1  0        0
  3 20  1  0        0
 14 21  1  0        0
 13 22  1  0        0
 17 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
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 27 29  1  1        0
 24 30  1  1        0
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 26 33  1  6        0
M  END
>  <Reference Substance (en)>
Astilbin

>  <Product number>
80356

>  <CAS number>
29838-67-3

>  <Molecular formula>
C21H22O11

>  <Molecular weight>
450.40

>  <Synonyms>
Taxifolin 3-rhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Harungana sp.
Smilax sp.

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


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

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

$$$$
C41H68O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Astragaloside III

>  <Product number>
80357

>  <CAS number>
84687-42-3

>  <Molecular formula>
C41H68O14

>  <Molecular weight>
784.99

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

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


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

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

$$$$
C36H48O19
  cdxl220001092517452D

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 37 39  1  1        0
M  END
>  <Reference Substance (en)>
Angoroside C

>  <Product number>
80358

>  <CAS number>
115909-22-3

>  <Molecular formula>
C36H48O19

>  <Molecular weight>
784.75

>  <Class>
Phenylpropanes

>  <Occurrence>
Scrophularia sp.

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


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

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

$$$$
C15H20O3
  cdxl220001092517452D

 19 21  0  0  1  0  0  0  0  0999 V2000
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    2.4709    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Atractylenolide III

>  <Product number>
80359

>  <CAS number>
73030-71-4

>  <Molecular formula>
C15H20O3

>  <Molecular weight>
248.32

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

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylodes sp.

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


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

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

$$$$
C20H18O11
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
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    0.5014   -3.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
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  5  4  1  0        0
  5  6  2  0        0
  5  9  1  0        0
  6  7  1  0        0
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  8 10  2  0        0
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 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
  8 20  1  0        0
 15 21  1  0        0
 22 20  1  1        0
 14 23  1  0        0
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 24 25  1  0        0
 25 26  1  0        0
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 27 22  1  0        0
 27 28  1  6        0
 25 29  1  6        0
 26 30  1  1        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Avicularin

>  <Product number>
80361

>  <CAS number>
572-30-5

>  <Molecular formula>
C20H18O11

>  <Molecular weight>
434.36

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

>  <Class>
Flavonoids

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

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


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

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

$$$$
C46H74O17
  cdxl220001092517452D

 70 78  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Bacopasaponin C

>  <Product number>
80362

>  <CAS number>
178064-13-6

>  <Molecular formula>
C46H74O17

>  <Molecular weight>
899.09

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

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


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

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

$$$$
C46H74O20S
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Bacopaside I

>  <Product number>
80363

>  <CAS number>
382148-47-2

>  <Molecular formula>
C46H74O20S

>  <Molecular weight>
979.15

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

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


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

>  <SMILES>
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C47H76O18
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M  END
>  <Reference Substance (en)>
Bacopaside II

>  <Product number>
80364

>  <CAS number>
382146-66-9

>  <Molecular formula>
C47H76O18

>  <Molecular weight>
929.11

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

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


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

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

$$$$
C46H74O17
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M  END
>  <Reference Substance (en)>
Bacopaside X

>  <Product number>
80365

>  <CAS number>
94443-88-6

>  <Molecular formula>
C46H74O17

>  <Molecular weight>
899.09

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

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

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


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

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

$$$$
C47H76O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Bacoside A3

>  <Product number>
80366

>  <CAS number>
157408-08-7

>  <Molecular formula>
C47H76O18

>  <Molecular weight>
929.11

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

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


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

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

$$$$
C30H48O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Bayogenin

>  <Product number>
80368

>  <CAS number>
6989-24-8

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.71

>  <Class>
Isoprenoids

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

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


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

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

$$$$
C11H17ClN2O2
  cdxl220001092517452D

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   -2.1030    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  2  0        0
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M  END
>  <Reference Substance (en)>
Pilocarpine hydrochloride

>  <Product number>
80370

>  <CAS number>
54-71-7

>  <Molecular formula>
C11H16N2O2 × HCl

>  <Molecular weight>
244.72

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Pilocarpus sp.

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


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

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

$$$$
C20H17NO6
  cdxl220001092517452D

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

>  <Product number>
80371

>  <CAS number>
485-49-4

>  <Molecular formula>
C20H17NO6

>  <Molecular weight>
367.36

>  <Synonyms>
Bucuculline

>  <Class>
Nitrogen-containing Compounds

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

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


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

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

$$$$
C18H19NO4
  cdxl220001092517452D

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

>  <Product number>
80376

>  <CAS number>
189307-47-9

>  <Molecular formula>
C18H19NO4

>  <Molecular weight>
313.35

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cuscuta sp.

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


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

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

$$$$
C16H18O9
  cdxl220001092517452D

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

>  <Product number>
80377

>  <CAS number>
1241-87-8

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
1-O-Caffeoylquinic acid

>  <Class>
Phenylpropanes

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

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


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

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

$$$$
C20H21NO4
  cdxl220001092517452D

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

>  <Product number>
80378

>  <CAS number>
522-97-4

>  <Molecular formula>
C20H21NO4

>  <Molecular weight>
339.39

>  <Synonyms>
Tetrahydroberberine; Tetrahydroumbellatine; Xanthopuccine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Zanthoxylum sp.

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


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

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

$$$$
C16H14O4
  cdxl220001092517452D

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

>  <Product number>
80379

>  <CAS number>
19309-14-9

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Synonyms>
Alpinetin chalcone

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Amomum sp.

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


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

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

$$$$
C21H24N2O2
  cdxl220001092517452D

 27 31  0  0  1  0  0  0  0  0999 V2000
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   -0.4056   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -1.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -1.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 24 26  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  4  7  1  0        0
  6  8  1  0        0
  8  9  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 10  2  1  0        0
 12 13  1  0        0
 13 14  1  0        0
  1 14  1  0        0
 14 15  1  6        0
  4 15  1  6        0
  1 16  1  1        0
 11 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 10  1  0        0
 17 20  1  0        0
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 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
  2 24  1  1        0
 24 25  2  0        0
M  END
>  <Reference Substance (en)>
Catharanthine

>  <Product number>
80380

>  <CAS number>
2468-21-5

>  <Molecular formula>
C21H24N2O2

>  <Molecular weight>
336.44

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

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Tabernanthe sp.0

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


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

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

$$$$
C29H38O4
  cdxl220001092517452D

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  2  3  1  0        0
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  4  7  1  0        0
  6  5  2  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 11  2  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 19  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 20  1  0        0
  4 18  1  0        0
  3  1  1  0        0
 19 20  1  0        0
 19 24  1  0        0
 20 21  1  0        0
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  2 25  2  0        0
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 10 27  1  1        0
 15 28  1  1        0
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 20 30  1  1        0
 23 31  1  1        0
M  END
>  <Reference Substance (en)>
Celastrol

>  <Product number>
80381

>  <CAS number>
34157-83-0 

>  <Molecular formula>
C29H38O4 

>  <Molecular weight>
450.62

>  <Synonyms>
Tripterin

>  <Class>
Isoprenoids

>  <Occurrence>
Catha sp.
Maytenus sp.

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


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

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

$$$$
C15H10O4
  cdxl220001092517452D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    2.1360    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
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 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Chrysin

>  <Product number>
80382

>  <CAS number>
480-40-0

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Synonyms>
5,7-Dihydroxyflavone

>  <Class>
Flavonoids

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

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


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

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

$$$$
C20H26O7
  cdxl220001092517452D

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    2.1093    1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    2.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  7  1  0        0
  6  4  1  0        0
  3  5  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  2  0        0
  8 12  1  1        0
 12 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 15 16  1  0        0
 15 17  2  0        0
 16 18  1  6        0
 16 19  1  0        0
 19 20  1  0        0
  9 21  1  1        0
 10 22  1  6        0
  6 23  1  0        0
  9 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 10  1  0        0
 25 27  2  0        0
 24 28  2  0        0
 23 29  1  0        0
M  END
>  <Reference Substance (en)>
Cnicin

>  <Product number>
80384

>  <CAS number>
24394-09-0

>  <Molecular formula>
C20H26O7

>  <Molecular weight>
378.42

>  <Class>
Isoprenoids

>  <Occurrence>
Cnicus sp.
Centaurea sp.

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


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

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

$$$$
C14H14O4
  cdxl220001092517452D

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 13  2  1  0        0
  9 14  2  0        0
 12 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Columbianetin

>  <Product number>
80385

>  <CAS number>
3804-70-4

>  <Molecular formula>
C14H14O4

>  <Molecular weight>
246.26

>  <Class>
Phenylpropanes

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

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

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

>  <SMILES>
OC1=CC(C(OC2)=O)=C(C3=C(O)C(O)=C(O)C=C3C(O[C@@H]4[C@@H](O)[C@H]2O[C@H](OC(C5=CC(O)=C(O)C(O)=C5)=O)[C@H]4O)=O)C(O)=C1O

$$$$
C16H16O5
  cdxl220001092517452D

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

>  <Product number>
80386

>  <CAS number>
23180-65-6

>  <Molecular formula>
C16H16O5

>  <Molecular weight>
288.30

>  <Synonyms>
Acetylcolumbianetin; Libanoridin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Camptotheca sp.
Cnidium sp.
Murraya sp.
Peucedanum sp.

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

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80386

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H
](O)[C@@H](CO)O4)O3)=O)\C

$$$$
C27H22O18
  cdxl220001092517452D

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 38 43  1  0        0
 40 44  1  0        0
 28 45  1  1        0
 26 25  1  6        0
M  END
>  <Reference Substance (en)>
Corilagin

>  <Product number>
80390

>  <CAS number>
23094-69-1

>  <Molecular formula>
C27H22O18

>  <Molecular weight>
634.46

>  <Class>
Tannins

>  <Occurrence>
Aleurites sp.
Arctostaphylos sp.
Euphorbia sp.
Excoecaria sp.
Geranium sp.
Mallotus sp.
Phyllanthus sp.
Punica sp.
Ricinus sp.
Sapium sp.
Terminalia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80390

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O)\C

$$$$
C44H64O24
  cdxl220001092517452D

 68 71  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Crocin

>  <Product number>
80391

>  <CAS number>
42553-65-1 

>  <Molecular formula>
C44H64O24

>  <Molecular weight>
976.98

>  <Synonyms>
Crocetin bis(gentiobiosyl) ester; Crocetin digentiobioside; alpha-Crocin; Crocin 1; Crocin 4

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Verbascum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80391

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

$$$$
C38H54O19
  cdxl220001092517452D

 57 59  0  0  1  0  0  0  0  0999 V2000
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 53 54  1  0        0
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 32 57  1  1        0
M  END
>  <Reference Substance (en)>
Crocin 2

>  <Product number>
80392

>  <CAS number>
55750-84-0

>  <Molecular formula>
C38H54O19

>  <Molecular weight>
814.84

>  <Synonyms>
Crocetin gentiobiosylglucosyl ester; Crocin 3; Tricrocin

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Verbascum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80392

>  <SMILES>
O=C1N2C[C@@H](C3)CNC[C@@H]3C2=CC=C1

$$$$
C16H18O9
  cdxl220001092517452D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -1.4532    0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2568    1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  1  0        0
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  3  4  1  0        0
  3  5  2  0        0
  4  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
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M  END
>  <Reference Substance (en)>
Cryptochlorogenic acid

>  <Product number>
80393

>  <CAS number>
905-99-7

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
4-Caffeoylquinic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Carum sp.
Coffea sp.
Cynara sp.
Ilex sp.
Marrubium sp.
Salvia sp.
Syzygium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80393

>  <SMILES>
[H][C@@]12[C@@H](O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@@H](C)OC)=O

$$$$
C11H14N2O
  cdxl220001092517452D

 14 16  0  0  1  0  0  0  0  0999 V2000
   -1.1271    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9937   -1.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
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  6  1  1  0        0
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  9 13  2  0        0
  4 14  1  1        0
  2 14  1  1        0
M  END
>  <Reference Substance (en)>
Cytisine

>  <Product number>
80401

>  <CAS number>
485-35-8

>  <Molecular formula>
C11H14N2O

>  <Molecular weight>
190.25

>  <Synonyms>
Baptitoxin; Laburnin; Sophorine; Ulexine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Baptisia sp.
Chamaecytisus sp.
Cimicifuga sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Spartium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80401

>  <SMILES>
O=C([C@@](C(C)(C)O)(O)[C@H](C)OC)OCC1=CCN2[C@@]1([H])[C@@H](OC(/C(C)=C\C)=O)CC2

$$$$
C16H27NO5
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.2051    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9382    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1248   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 16 22  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  1        0
  6 11  1  0        0
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 13 15  2  0        0
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 14 17  1  0        0
 14 18  1  1        0
 16 19  1  6        0
 17 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Heliotrine

>  <Product number>
80403

>  <CAS number>
303-33-3

>  <Molecular formula>
C16H27NO5

>  <Molecular weight>
313.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80403

>  <SMILES>
OC1=C(OC2=CC=C(C[C@@H]3C(C=C(C(OC)=C4)OC)=C4CCN3C)C=C2)C=C(C[C@H]5N(C)CCC(C=C6OC)=C5C=C6OC)C=C1

$$$$
C21H33NO7
  cdxl220001092517452D

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    3.4459   -1.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  2  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  3  1  0        0
  1  9  1  1        0
  6 10  1  0        0
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M  END
>  <Reference Substance (en)>
Lasiocarpine

>  <Product number>
80412

>  <CAS number>
303-34-4

>  <Molecular formula>
C21H33NO7

>  <Molecular weight>
411.50

>  <Synonyms>
7-Angelyleuropine; Europine 7-angelate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Symphytum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80412

>  <SMILES>
O[C@@H]1C(C)(C)C[C@]2([H])[C@]([C@@H](O)C[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]([C@@](CO)(C)[C@@H](O[C@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC6)([H])[C@@]46C)(CO)[C@H]1O

$$$$
C38H44N2O6
  cdxl220001092517452D

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 10  9  1  0        0
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M  END
>  <Reference Substance (en)>
Dauricine

>  <Product number>
80419

>  <CAS number>
524-17-4

>  <Molecular formula>
C38H44N2O6

>  <Molecular weight>
624.78

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Menispermum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80419

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)NC1

$$$$
C36H58O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Deacylgymnemic acid

>  <Product number>
80420

>  <CAS number>
121686-42-8

>  <Molecular formula>
C36H58O12

>  <Molecular weight>
682.85

>  <Class>
Isoprenoids

>  <Occurrence>
Gymnema sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80420

>  <SMILES>
C[C@]12C(C=CC[C@]1(O)[C@@H](O3)[C@@H]3[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@H](C)[C@@]6([H])CC(C)=C(CO)C(O6)=O)[H])=O

$$$$
C6H13NO4
  cdxl220001092517452D

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   -1.0687   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  1  7  1  1        0
  2  8  1  6        0
  3  9  1  1        0
  4 10  1  6        0
 10 11  1  0        0
M  END
>  <Reference Substance (en)>
1-Deoxynojirimycin

>  <Product number>
80421

>  <CAS number>
19130-96-2

>  <Molecular formula>
C6H13NO4

>  <Molecular weight>
163.17

>  <Synonyms>
5-Amino 1,5-dideoxyglucose; 2-Hydroxymethyl 3,4,5-piperidinetriol; Moranoline

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Morus sp.

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

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80421

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

$$$$
C28H38O6
  cdxl220001092517452D

 39 44  0  0  1  0  0  0  0  0999 V2000
   -4.2109   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4987   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7867   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3440    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1109    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  5 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
  6 18  1  6        0
 10 19  1  1        0
 13 20  1  1        0
  7 21  1  6        0
  8 21  1  6        0
  4 22  2  0        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  0        0
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 28 29  1  0        0
 29 30  2  0        0
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 31 32  1  0        0
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 25 33  1  6        0
 26 34  1  6        0
 27 35  1  1        0
 31 36  2  0        0
 30 37  1  0        0
 37 38  1  0        0
 29 39  1  0        0
M  END
>  <Reference Substance (en)>
12-Deoxywithastramonolide

>  <Product number>
80422

>  <CAS number>
60124-17-6

>  <Molecular formula>
C28H38O6

>  <Molecular weight>
470.61

>  <Synonyms>
Baimantuoluoside C aglycone; 27-Hydroxywithanolide B

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80422

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

$$$$
C25H24O12
  cdxl220001092517452D

 37 39  0  0  1  0  0  0  0  0999 V2000
    2.1838   -1.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  2  0        0
 35 37  1  0        0
  4 35  1  1        0
  2  1  1  1        0
  2  3  1  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  6  9  1  6        0
  7 10  1  6        0
  9 11  1  0        0
 11 12  1  0        0
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 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
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 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 19 22  1  0        0
 10 23  1  0        0
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 23 25  2  0        0
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 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
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 31 34  1  0        0
M  END
>  <Reference Substance (en)>
3,4-Dicaffeoylquinic acid

>  <Product number>
80425

>  <CAS number>
57378-72-0

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
4,5-Dicaffeoylquinic acid (CAS); Isochlorogenic acid C

>  <Class>
Phenylpropanes

>  <Occurrence>
Achyrocline sp.
Arctium sp.
Asarum sp.
Bidens sp.
Cichorium sp.
Coffea sp.
Echinacea sp.
Hedera sp.
Ilex sp.
Menyanthes sp.
Sorbus sp.
Tanacetum sp.
Viburnum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80425

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

$$$$
C25H24O12
  cdxl220001092517452D

 37 39  0  0  1  0  0  0  0  0999 V2000
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    1.8585   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3259    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  2  0        0
 35 37  1  0        0
  4 35  1  1        0
  2  1  1  1        0
  2  3  1  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  6  9  1  6        0
  7 10  1  6        0
  9 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 19 22  1  0        0
  1 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
 31 34  1  0        0
M  END
>  <Reference Substance (en)>
3,5-Dicaffeoylquinic acid

>  <Product number>
80426

>  <CAS number>
2450-53-5

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
Isochlorogenic acid A

>  <Class>
Phenylpropanes

>  <Occurrence>
Achyrocline sp.
Arctium sp.
Asarum sp.
Bidens sp.
Cichorium sp.
Coffea sp.
Echinacea sp.
Hedera sp.
Ilex sp.
Menyanthes sp.
Sorbus sp.
Tanacetum sp.
Viburnum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80426

>  <SMILES>
COC1=C(CN(CCC2=C3C=C4C(OCO4)=C2)C3=C5)C5=CC=C1OC

$$$$
C25H24O12
  cdxl220001092517452D

 37 39  0  0  1  0  0  0  0  0999 V2000
    1.0755   -1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5063   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4668   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -1.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0777   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -2.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -3.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -2.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
  4 35  1  1        0
  2  1  1  1        0
  2  3  1  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  6  9  1  6        0
  7 10  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 19 22  1  0        0
  1 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 23 26  2  0        0
 25 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 29 33  1  0        0
 30 34  1  0        0
M  END
>  <Reference Substance (en)>
4,5-Dicaffeoylquinic acid

>  <Product number>
80427

>  <CAS number>
14534-61-3

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
3,4-Dicaffeoylquinic acid (CAS); Isochlorogenic acid B

>  <Class>
Phenylpropanes

>  <Occurrence>
Achyrocline sp.
Arctium sp.
Asarum sp.
Bidens sp.
Cichorium sp.
Coffea sp.
Echinacea sp.
Hedera sp.
Ilex sp.
Menyanthes sp.
Sorbus sp.
Tanacetum sp.
Viburnum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80427

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC=C(O)C=C2)O3)=O)C3=C1

$$$$
C20H19NO4
  cdxl220001092517452D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.4501   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  3 22  1  0        0
  2 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  2  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 13 16  1  0        0
 14 15  1  0        0
 15 18  2  0        0
 17 16  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
M  END
>  <Reference Substance (en)>
Dihydroberberine

>  <Product number>
80429

>  <CAS number>
483-15-8

>  <Molecular formula>
C20H19NO4

>  <Molecular weight>
337.38

>  <Synonyms>
Dihydroumbellatine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Berberis sp.
Chelidonium sp.
Corydalis sp.
Mahonia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80429

>  <SMILES>
OC1=CC([C@@H]2[C@@H](O)C(C3=C(O2)C=C(O)C=C3O)=O)=CC(O)=C1O

$$$$
C15H12O6
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.5020    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 11  2  0        0
  9 11  1  6        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  1        0
 14 20  1  0        0
  7 21  2  0        0
M  END
>  <Reference Substance (en)>
Dihydrokaempferol

>  <Product number>
80430

>  <CAS number>
480-20-6

>  <Molecular formula>
C15H12O6

>  <Molecular weight>
288.26

>  <Synonyms>
Aromadendrin; Katuranin; 3,4',5,7-Tetrahydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Cassia sp.
Equisetum sp.
Ginkgo sp.
Larix sp.
Morus sp.
Origanum sp.
Pinus sp.
Salix sp.
Silybum sp.
Thuja sp.
Thymus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80430

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

$$$$
C15H12O8
  cdxl220001092517452D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -2.4940   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -2.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 15 17  1  0        0
 14 18  1  0        0
 13 19  1  0        0
  8 20  1  1        0
  7 21  2  0        0
  3 22  1  0        0
  1 23  1  0        0
M  END
>  <Reference Substance (en)>
Dihydromyricetin

>  <Product number>
80431

>  <CAS number>
27200-12-0

>  <Molecular formula>
C15H12O8

>  <Molecular weight>
320.26

>  <Synonyms>
Ampelopsin; Ampeloptin; 3,3',4',5,5',7-Hexahydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Ampelopsis sp.
Larix sp.
Mahonia sp.
Pinus sp.
Salix sp.
Syzygium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80431

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

$$$$
C30H48O3
  cdxl220001092517452D

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

>  <Product number>
80435

>  <CAS number>
-

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Synonyms>
alpha,beta-Elemadienolic acid; alpha,beta-Elemic acid; 3alpha,beta-Hydroxytirucallic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80435

>  <SMILES>
O=C1OC[C@@H](CC2=CC(O)=CC=C2)[C@@H]1CC3=CC=CC(O)=C3

$$$$
C18H22O4
  cdxl220001092517452D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -2.3907    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4435   -0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8706    0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3055    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0736   -0.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -1.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 13 16  1  6        0
 16 17  1  0        0
 14 18  1  6        0
 18 19  1  0        0
 15  7  1  0        0
  9 20  1  0        0
 13 21  1  0        0
 21  6  1  0        0
  2 22  1  0        0
M  END
>  <Reference Substance (en)>
Enterodiol

>  <Product number>
80436

>  <CAS number>
77756-22-0

>  <Molecular formula>
C18H22O4

>  <Molecular weight>
302.37

>  <Class>
Phenylpropanes

>  <Occurrence>
Linum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80436

>  <SMILES>
C/C(CCC(O1)C1(C)C)=C\COC2=C3C(OC(C=C3)=O)=CC4=C2C=CO4

$$$$
C18H18O4
  cdxl220001092517452D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -0.4376    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3331   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  1  7  1  6        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 12 14  1  0        0
  2 15  1  1        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 18 22  1  0        0
M  END
>  <Reference Substance (en)>
Enterolactone

>  <Product number>
80437

>  <CAS number>
78473-71-9

>  <Molecular formula>
C18H18O4

>  <Molecular weight>
298.34

>  <Synonyms>
HPMF

>  <Class>
Phenylpropanes

>  <Occurrence>
Linum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80437

>  <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(C1=C[C@@H](C(N[C@@]5(C(C)C)C(N([C@@H](CC6=CC=CC=C6)C(N7[C@@]8([H])CCC7)=O)[C@@]8(O)O5)=O)=O)CN2C)=C43

$$$$
C21H22O5
  cdxl220001092517452D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0383    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5086   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  2  4  1  0        0
  3  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  6 10  1  0        0
  7 10  1  0        0
 20 12  1  0        0
 12 15  2  0        0
 14 13  2  0        0
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 23 11  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 20  1  0        0
M  END
>  <Reference Substance (en)>
Epoxybergamottin

>  <Product number>
80438

>  <CAS number>
206978-14-5

>  <Molecular formula>
C21H22O5

>  <Molecular weight>
354.40

>  <Synonyms>
Bergamottin 6',7'-epoxide

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80438

>  <SMILES>
OC1=CC2=C(C(CC(C3=CC(O)=C(O)C=C3)O2)=O)C(O)=C1

$$$$
C35H39N5O5
  cdxl220001092517452D

 47 54  0  0  1  0  0  0  0  0999 V2000
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 11 17  1  0        0
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  3 20  1  0        0
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 21  7  2  0        0
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 47 33  1  0        0
M  END
>  <Reference Substance (en)>
Ergocristine

>  <Product number>
80440

>  <CAS number>
511-08-0

>  <Molecular formula>
C35H39N5O5

>  <Molecular weight>
609.73

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Claviceps sp.
Secale sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80440

>  <SMILES>
OC[C@]1(C)[C@]2([H])CC[C@@]3(C)[C@]4(C)C[C@@H](O)[C@@]5(CO)[C@@H](OC(C)=O)[C@H](OC(/C(C)=C/C)=O)C(C)(C)C[C@@]5([H])C4=CC[C@]3([H])[C@@]2(C)CC[C@@H]1O[C@]6([H])O[C@H](C(O)=O)[C@@H](O[C@@]7([H])[C@H](O)
[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@H](O)[C@H]6O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8

$$$$
C15H12O6
  cdxl220001092517452D

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   -0.3745   -2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
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M  END
>  <Reference Substance (en)>
Eriodictyol 

>  <Product number>
80444

>  <CAS number>
4049-38-1

>  <Molecular formula>
C15H12O6

>  <Molecular weight>
288.26

>  <Synonyms>
Huazhongilexone; 3',4',5,7-Tetrahydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Eriodictyon sp.
Kalmia sp.
Lycopus sp.
Mentha sp.
Phyllanthus sp.
Rhododendron sp.
Salix sp.
Sapium sp.
Silybum sp.
Thymus sp.
Verbascum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80444

>  <SMILES>
O[C@H]([C@H]1O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](C(O)=O)O[C@@]1([H])O[C@@H]4[C@](C)(CO)[C@]5([H])CC[C@@]6(C)[C@]7(C)C[C@@H]
(O)[C@@]8(CO)[C@@H](OC(C)=O)[C@H](OC(/C(C)=C\C)=O)C(C)(C)C[C@@]8([H])C7=CC[C@]6([H])[C@@]5(C)CC4

$$$$
C55H86O24
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Escin IA

>  <Product number>
80445

>  <CAS number>
123748-68-5

>  <Molecular formula>
C55H86O24

>  <Molecular weight>
1131.26

>  <Synonyms>
Aescin A

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80445

>  <SMILES>
O=C1C=CC2=CC(O)=C(O)C=C2O1

$$$$
C55H86O24
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Escin IB

>  <Product number>
80446

>  <CAS number>
26339-90-2

>  <Molecular formula>
C55H86O24

>  <Molecular weight>
1131.26

>  <Synonyms>
Aescin B

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80446

>  <SMILES>
OC1=C(C(OC)=CC2=C1C(C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)=C(C4=CC=C(O)C=C4)O2)=O)OC

$$$$
C9H6O4
  cdxl220001092517452D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1431    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
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  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
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  9 11  2  0        0
  1 12  1  0        0
  2 13  1  0        0
M  END
>  <Reference Substance (en)>
Esculetin

>  <Product number>
80449

>  <CAS number>
305-01-1

>  <Molecular formula>
C9H6O4

>  <Molecular weight>
178.14

>  <Synonyms>
Aesculetin; Cichorigenin; Cichoriin aglycone; 6,7-Dihydroxycoumarin; Esculetol; Esculin aglycone

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Capsicum sp.
Fraxinus sp.
Haplopappus sp.
Hydrophyllum sp.
Leucanthemum sp.
Olea sp.
Potentilla sp.
Viburnum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80449

>  <SMILES>
OC1=C(C=CC(C2=CC(C3=C(O2)C=C(C(OC)=C3O)OC)=O)=C1)OC

$$$$
C23H24O12
  cdxl220001092517452D

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  1 32  1  0        0
  2 34  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
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  6  7  1  0        0
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 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  8 20  1  0        0
 20 21  1  6        0
 21 22  1  0        0
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 24 25  1  0        0
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 25 27  1  6        0
 24 28  1  6        0
 23 29  1  6        0
 22 30  1  1        0
 27 31  1  0        0
M  END
>  <Reference Substance (en)>
Eupalitin 3-galactoside

>  <Product number>
80450

>  <CAS number>
35399-32-7

>  <Molecular formula>
C23H24O12

>  <Molecular weight>
492.44

>  <Synonyms>
Betuletrin; 3,4',5-Trihydroxy 6,7-dimethoxyflavone 3-galactoside

>  <Class>
Flavonoids

>  <Occurrence>
Boerhaavia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80450

>  <SMILES>
CN1CCC2=C(C(OC(C(OC)=C3)=CC4=C3CCN(C)[C@@]4([H])CC5=CC=C6C=C5)=C(O)C(OC)=C2)[C@]1([H])CC7=CC=C(C(O6)=C7)OC

$$$$
C18H16O7
  cdxl220001092517452D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    0.7172   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0182   -2.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  5 20  1  0        0
  8 22  1  0        0
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  2  3  2  0        0
  1  4  2  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  6  2  0        0
  6  7  1  0        0
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 15 17  2  0        0
 16 17  1  0        0
 10 18  1  0        0
 14 19  2  0        0
 17  1  1  0        0
M  END
>  <Reference Substance (en)>
Eupatorin

>  <Product number>
80451

>  <CAS number>
855-96-9

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
3',5-Dihydroxy 4',6,7-trimethoxyflavone; 6-Methoxyluteolin 4',7-dimethyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Baccharis sp.
Lippia sp.
Orthosiphon sp.
Salvia sp.
Teucrium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80451

>  <SMILES>
C[C@@]1([C@H](C2=COC=C2)O3)CCCC(C)=C1C3=O

$$$$
C37H40N2O6
  cdxl220001092517452D

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  7 31  1  0        0
 18 39  1  0        0
 36 39  1  0        0
 22 40  1  6        0
  3 41  1  1        0
M  END
>  <Reference Substance (en)>
Fangchinoline

>  <Product number>
80452

>  <CAS number>
436-77-1

>  <Molecular formula>
C37H40N2O6

>  <Molecular weight>
608.72

>  <Synonyms>
7-O-Demethyltetrandine; Frangchinoline; Limacine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Stephania sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80452

>  <SMILES>
CC(C)=CCCC1(C)C=CC2=C(O)C(C(C([C@]34[C@@]5(C/C=C(C)\C(O)=O)OC(C)(C)[C@]3([H])C6)=C[C@@]6([H])C5=O)=O)=C(O4)C(CC=C(C)C)=C2O1

$$$$
C14H16O3
  cdxl220001092517452D

 17 19  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  4  7  1  1        0
  6  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  5  1  0        0
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  9 13  1  1        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  2  0        0
M  END
>  <Reference Substance (en)>
Fraxinellone

>  <Product number>
80453

>  <CAS number>
28808-62-0

>  <Molecular formula>
C14H16O3

>  <Molecular weight>
232.28

>  <Class>
Isoprenoids

>  <Occurrence>
Dictamnus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80453

>  <SMILES>
O=C1C2=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C2OC3=C1C(O)=CC=C3O

$$$$
C38H44O8
  cdxl220001092517452D

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  7 25  1  0        0
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  1 28  1  4        0
 13 14  1  6        0
 17 29  2  0        0
 18 30  1  0        0
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 31 32  1  0        0
 32 30  1  0        0
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 27 42  1  0        0
 42 43  2  0        0
 43 44  1  0        0
 43 45  1  0        0
M  END
>  <Reference Substance (en)>
R,S-Gambogic acid

>  <Product number>
80455

>  <CAS number>
-

>  <Molecular formula>
C38H44O8

>  <Molecular weight>
628.76

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80455

>  <SMILES>
[H][C@@]12C[C@@]([C@]3(C4=CC=CC=C4N5)C5=O)([H])OCC1[C@]6([H])[C@@]3([H])[C@@]2(C=C)CN6C

$$$$
C23H24O6
  cdxl220001092517452D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    1.4496    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
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  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  2  9  1  0        0
  6 10  1  0        0
  4 11  1  0        0
 11 12  1  0        0
  8 12  2  0        0
 11 13  2  0        0
  1 14  1  0        0
 12 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18  8  1  0        0
 18 19  1  0        0
 15 20  1  0        0
 10 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
  9 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 25 27  1  0        0
 22 28  1  0        0
  3 29  1  0        0
M  END
>  <Reference Substance (en)>
Gartanin

>  <Product number>
80456

>  <CAS number>
33390-42-0

>  <Molecular formula>
C23H24O6

>  <Molecular weight>
396.43

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80456

>  <SMILES>
O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC=C2CO)OC

$$$$
C20H22N2O2
  cdxl220001092517452D

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    0.1665   -1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    0.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0        0
  3  5  1  0        0
  5  6  1  0        0
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 12  7  1  0        0
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  8  9  1  0        0
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 11  5  1  0        0
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 11  7  1  0        0
  6 14  1  6        0
  9 15  1  0        0
  7 16  1  0        0
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  4 26  1  1        0
  4 23  1  6        0
 26 27  2  0        0
  1 28  1  0        0
M  END
>  <Reference Substance (en)>
Gelsemine

>  <Product number>
80457

>  <CAS number>
509-15-9

>  <Molecular formula>
C20H22N2O2

>  <Molecular weight>
322.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Gelsemium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80457

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C([C@@]1([H])CC=C2CO)C(O)=O

$$$$
C11H14O5
  cdxl220001092517452D

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   -1.6350   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 17  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  4 10  1  0        0
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  3 12  1  1        0
  6 13  1  1        0
  7 14  1  0        0
 14 15  1  0        0
  5 16  1  1        0
M  END
>  <Reference Substance (en)>
Genipin

>  <Product number>
80458

>  <CAS number>
6902-77-8

>  <Molecular formula>
C11H14O5

>  <Molecular weight>
226.23

>  <Class>
Isoprenoids

>  <Occurrence>
Gardenia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80458

>  <SMILES>
O=C1C=CC2=CC(C=CO3)=C3C(OC/C=C(C)/CCC=C(C)C)=C2O1

$$$$
C16H22O10
  cdxl220001092517452D

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 27 29  1  0        0
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  1  2  1  0        0
  1  4  2  0        0
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  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  3 10  1  1        0
  6 11  1  1        0
  7 12  1  0        0
 12 13  1  0        0
  5 14  1  1        0
 10 15  1  0        0
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 17 25  1  1        0
 25 26  1  0        0
M  END
>  <Reference Substance (en)>
Geniposidic acid

>  <Product number>
80459

>  <CAS number>
27741-01-1

>  <Molecular formula>
C16H22O10

>  <Molecular weight>
374.35

>  <Class>
Isoprenoids

>  <Occurrence>
Eucommia sp.
Gardenia sp.
Lippia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80459

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])[C@](CCC=C(C)C)(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C)C

$$$$
C21H22O4
  cdxl220001092517452D

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 24 25  1  0        0
 25  9  1  0        0
M  END
>  <Reference Substance (en)>
8-Geranyloxypsoralen

>  <Product number>
80460

>  <CAS number>
7437-55-0

>  <Molecular formula>
C21H22O4

>  <Molecular weight>
338.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Citrus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80460

>  <SMILES>
CC1(C)CC[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](OC6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)C(O)=O)C5(C)C)(C(O[C@@H]8O[C@H](CO)[C@@
H](O)[C@H](O)[C@H]8O)=O)[C@@]3([H])C1

$$$$
C36H62O8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginsenoside C-K

>  <Product number>
80461

>  <CAS number>
39262-14-1

>  <Molecular formula>
C36H62O8

>  <Molecular weight>
622.89

>  <Synonyms>
Ginsenoside K; Protopanaxadiol 20-O-glucoside

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80461

>  <SMILES>
CC1(C)C=CC2=C3C(C[C@H](C4=C(O)C=C(O)C=C4)CO3)=CC=C2O1

$$$$
C48H76O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginsenoside Ro

>  <Product number>
80462

>  <CAS number>
34367-04-9

>  <Molecular formula>
C48H76O19

>  <Molecular weight>
957.12

>  <Synonyms>
Chikusetsusaponin V; Polysciasaponin P3

>  <Class>
Isoprenoids

>  <Occurrence>
Achyranthes sp.
Panax sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80462

>  <SMILES>
CC(OC1=CC2=C(C[C@@H](C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)(C)C)O2)C(OC)=C41)=CC4=O

$$$$
C20H20O4
  cdxl220001092517452D

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    2.8903    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  2  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  2  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 12 15  1  1        0
 15 16  2  0        0
 15 20  1  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
  2 21  1  0        0
 18 22  1  0        0
 16 23  1  0        0
  2 24  1  0        0
M  END
>  <Reference Substance (en)>
Glabridin

>  <Product number>
80463

>  <CAS number>
59870-68-7 

>  <Molecular formula>
C20H20O4   

>  <Molecular weight>
324.38

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80463

>  <SMILES>
CN(C)CC1=CNC2=C1C=CC=C2

$$$$
C22H28O10
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -4.1044    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1059   -1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
  7 31  1  0        0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  2  0        0
  6  7  2  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
  1 11  1  0        0
  3 12  2  0        0
 10 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  9  1  0        0
 14 16  1  6        0
 16 17  1  0        0
 16 18  1  0        0
 16 19  1  0        0
 20 18  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 23 27  1  1        0
 24 28  1  6        0
 22 29  1  6        0
 28 30  1  0        0
M  END
>  <Reference Substance (en)>
4'-O-beta-D-Glucosyl 5-O-methylvisamminol

>  <Product number>
80464

>  <CAS number>
84272-85-5

>  <Molecular formula>
C22H28O10

>  <Molecular weight>
452.46

>  <Synonyms>
5-O-Methylvisammioside; 5-O-Methylvisamminol beta-D-glucopyranoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Saposhnikovia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80464

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

$$$$
C11H14N2
  cdxl220001092517452D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.2497   -0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2128   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  3  5  1  0        0
  1  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  1  1  0        0
  8 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
M  END
>  <Reference Substance (en)>
Gramine

>  <Product number>
80465

>  <CAS number>
87-52-5

>  <Molecular formula>
C11H14N2

>  <Molecular weight>
174.25

>  <Synonyms>
3-(N,N-Dimethylaminomethyl)indole

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Arundo sp.
Hordeum sp.
Lupinus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80465

>  <SMILES>
O=C1C=CC2=CC3=C(OC=C3)C(OCC4C(C)(C)O4)=C2O1

$$$$
C30H50O6
  cdxl220001092517452D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -2.8987   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1841   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4729   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1839   -3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 14 28  1  6        0
 17 29  1  1        0
 16 30  1  1        0
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 20 33  1  1        0
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 21 35  1  0        0
 21 36  1  0        0
  3 37  1  0        0
  3 38  1  1        0
 37 39  1  0        0
M  END
>  <Reference Substance (en)>
Gymnemagenin

>  <Product number>
80466

>  <CAS number>
22467-07-8

>  <Molecular formula>
C30H50O6

>  <Molecular weight>
506.73

>  <Class>
Isoprenoids

>  <Occurrence>
Gymnema sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80466

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

$$$$
C16H14O5
  cdxl220001092517452D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.3172   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1073   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0092    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2047    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -0.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1011   -1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  4 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
  1 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21  2  1  0        0
M  END
>  <Reference Substance (en)>
(+/-)-Heraclenin

>  <Product number>
80468

>  <CAS number>
35740-18-2

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Synonyms>
Imperatorin epoxide; Oxyimperatorin; Prangenin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80468

>  <SMILES>
[H][C@]12CCCN[C@@]13C(C=CC4=O)=C(N4)C[C@@H]2C=C(C)C3

$$$$
C10H15NO
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.7840    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3600    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  2  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  7  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  1  0        0
M  END
>  <Reference Substance (en)>
Hordenine

>  <Product number>
80469

>  <CAS number>
539-15-1

>  <Molecular formula>
C10H15NO

>  <Molecular weight>
165.24

>  <Synonyms>
Anhaline; p-Hydroxy N,N-dimethylphenethylamine; Peyocactine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Acacia sp.
Cannabis sp.
Flueggea sp.
Hordeum sp.
Lopophora sp.
Selenicereus sp.
Tamarindus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80469

>  <SMILES>
OC1=CC=C2C(C=C(C(C2=C3C(OCO3)=C4)=C4C(O)=O)[N+]([O-])=O)=C1OC

$$$$
C16H20N2O
  cdxl220001092517452D

 20 23  0  0  1  0  0  0  0  0999 V2000
   -2.1301    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -0.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6 10  1  0        0
  9  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
  5 15  1  1        0
  8 16  1  1        0
 16 17  2  0        0
  6 18  1  1        0
 13 19  2  0        0
 17 18  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Huperzine B

>  <Product number>
80470

>  <CAS number>
103548-82-9

>  <Molecular formula>
C16H20N2O

>  <Molecular weight>
256.35

>  <Synonyms>
Fordimine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Huperzia sp.
Lycopodium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80470

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

$$$$
C17H11NO8
  cdxl220001092517452D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.4286    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    1.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.0605    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4282   -1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -2.0489    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8709   -1.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 25 26  1  0        0
 11 19  1  0        0
  8 22  1  0        0
  3 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  2  0        0
  2 15  1  0        0
 13 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 14  1  0        0
M  CHG  2  22   1  24  -1
M  END
>  <Reference Substance (en)>
7-Hydroxyaristolochic acid I

>  <Product number>
80471

>  <CAS number>
79185-75-4

>  <Molecular formula>
C17H11NO8

>  <Molecular weight>
357.28

>  <Synonyms>
Aristolochic acid VIIa; 7-Hydroxyaristolochic acid A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80471

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

$$$$
C6H6O7
  cdxl220001092517452D

 13 13  0  0  1  0  0  0  0  0999 V2000
   -0.7208   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -0.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  3  8  1  6        0
  2 11  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  2  7  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Hydroxycitric acid lactone

>  <Product number>
80473

>  <CAS number>
27750-13-6

>  <Molecular formula>
C6H6O7

>  <Molecular weight>
190.11

>  <Synonyms>
Garcinia acid lactone

>  <Class>
Organic acids & Esters

>  <Occurrence>
Garcinia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80473

>  <SMILES>
OC1=CC(C(C[C@H](N)C(O)=O)=CN2[H])=C2C=C1

$$$$
C6H13NO3
  cdxl220001092517452D

 10  9  0  0  1  0  0  0  0  0999 V2000
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  6  8  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  1  0        0
  3  5  1  1        0
  3  6  1  0        0
  6  7  1  6        0
M  END
>  <Reference Substance (en)>
4-Hydroxy L-isoleucine

>  <Product number>
80474

>  <CAS number>
781658-23-9

>  <Molecular formula>
C6H13NO3

>  <Molecular weight>
147.17

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Trigonella sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80474

>  <SMILES>
OC1=C(CC=C(C)C)C2=C(C(C(O)=C(C3=CC=C(C=C3)OC)O2)=O)C(O)=C1

$$$$
C11H12N2O3
  cdxl220001092517452D

 17 18  0  0  1  0  0  0  0  0999 V2000
   -1.0391    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582    1.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    2.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -2.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0        0
 15 17  1  0        0
 13 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  6  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  0        0
  8 12  1  0        0
 12 13  1  0        0
 13 14  1  6        0
M  END
>  <Reference Substance (en)>
5-Hydroxy L-tryptophan

>  <Product number>
80477

>  <CAS number>
4350-09-8

>  <Molecular formula>
C11H12N2O3 

>  <Molecular weight>
220.23

>  <Synonyms>
L-5-HTP

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Griffonia sp.
Musa sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80477

>  <SMILES>
OC1=C(C=CC2=C1C3=C4[C@](N(C)CCC4=CC(OC)=C3OC)([H])C2)OC.Cl

$$$$
C21H20O6
  cdxl220001092517452D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.4121    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -2.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
  4 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 12  1  0        0
 11  7  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  8 17  1  0        0
  7 18  1  0        0
 10 19  1  0        0
 13 20  2  0        0
 18 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
 14 25  1  0        0
 15  1  1  0        0
M  END
>  <Reference Substance (en)>
Icaritin

>  <Product number>
80478

>  <CAS number>
118525-40-9

>  <Molecular formula>
C21H20O6

>  <Molecular weight>
368.39

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80478

>  <SMILES>
O=C(C1=C(O)C=C(O)C=C1)/C=C/C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2

$$$$
C20H24ClNO4
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
    3.1991    0.3139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0693    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    1.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  3 22  1  0        0
 17 24  1  0        0
 16 26  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  7  1  0        0
  6  2  1  0        0
  6  7  2  0        0
  6 18  1  0        0
  7  8  1  0        0
  8  9  1  0        0
 13  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  1  0        0
 13 18  2  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
  2 19  1  0        0
  9 20  1  6        0
 10 21  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Isocorydine hydrochloride

>  <Product number>
80479

>  <CAS number>
13552-72-2

>  <Molecular formula>
C20H23NO4 × HCl

>  <Molecular weight>
377.87

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Corydalis sp.
Dicentra sp.
Eschscholzia sp.
Mahonia sp.
Papaver sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80479

>  <SMILES>
[H][C@]12N(CC[C@]23C(C=CC=C4)=C4NC3=O)C[C@H](CC)[C@@H](/C(C(OC)=O)=C\OC)C1

$$$$
C21H22O9
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -3.9368    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9286   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2141    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2141   -1.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
 11 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15  2  1  0        0
 15 16  2  0        0
  8 17  1  0        0
  5 18  1  0        0
  1 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 22 26  1  1        0
 20 27  1  1        0
 21 28  1  6        0
 23 29  1  6        0
 27 30  1  0        0
 24 17  1  1        0
M  END
>  <Reference Substance (en)>
Isoliquiritin

>  <Product number>
80481

>  <CAS number>
5041-81-6

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.40

>  <Synonyms>
Isoliquiritoside; 2',4,4'-Trihydroxychalcone 4-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80481

>  <SMILES>
CC1(C)[C@H]([C@H]1/C=C(C)\C([C@]23O)=O)CCC([C@H](O)[C@]2([C@@H](O)[C@@H](C)C3)[H])=C

$$$$
C22H28N2O4
  cdxl220001092517452D

 29 32  0  0  1  0  0  0  0  0999 V2000
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    0.0180    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7088    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -1.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 28 29  1  0        0
 10 26  1  0        0
 25 28  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  7  1  6        0
  2  8  1  6        0
  7  9  1  0        0
 10 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  2  1  0        0
 14 15  1  1        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 14 18  1  6        0
 18 19  2  0        0
 15 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 16  1  0        0
  6 24  1  1        0
 24 10  1  0        0
 24 25  2  0        0
M  END
>  <Reference Substance (en)>
Isorhynchophylline

>  <Product number>
80483

>  <CAS number>
6859-01-4

>  <Molecular formula>
C22H28N2O4

>  <Molecular weight>
384.48

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80483

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

$$$$
C20H30O4
  cdxl220001092517452D

 25 27  0  0  1  0  0  0  0  0999 V2000
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    2.0232   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3073   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5127   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0002    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  0        0
 17  1  1  0        0
  1  3  1  0        0
 16  2  1  0        0
 16  4  1  0        0
  3  5  2  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  8  9  1  6        0
  7  9  1  6        0
  9 10  1  0        0
  9 11  1  0        0
  2 12  1  1        0
 18 13  1  1        0
 17 14  1  6        0
  1 15  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
 19 22  1  6        0
 20 23  1  6        0
  3 24  1  0        0
 16 25  2  0        0
M  END
>  <Reference Substance (en)>
Lathyrol

>  <Product number>
80485

>  <CAS number>
34420-19-4

>  <Molecular formula>
C20H30O4

>  <Molecular weight>
334.46

>  <Class>
Isoprenoids

>  <Occurrence>
Euphorbia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80485

>  <SMILES>
O=C1C(CC/C=C(C)\CC2=C3C(C)=CO2)=C[C@@]3([H])O1

$$$$
C21H22O4
  cdxl220001092517452D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   -1.4193    1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2888   -0.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 12 24  1  0        0
  1  2  2  0        0
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  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
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  8  9  2  0        0
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 18 19  2  0        0
 17 20  1  0        0
 17 21  1  0        0
 14 22  1  0        0
  3 23  1  0        0
M  END
>  <Reference Substance (en)>
Licochalcone A

>  <Product number>
80486

>  <CAS number>
58749-22-7

>  <Molecular formula>
C21H22O4

>  <Molecular weight>
338.40

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80486

>  <SMILES>
O=C1C(CC/C=C(C)\CC2=C3C(C)=CO2)(O4)[C@H]4[C@@]3([H])O1

$$$$
C15H16O3
  cdxl220001092517452D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -0.0950   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6734    1.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    0.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0        0
  3  2  1  0        0
  2  1  1  0        0
  3  8  2  0        0
  3  7  1  0        0
  4  5  2  0        0
  5  6  1  0        0
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 15 11  1  0        0
  2 16  2  0        0
 13 17  1  0        0
  4 18  1  0        0
  9 19  1  1        0
M  END
>  <Reference Substance (en)>
Linderalactone

>  <Product number>
80488

>  <CAS number>
728-61-0

>  <Molecular formula>
C15H16O3

>  <Molecular weight>
244.29

>  <Class>
Isoprenoids

>  <Occurrence>
Lindera sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80488

>  <SMILES>
O=C1C2=CC=C(O)C=C2O[C@H](C3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3)C1

$$$$
C15H16O4
  cdxl220001092517452D

 20 23  0  0  1  0  0  0  0  0999 V2000
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 10  4  1  0        0
 11 12  2  0        0
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 14 15  1  0        0
 15 11  1  0        0
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 13 17  1  0        0
  4 18  1  0        0
  9 19  1  1        0
  3 20  1  0        0
 20  8  1  1        0
M  END
>  <Reference Substance (en)>
Linderane

>  <Product number>
80489

>  <CAS number>
13476-25-0

>  <Molecular formula>
C15H16O4

>  <Molecular weight>
260.29

>  <Class>
Isoprenoids

>  <Occurrence>
Lindera sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80489

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C(O[C@@H]2C3=CC=C(O)C(O)=C3)=C1[C@@H]2C(O)=O)O[C@H](CC4=CC(O)=C(O)C=C4)C(O)=O

$$$$
C21H22O9
  cdxl220001092517452D

 30 33  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Liquiritin

>  <Product number>
80490

>  <CAS number>
551-15-5

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.40

>  <Synonyms>
4',7-Dihydroxyflavanone 4'-glucoside; Liquiritoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80490

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C([C@]1(C[C@H](O)[C@@H]2C)[H])C(O)=O

$$$$
C27H22O12
  cdxl220001092517452D

 39 42  0  0  1  0  0  0  0  0999 V2000
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  1  2  2  0        0
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 18  1  1  0        0
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 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Lithospermic acid

>  <Product number>
80491

>  <CAS number>
28831-65-4

>  <Molecular formula>
C27H22O12

>  <Molecular weight>
538.47

>  <Synonyms>
Lithospermic acid A

>  <Class>
Phenylpropanes

>  <Occurrence>
Anchusa sp.
Heliotropium sp.
Lithospermum sp.
Lycopus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80491

>  <SMILES>
[H][C@]1([N+](C)(C)CC2)CC3=CC=C(C(O)=C3C4=C1C2=CC(OC)=C4O)OC.[Cl-]

$$$$
C16H24O10
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -0.7443   -0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -2.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -1.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    0.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    2.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    3.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -3.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -3.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0        0
 27 29  1  0        0
  3 27  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  5  8  1  1        0
  6  9  1  1        0
  7 10  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  1        0
 12 15  1  1        0
 10 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 10  1  0        0
 10 21  1  6        0
 20 22  1  6        0
 18 23  1  6        0
 19 24  1  1        0
 17 25  1  1        0
 25 26  1  0        0
M  END
>  <Reference Substance (en)>
Loganic acid

>  <Product number>
80492

>  <CAS number>
22255-40-9

>  <Molecular formula>
C16H24O10

>  <Molecular weight>
376.36

>  <Class>
Isoprenoids

>  <Occurrence>
Gentiana sp.
Strychnos sp.
Vinca sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80492

>  <SMILES>
O=C(CC(O)=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O

$$$$
C20H24ClNO4
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -1.7660   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -1.6675    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5150   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -2.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4825    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
  1 23  1  0        0
 16 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 12  1  0        0
  6  7  1  0        0
  7  8  1  0        0
 13  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 14  1  0        0
 12 13  2  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
  8 18  1  6        0
  9 19  1  0        0
 17 20  1  0        0
  4 21  1  0        0
  9 22  1  0        0
M  CHG  2   9   1  27  -1
M  END
>  <Reference Substance (en)>
Magnoflorine chloride

>  <Product number>
80493

>  <CAS number>
6681-18-1

>  <Molecular formula>
C20H24NO4Cl

>  <Molecular weight>
377.87

>  <Synonyms>
Corytuberine methochloride; Escholine chloride; Thalictrine chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.
Actaea sp.
Anamirta sp.
Aquilegia sp.
Aristolochia sp.
Berberis sp.
Caltha sp.
Caulophyllum sp.
Chelidonium sp.
Corydalis sp.
Eschscholzia sp.
Helleborus sp.
Magnolia sp.
Mahonia sp.
Zant
hoxylum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80493

>  <SMILES>
OC1=CC(OC2=CC(O)=C(CC=C(C)C)C(O)=C2C3=O)=C3C(CC=C(C)C)=C1O

$$$$
C14H14N2O5
  cdxl220001092517452D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5486    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    1.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -1.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0        0
 16 18  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 11 16  1  0        0
 15 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  7 10  1  0        0
 10 11  1  0        0
 11 12  1  4        0
 12 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
M  END
>  <Reference Substance (en)>
N-Malonyl DL-tryptophan

>  <Product number>
80494

>  <CAS number>
-

>  <Molecular formula>
C14H14N2O5

>  <Molecular weight>
290.28

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ginkgo sp.
Glycine sp.
Solanum sp.
Triticum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80494

>  <SMILES>
OC1=C(C=C(C[C@@H]2[C@@H](CC3=CC(OC)=C(O)C=C3)COC2=O)C=C1)OC

$$$$
C23H24O6
  cdxl220001092517452D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.4968   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -2.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  1  0        0
  9 14  2  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
  2 24  1  0        0
  3 15  1  0        0
  1 16  1  0        0
 16 17  1  0        0
 17 18  2  0        0
  8 19  2  0        0
 14 20  1  0        0
 12 25  1  0        0
 13 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 18 26  1  0        0
 18 27  1  0        0
 23 28  1  0        0
 23 29  1  0        0
M  END
>  <Reference Substance (en)>
?-Mangostin

>  <Product number>
80496

>  <CAS number>
31271-07-5

>  <Molecular formula>
C23H24O6

>  <Molecular weight>
396.44

>  <Synonyms>
Demethylmangostin; Normangostin

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80496

>  <SMILES>
CC1(C)[C@@H](O[C@]2([H])O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]4([H])C1=CC[C@]5([H])[C@@]4(C)[C@H](O)C[C@@]6(C)[C@@]5(C)CC[C@]6([H])[C@H](C)CC[C@H](C(C)(C)
O)O[C@H]7[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)O7

$$$$
C20H22O6
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -1.7101   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -0.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0732    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
(-)-Matairesinol

>  <Product number>
80497

>  <CAS number>
580-72-3

>  <Molecular formula>
C20H22O6

>  <Molecular weight>
358.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Arctium sp.
Arnica sp.
Callitris sp.
Oenanthe sp.
Picea sp.
Stellera sp.
Wikstroemia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80497

>  <SMILES>
OC1=C(C(OC)=O)C(C=CC(C)(C)O2)=C2C3=C1C=CC=C3

$$$$
C60H102O29
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Mogroside V

>  <Product number>
80498

>  <CAS number>
88901-36-4

>  <Molecular formula>
C60H102O29

>  <Molecular weight>
1287.46

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80498

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C([C@@]1([H])C=C[C@]2(O)CO)C(O)=O

$$$$
C17H16O4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Mollugin

>  <Product number>
80499

>  <CAS number>
55481-88-4

>  <Molecular formula>
C17H16O4

>  <Molecular weight>
284.31

>  <Synonyms>
Rubimaillin

>  <Class>
Quinones

>  <Occurrence>
Rubia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80499

>  <SMILES>
OC1=CC(O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC=C1/C=C/C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3

$$$$
C16H22O11
  cdxl220001092517452D

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   -0.5480   -3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0        0
  3 28  1  0        0
  1  2  1  0        0
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  2  3  2  0        0
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  7  8  1  0        0
  5  9  1  1        0
  6 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 12 15  1  6        0
  6 16  1  1        0
  8 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
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 20 21  1  0        0
 21  8  1  0        0
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 18 23  1  1        0
  8 24  1  6        0
 21 25  1  6        0
 19 26  1  6        0
 23 27  1  0        0
M  END
>  <Reference Substance (en)>
Monotropein

>  <Product number>
80500

>  <CAS number>
5945-50-6

>  <Molecular formula>
C16H22O11

>  <Molecular weight>
390.34

>  <Class>
Isoprenoids

>  <Occurrence>
Galium sp.
Morinda sp.
Pirola sp.
Vaccinium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80500

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

$$$$
C26H32O14
  cdxl220001092517452D

 40 43  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Mulberroside A

>  <Product number>
80501

>  <CAS number>
102841-42-9

>  <Molecular formula>
C26H32O14

>  <Molecular weight>
568.53

>  <Class>
Phenylpropanes

>  <Occurrence>
Morus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80501

>  <SMILES>
OC1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C3C(OC(C=C(O)C([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C5O)=C5C3=O)=C1

$$$$
C16H18O9
  cdxl220001092517452D

 25 26  0  0  1  0  0  0  0  0999 V2000
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 23 24  2  0        0
 23 25  1  0        0
  6 23  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
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  2 19  1  6        0
  3 20  1  1        0
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M  END
>  <Reference Substance (en)>
Neochlorogenic acid

>  <Product number>
80504

>  <CAS number>
906-33-2

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
3-Caffeoylquinic acid (IUPAC); 5-Caffeoylquinic acid (CAS)

>  <Class>
Phenylpropanes

>  <Occurrence>
Carum sp.
Coffea sp.
Cynara sp.
Euphorbia sp.
Ilex sp.
Humulus sp.
Marsdenia sp.
Menyanthes sp.
Oenothera sp.
Pimpinella sp.
Plantago sp.
Punica sp.
Ricinus sp.
Salix sp.
Salvia sp.
Solidago sp.
Sorbu
s sp.
Viburnum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80504

>  <SMILES>
C[N+](C1=C2C=C(OCO3)C3=CC2=CC=C1C4=C5)=CC4=CC(OC)=C5OC.[Cl-]

$$$$
C25H28O16
  cdxl220001092517452D

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 36 31  1  0        0
 35 37  1  6        0
 33 38  1  6        0
 32 39  1  1        0
 34 40  1  1        0
 37 41  1  0        0
 31 15  1  6        0
M  END
>  <Reference Substance (en)>
Neomangiferin

>  <Product number>
80505

>  <CAS number>
64809-67-2

>  <Molecular formula>
C25H28O16

>  <Molecular weight>
584.49

>  <Class>
Phenylpropanes

>  <Occurrence>
Anemarrhena sp.
Gentiana sp.
Mangifera sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80505

>  <SMILES>
O=C1C[C@H](OC(C)=O)[C@@]([C@]2([H])[C@]3(C)[C@]([C@H]4C(O[C@H]5C6=COC=C6)=O)(O4)[C@@]5(C)CC2)(C)[C@](CC3=O)([H])C(C)(C)O1

$$$$
C21H18ClNO4
  cdxl220001092517452D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.8709   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1482   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2890    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7183    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5828   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8506   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -1.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    0.8532    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
 15 23  1  0        0
 14 25  1  0        0
 19  2  2  0        0
 18  1  2  0        0
  1  4  1  0        0
  3  2  1  0        0
  3  4  1  0        0
  3  7  2  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  8  2  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  2  0        0
 11 12  1  0        0
 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 10 17  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
M  CHG  2  10   1  27  -1
M  END
>  <Reference Substance (en)>
Nitidine chloride

>  <Product number>
80506

>  <CAS number>
13063-04-2

>  <Molecular formula>
C21H18NO4Cl

>  <Molecular weight>
383.83

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Zanthoxylum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80506

>  <SMILES>
O=C1C=C[C@@]([C@]2([H])[C@]3(C)[C@]([C@H]4C(O[C@H]5C6=COC=C6)=O)(O4)[C@@]5(C)CC2)(C)[C@](CC3=O)([H])C(C)(C)O1

$$$$
C28H34O9
  cdxl220001092517452D

 39 44  0  0  1  0  0  0  0  0999 V2000
   -2.1923    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4198    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2626    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1175   -0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6025   -2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6413    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 19  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 20  1  0        0
  3 25  2  0        0
  5 26  1  0        0
  5 27  1  0        0
  7 28  1  6        0
  2 29  1  6        0
  6 30  1  1        0
 10 31  1  6        0
  9 32  2  0        0
 15 33  1  1        0
 16 33  1  1        0
 17 34  2  0        0
 11 35  1  1        0
 14 36  1  6        0
 29 37  1  0        0
 37 38  2  0        0
 37 39  1  0        0
M  END
>  <Reference Substance (en)>
Nomilin

>  <Product number>
80507

>  <CAS number>
1063-77-0

>  <Molecular formula>
C28H34O9

>  <Molecular weight>
514.57

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80507

>  <SMILES>
O=C1C=CC[C@](N1C2)([H])[C@@]3([H])CCC[N+]4([O-])CCC[C@]2([H])[C@]43[H]

$$$$
C26H30O7
  cdxl220001092517452D

 35 40  0  0  1  0  0  0  0  0999 V2000
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   -1.4100    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -0.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2845    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 19  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 20  1  0        0
  3 25  2  0        0
  5 26  1  0        0
  5 27  1  0        0
  7 28  1  6        0
  6 29  1  1        0
 10 30  1  6        0
  9 31  2  0        0
 15 32  1  1        0
 16 32  1  1        0
 17 33  2  0        0
 11 34  1  1        0
 14 35  1  6        0
M  END
>  <Reference Substance (en)>
Obacunone

>  <Product number>
80509

>  <CAS number>
751-03-1

>  <Molecular formula>
C26H30O7

>  <Molecular weight>
454.52

>  <Synonyms>
Obacunoic acid 3,4-lactone; Tricoccin S3

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Dictamnus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80509

>  <SMILES>
C=C(C(C)C)CC[C@H]([C@@]1([H])[C@H](O)C[C@@]([C@]1(C)CC2)(C)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@@H](OC(C)=O)CC4)C(O)=O

$$$$
C15H22N2O2
  cdxl220001092517452D

 23 26  0  0  1  0  0  0  0  0999 V2000
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  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
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 12 13  1  0        0
 13  6  1  0        0
 11 14  1  0        0
 14 15  1  0        0
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  6 19  1  6        0
 10 20  1  6        0
  5 21  1  6        0
  4 22  1  0        0
 11 23  1  1        0
M  CHG  2   4   1  22  -1
M  END
>  <Reference Substance (en)>
Oxysophocarpine

>  <Product number>
80511

>  <CAS number>
26904-64-3

>  <Molecular formula>
C15H22N2O2

>  <Molecular weight>
262.35

>  <Synonyms>
Sophocarpidine; Sophocarpine N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80511

>  <SMILES>
O=C(CCC1=CC=C(O)C=C1)C2=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C(O)C=C2O

$$$$
C33H52O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Pachymic acid

>  <Product number>
80512

>  <CAS number>
29070-92-6

>  <Molecular formula>
C33H52O5

>  <Molecular weight>
528.78

>  <Synonyms>
Acetyltumulosic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Poria sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80512

>  <SMILES>
CC1(C)[C@H](O[C@]2([H])OC[C@@H](O)[C@H](O)[C@H]2O[C@@]3([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)CC[C@]4([H])C1=CC[C@]5([H])[C@@]4(C)C(C[C@@]6(C)[C@@]5(C)C[C@@H](O)[C@]6([H])[C@@]7(C)OC(C(C)C)=CC7=O)=O

$$$$
C21H24O10
  cdxl220001092517452D

 31 33  0  0  1  0  0  0  0  0999 V2000
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  5  6  2  0        0
  6  1  1  0        0
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M  END
>  <Reference Substance (en)>
Phloridzin

>  <Product number>
80513

>  <CAS number>
60-81-1

>  <Molecular formula>
C21H24O10

>  <Molecular weight>
436.42

>  <Synonyms>
Floridzin; Phloretin 2'-glucoside; Phloridzosid; Phlorizin

>  <Class>
Flavonoids

>  <Occurrence>
Kalmia sp.
Malus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80513

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

$$$$
C41H62O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Picfeltarraenin IA

>  <Product number>
80514

>  <CAS number>
97230-47-2

>  <Molecular formula>
C41H62O13

>  <Molecular weight>
762.92

>  <Class>
Isoprenoids

>  <Occurrence>
Picria sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80514

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

$$$$
C14H12O2
  cdxl220001092517452D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4277    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1414    1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -1.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
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 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  4 15  1  0        0
  2 16  1  0        0
M  END
>  <Reference Substance (en)>
Pinosylvin

>  <Product number>
80516

>  <CAS number>
22139-77-1

>  <Molecular formula>
C14H12O2

>  <Molecular weight>
212.25

>  <Synonyms>
trans-3,5-Dihydroxystilbene; (E)-3,5-Stilbenediol

>  <Class>
Phenylpropanes

>  <Occurrence>
Inula sp.
Pinus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80516

>  <SMILES>
[H][C@]12C(CO)(CO)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]1(C)[C@](CC=C4[C@@]5(C)C[C@@H](O)[C@]6(C(O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O[C@]9(
[H])OC[C@@H](O)[C@H](O[C@@]%10([H])[C@H](O)[C@@](O)(CO)CO%10)[C@H]9O)[C@H](C)O8)=O)[C@@]4([H])CC(C)(C)CC6)([H])[C@@]5(C)CC2

$$$$
C15H14O2
  cdxl220001092517452D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.4277    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4471   -1.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
  4 16  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
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 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  2 15  1  0        0
M  END
>  <Reference Substance (en)>
Pinosylvin monomethyl ether

>  <Product number>
80517

>  <CAS number>
35302-70-6

>  <Molecular formula>
C15H14O2

>  <Molecular weight>
226.28

>  <Synonyms>
(E)-3-Hydroxy 5-methoxystilbene; Pinosylvin 3-methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Pinus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80517

>  <SMILES>
OC1=CC=C(C2CC(C3=C(O2)C=C(O)C(CC=C(C)C)=C3O)=O)C=C1

$$$$
C57H92O28
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Platycodin D

>  <Product number>
80518

>  <CAS number>
58479-68-8

>  <Molecular formula>
C57H92O28

>  <Molecular weight>
1225.34

>  <Class>
Isoprenoids

>  <Occurrence>
Platycodon sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80518

>  <SMILES>
O=C1C=C(CO[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O2)OC3=CC4=C(C[C@@H](C(C)(C)O)O4)C(OC)=C13

$$$$
C20H20O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
6-Prenylnaringenin

>  <Product number>
80520

>  <CAS number>
68682-01-9

>  <Molecular formula>
C20H20O5

>  <Molecular weight>
340.38

>  <Synonyms>
4',5,7-Trihydroxy 6-prenylflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80520

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)CC3=CC[C@@]1([H])[C@@](C[C@@]7([H])
[C@]8([H])[C@H](C)[C@](CC[C@@H](C)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)(O)O7)([H])[C@]8(C)CC2

$$$$
C22H28O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Prim-O-glucosylcimifugin

>  <Product number>
80521

>  <CAS number>
80681-45-4

>  <Molecular formula>
C22H28O11

>  <Molecular weight>
468.46

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Saposhnikovia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80521

>  <SMILES>
O=C(C1=CC[C@@]2(C(O[C@@](/C=C/C=C(C)/C(O)=O)(C)[C@@H]3CC2)=O)[C@]3(OC(C)=O)CC1)OC

$$$$
C51H84O22
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Protodioscin

>  <Product number>
80522

>  <CAS number>
55056-80-9

>  <Molecular formula>
C51H84O22

>  <Molecular weight>
1049.22

>  <Class>
Isoprenoids

>  <Occurrence>
Costus sp.
Smilax sp.
Tribulus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80522

>  <SMILES>
OC1=C(O)C(C2=C(O)C(O)=C(O)C=C2C3=O)=C4OC(C5=C(O)C(O)=C(C6=C(C(OC[C@H]7OC(O)[C@H](OC8=O)C(OC(C9=C(C%10=C(O)C(O)=C(O)C=C%108)C(O)=C(O)C(O)=C9)=O)[C@@H]7O3)=O)C=C(O)C(O)=C6O)C%11=C5C4=C1C(O%11)=O)=O

$$$$
C23H28O8
  cdxl220001092517452D

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  1  2  1  0        0
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 22 23  1  0        0
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M  END
>  <Reference Substance (en)>
Pseudolaric acid B

>  <Product number>
80523

>  <CAS number>
82508-31-4

>  <Molecular formula>
C23H28O8

>  <Molecular weight>
432.47

>  <Synonyms>
O-Acetylpseudolaric acid C; Pseudolarix acid B

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80523

>  <SMILES>
[H][C@]12N(CC[C@]2(C(C=CC=C3)=C3N4)C4=O)C[C@H](CC)[C@@H](/C(C(OC)=O)=C\OC)C1

$$$$
C48H28O30
  cdxl220001092517452D

 78 88  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Punicalagin (A + B mixture)

>  <Product number>
80524

>  <CAS number>
65995-63-3

>  <Molecular formula>
C48H28O30

>  <Molecular weight>
1084.73

>  <Class>
Tannins

>  <Occurrence>
Punica sp.
Terminalia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80524

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

$$$$
C22H28N2O4
  cdxl220001092517452D

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  5  7  1  6        0
  2  8  1  6        0
  7  9  1  0        0
 10 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 14 13  1  1        0
 14  2  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 14 18  1  1        0
 18 19  2  0        0
 15 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 16  1  0        0
  6 24  1  1        0
 24 10  1  0        0
 24 25  2  0        0
 15 14  1  0        0
M  END
>  <Reference Substance (en)>
Rhynchophylline

>  <Product number>
80526

>  <CAS number>
76-66-4

>  <Molecular formula>
C22H28N2O4   

>  <Molecular weight>
384.48

>  <Synonyms>
Mitrinermine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80526

>  <SMILES>
OC1=C(O)C=CC(/C=C/C2=C(/C=C/C(O[C@H](CC3=CC(O)=C(O)C=C3)C(O)=O)=O)C=CC(O)=C2O)=C1

$$$$
C7H6O3
  cdxl220001092517452D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.7172    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  6  8  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
M  END
>  <Reference Substance (en)>
Salicylic acid

>  <Product number>
80529

>  <CAS number>
69-72-7

>  <Molecular formula>
C7H6O3

>  <Molecular weight>
138.12

>  <Synonyms>
2-Hydroxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Acacia sp.
Aloe sp.
Ballota sp.
Betula sp.
Carex sp.
Carum sp.
Cheiranthus sp.
Cimicifuga sp.
Cinnamomum sp.
Coccinia sp.
Cornus sp.
Cyamopsis sp.
Dorema sp.
Filipendula sp.
Fragaria sp.
Galium sp.
Ga
ultheria sp.
Globularia sp.
Hyacinthus sp.
Laurus sp.
Melilotus sp.
Melissa sp.
Origanum sp.
Phyllanthus sp.
Piper sp.
Rosa sp.
Satureja sp.
Thymus sp.
Vaccinium sp.
Viola sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80529

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65CC[C@H](C)CO6)([H])C1

$$$$
C26H22O10
  cdxl220001092517452D

 36 38  0  0  1  0  0  0  0  0999 V2000
    3.1856   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135   -0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4739    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    1.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1802   -2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -1.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 13 34  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  9 16  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 15 18  1  0        0
 16 17  2  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 11 22  2  0        0
 14 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 26 29  1  0        0
 25 30  1  0        0
 19 31  1  0        0
  1 32  1  0        0
  2 33  1  0        0
M  END
>  <Reference Substance (en)>
Salvianolic acid A

>  <Product number>
80530

>  <CAS number>
96574-01-5

>  <Molecular formula>
C26H22O10

>  <Molecular weight>
494.46

>  <Synonyms>
Dan phenolic acid A

>  <Class>
Phenylpropanes

>  <Occurrence>
Anchusa sp.
Heliotropium sp.
Lithospermum sp.
Lycopus sp.
Salvia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80530

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

$$$$
C27H44O3
  cdxl220001092517452D

 36 41  0  0  1  0  0  0  0  0999 V2000
    2.0997    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3793    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3134    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -1.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -2.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  6        0
 11 35  1  1        0
 12 36  1  1        0
M  END
>  <Reference Substance (en)>
Sarsasapogenin

>  <Product number>
80531

>  <CAS number>
126-19-2

>  <Molecular formula>
C27H44O3

>  <Molecular weight>
416.65

>  <Synonyms>
Parigenin

>  <Class>
Isoprenoids

>  <Occurrence>
Anemarrhena sp.
Asparagus sp.
Cornus sp.
Smilax sp.
Yucca sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80531

>  <SMILES>
OC(C=CC(C[C@H]([C@](CC1=CC=C(O)C(OC)=C1)([H])CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)C2)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C4)=C4OC

$$$$
C20H26O6
  cdxl220001092517452D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -2.4960    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    1.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7734    1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -2.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
 20 23  1  0        0
  4 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  1  1        0
 10 11  1  0        0
  3 12  1  0        0
  9 13  1  0        0
  9 14  1  1        0
 14 15  1  0        0
 13 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 19 22  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Secoisolariciresinol

>  <Product number>
80532

>  <CAS number>
145265-02-7

>  <Molecular formula>
C20H26O6

>  <Molecular weight>
362.42

>  <Class>
Phenylpropanes

>  <Occurrence>
Larix sp.
Laurus sp.
Linum sp.
Oenanthe sp.
Picea sp.
Taxus sp.
Urtica sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80532

>  <SMILES>
OC1=C2C([C@@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C5C4=O)([H])C(C=CC=C7O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=C7C2=O)=CC(CO)=C1

$$$$
C33H48O15
  cdxl220001092517452D

 49 52  0  0  1  0  0  0  0  0999 V2000
    0.3552    3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Secoisolariciresinol diglucoside

>  <Product number>
80533

>  <CAS number>
158932-33-3

>  <Molecular formula>
C32H46O16

>  <Molecular weight>
686.71

>  <Synonyms>
SDG

>  <Class>
Phenylpropanes

>  <Occurrence>
Cucurbita sp.
Helianthus sp.
Linum sp.
Sesamum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80533

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C[C@@]3([H])CC[C@@]1([H])[C@@](C[
C@@](O7)([H])[C@]8([H])[C@H](C)[C@]97CC[C@H](C)CO9)([H])[C@]8(C)CC2

$$$$
C42H40O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sennoside C

>  <Product number>
80534

>  <CAS number>
37271-16-2

>  <Molecular formula>
C42H40O19

>  <Molecular weight>
848.77

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80534

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@H](C)CC[C@H](C(C)C)CC)[H]

$$$$
C45H74O17
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Shatavarin IV

>  <Product number>
80536

>  <CAS number>
84633-34-1

>  <Molecular formula>
C45H74O17

>  <Molecular weight>
887.08

>  <Synonyms>
Asparanin B; Curillin H

>  <Class>
Isoprenoids

>  <Occurrence>
Asparagus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80536

>  <SMILES>
O=C1C=CC[C@](N1C2)([H])[C@@]3([H])CCCN4CCC[C@]2([H])[C@]43[H]

$$$$
C35H60O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
beta-Sitosterol D-glucoside

>  <Product number>
80538

>  <CAS number>
474-58-8

>  <Molecular formula>
C35H60O6

>  <Molecular weight>
576.86

>  <Synonyms>
Coriandrinol; Daucosterin; beta-Daucosterol; Eleutheroside A

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.
Gossypium sp.
Serenoa sp.
Triticum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80538

>  <SMILES>
O=C1CCC[C@](N1C2)([H])[C@@]3([H])CCCN4CCC[C@@]2([H])[C@]43[H]

$$$$
C15H22N2O
  cdxl220001092517452D

 22 25  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Sophocarpine

>  <Product number>
80539

>  <CAS number>
6483-15-4

>  <Molecular formula>
C15H22N2O

>  <Molecular weight>
246.35

>  <Synonyms>
13,14-Didehydromatrine

>  <Class>
nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80539

>  <SMILES>
O=C(C1=C2[C@]3(C(C=CC=C4)=C4N2)[C@]5([H])[C@](C=CCN5CC3)(CC)C1)OC.Cl

$$$$
C15H24N2O
  cdxl220001092517452D

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 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  2  0        0
  5 20  1  6        0
 10 21  1  6        0
  6 19  1  1        0
 11 22  1  1        0
M  END
>  <Reference Substance (en)>
Sophoridine

>  <Product number>
80540

>  <CAS number>
6882-68-4

>  <Molecular formula>
C15H24N2O

>  <Molecular weight>
248.36

>  <Synonyms>
Dihydro 5-episophocarpine; 5-Epidihydrosophocarpine; 5beta-Matridin 15-one

>  <Class>
nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80540

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](OC(C)=O)CC[C@]1(C)[C@](CC[C@@]3([H])[C@@]4(C)CC[C@](CC5)(C)[C@]3([H])[C@H](C)C5=C)([H])[C@@]4(C)CC2

$$$$
C21H25ClN2O2
  cdxl220001092517452D

 27 30  0  0  1  0  0  0  0  0999 V2000
    2.1381   -0.7836    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0436   -0.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 12 26  1  0        0
  6  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  1  0        0
  4 12  1  0        0
 12 13  2  0        0
  6 14  1  6        0
  7 15  1  6        0
 15 16  1  0        0
  2 17  1  6        0
 17 18  2  0        0
 18 19  1  0        0
 19  3  1  0        0
 17 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 11 24  1  0        0
 24 25  1  0        0
 25  2  1  0        0
M  END
>  <Reference Substance (en)>
Tabersonine hydrochloride

>  <Product number>
80541

>  <CAS number>
29479-00-3

>  <Molecular formula>
C21H24N2O2 × HCl

>  <Molecular weight>
372.90

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsonia sp. 
Vinca sp.
Voacanga sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80541

>  <SMILES>
OC1=C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC3=C1C(C(C4=CC=C(O)C=C4)=CO3)=O)OC

$$$$
C32H52O2
  cdxl220001092517452D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -1.7989   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5118   -2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3275   -1.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    1.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2268   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 13 28  1  1        0
 14 29  1  6        0
 17 30  1  6        0
 18 31  1  1        0
 22 32  1  6        0
 21 33  2  0        0
  3 34  1  0        0
  3 35  1  0        0
 23 36  1  0        0
 36 37  1  0        0
 36 38  2  0        0
M  END
>  <Reference Substance (en)>
Taraxasterol acetate

>  <Product number>
80542

>  <CAS number>
6426-43-3

>  <Molecular formula>
C32H52O2

>  <Molecular weight>
468.77

>  <Synonyms>
Isolactucerol acetate; Pyrethrol acetate; Saussurol acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Arctium sp.
Cirsium sp.
Inula sp.
Taraxacum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80542

>  <SMILES>
OC1=C(C(O)=CC2=C1C(C(C3=CC=C(O)C=C3)=CO2)=O)OC

$$$$
C22H22O11
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
    2.1555   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4319   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1579   -0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1579    2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    3.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0        0
  9 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 12  1  0        0
 11  7  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 14  1  1  0        0
  8 17  1  0        0
 18 17  1  6        0
 10 19  1  0        0
 13 20  2  0        0
  4 21  1  0        0
 18 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 18  1  0        0
 24 27  1  1        0
 22 28  1  1        0
 25 29  1  6        0
 23 30  1  6        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Tectoridin

>  <Product number>
80543

>  <CAS number>
611-40-5

>  <Molecular formula>
C22H22O11

>  <Molecular weight>
462.41

>  <Synonyms>
Shekanin; Tectorigenin 7-glucoside; 4',5,7-Trihydroxy 6-methoxyisoflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Iris sp.
Pueraria sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80543

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C[C@@]3([H])CC[C@@]1([H])[C@@](C[C@@](O6)([H])[C@]7([H])[C@H](C)[C@]86CC[C@H](C)
CO8)([H])[C@]7(C)CC2

$$$$
C16H12O6
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.0841   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7658   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1963   -0.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  9 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 12  1  0        0
 11  7  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 14  1  1  0        0
 10 17  1  0        0
 13 18  2  0        0
  4 19  1  0        0
  8 20  1  0        0
M  END
>  <Reference Substance (en)>
Tectorigenin

>  <Product number>
80544

>  <CAS number>
548-77-6

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
Tectrigenin; 4',5,7-Trihydroxy 6-methoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Iris sp.
Pueraria sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80544

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@H](O[C@@]5([H])[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)CO7)[C@H](O)[C@@H](CO)O5)[C@H](O)[C@H]4O[C@@]8
([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)C[C@]3([H])CC[C@@]1([H])[C@@](C[C@@](O9)([H])[C@]%10([H])[C@H](C)[C@]%119CC[C@H](C)CO%11)([H])[C@]%10(C)CC2

$$$$
C39H64O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Timosaponin A III

>  <Product number>
80545

>  <CAS number>
41059-79-4

>  <Molecular formula>
C39H64O13

>  <Molecular weight>
740.93

>  <Synonyms>
Anemarsaponin A 3; Filiferin B; Xilingsaponin A; Zhi-mu saponin

>  <Class>
Isoprenoids

>  <Occurrence>
Anemarrhena sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80545

>  <SMILES>
[H][C@@]1(OC2=C3C=C4C(OCO4)=C2)[C@@]3([H])COC5=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=CC=C15

$$$$
C55H90O25
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Tribulosin

>  <Product number>
80546

>  <CAS number>
79974-46-2

>  <Molecular formula>
C55H90O25

>  <Molecular weight>
1151.31

>  <Class>
Isoprenoids

>  <Occurrence>
Tribulus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80546

>  <SMILES>
C[N+]1=CC(C(O)=O)=CC=C1.[Cl-]

$$$$
C22H22O10
  cdxl220001092517452D

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  1 12  1  6        0
  2 13  1  6        0
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M  END
>  <Reference Substance (en)>
Trifolirhizin

>  <Product number>
80547

>  <CAS number>
6807-83-6

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.41

>  <Synonyms>
(-)-Maackiain 3-O-glucoside; Sophojaponicin B1

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Ononis sp.
Sophora sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80547

>  <SMILES>
CC1(C)CC[C@]2(C(O[C@@]3([H])[C@@](O[C@]4([H])O[C@@H](C)[C@@]5([H])[C@@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]4O)([H])[C@@H](O)[C@@H](O)CO3)=O)CC[C@@]7(C)[C@]8(C)CC[C@@]9([H])[C@@](CO)(C)[C@@
H](O[C@]%10([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]%10([H])O[C@@]%11([H])[C@H](O)[C@@H](O)[C@](OC(C[C@](O)(C)CC(O5)=O)=O)([H])CO%11)[C@@H](O)C[C@]9(C)[C@@]8([H])CC=C7[C@]2([H])C1

$$$$
C7H8ClNO2
  cdxl220001092517452D

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    0.3360    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8045   -0.8318    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
M  CHG  2   5   1  11  -1
M  END
>  <Reference Substance (en)>
Trigonelline chloride

>  <Product number>
80548

>  <CAS number>
6138-41-6

>  <Molecular formula>
C7H8NO2Cl

>  <Molecular weight>
173.60

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cannabis sp.
Coffea sp.
Dictamnus sp.
Hevea sp.
Ilex sp.
Phaseolus sp.
Strophanthus sp.
Trigonella sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80548

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

$$$$
C63H98O29
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Tubeimoside I

>  <Product number>
80550

>  <CAS number>
102040-03-9

>  <Molecular formula>
C63H98O29

>  <Molecular weight>
1319.46

>  <Synonyms>
Lobatoside H; Tubeimoside A

>  <Class>
Isoprenoids

>  <Occurrence>
Bolbostemma sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80550

>  <SMILES>
O[C@@H]1C(N2CC1)=NC3=C(C=CC=C3)C2=O

$$$$
C15H20O
  cdxl220001092517452D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -2.4990   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0669    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  1        0
  8 10  1  0        0
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 10 12  2  0        0
 11 13  2  0        0
 13 14  1  0        0
 13 15  1  0        0
  2 16  1  0        0
M  END
>  <Reference Substance (en)>
ar-Turmerone

>  <Product number>
80551

>  <CAS number>
532-65-0

>  <Molecular formula>
C15H20O

>  <Molecular weight>
216.32

>  <Class>
Isoprenoids

>  <Occurrence>
Curcuma sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80551

>  <SMILES>
C[C@]12CC[C@H](O)C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])C[C@@]6(C)C[C@@H]5OC6=O

$$$$
C11H10N2O2
  cdxl220001092517452D

 15 17  0  0  1  0  0  0  0  0999 V2000
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   -1.8292    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0        0
  3  6  1  0        0
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  5  6  2  0        0
  6  7  1  0        0
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M  END
>  <Reference Substance (en)>
Vasicinone

>  <Product number>
80552

>  <CAS number>
486-64-6

>  <Molecular formula>
C11H10N2O2

>  <Molecular weight>
202.21

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Galega sp.
Justicia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80552

>  <SMILES>
C[C@]12C(C=CC[C@]1(O)[C@@H](O3)[C@@H]3[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@@](C)(O)[C@@]6([H])CC(C)=C(C)C(O6)=O)[H])=O

$$$$
C30H46O3
  cdxl220001092517452D

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   -1.6189   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
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 15 16  1  0        0
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 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 18 26  1  1        0
  6 27  1  6        0
  3 28  1  0        0
  3 29  1  0        0
  2 30  1  1        0
 14 31  1  6        0
  9 32  1  6        0
 21 33  1  0        0
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M  END
>  <Reference Substance (en)>
Wilforlide A

>  <Product number>
80555

>  <CAS number>
84104-71-2

>  <Molecular formula>
C30H46O3

>  <Molecular weight>
454.70

>  <Synonyms>
Abruslactone A; Regelide

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80555

>  <SMILES>
C[C@]12C(C=CC[C@]1(O)[C@@H](O3)[C@@H]3[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@H](C)[C@@]6([H])CC(C)=C(C)C(O6)=O)[H])=O

$$$$
C28H38O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Withanolide A

>  <Product number>
80556

>  <CAS number>
32911-62-9

>  <Molecular formula>
C28H38O6

>  <Molecular weight>
470.61

>  <Synonyms>
Withaniol

>  <Class>
Isoprenoids

>  <Occurrence>
Lycium sp.
Withania sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80556

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)CC3=CC[C@@]1([H])[C@@](C[C@@](O6)([H])[C@]7([H])[C@H](C)[C@]86CC[C@@H](C)CO8)([H]
)[C@]7(C)CC2

$$$$
C28H38O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Withanolide B

>  <Product number>
80557

>  <CAS number>
56973-41-2

>  <Molecular formula>
C28H38O5

>  <Molecular weight>
454.61

>  <Synonyms>
Lycium substance B

>  <Class>
Isoprenoids

>  <Occurrence>
Lycium sp.
Withania sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80557

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@]5([H])O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)CC3=CC[C@@]1([H])[C@@](C[C@@](O7)([H])[C@]8([
H])[C@H](C)[C@]97CC[C@@H](C)CO9)([H])[C@]8(C)CC2

$$$$
C39H62O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Prosapogenin A

>  <Product number>
80558

>  <CAS number>
19057-67-1

>  <Molecular formula>
C39H62O12

>  <Molecular weight>
722.92

>  <Synonyms>
Lilioglycoside D; Ophiopogonin C'; Polyphyllin V; Progenin III; Prosapogenin D'1

>  <Class>
Isoprenoids

>  <Occurrence>
Costus sp.
Lilium sp.
Ophiopogon sp.
Paris sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80558

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](C)O5)[C@H](O)[C@H]4O[C@@]7([H])[C@H](O)[C@H](O)[C@@H](O)[C
@H](C)O7)CC3=CC[C@@]1([H])[C@@](C[C@@](O8)([H])[C@]9([H])[C@H](C)[C@]%108CC[C@@H](C)CO%10)([H])[C@]9(C)CC2

$$$$
C44H70O16
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Polyphyllin D

>  <Product number>
80560

>  <CAS number>
50773-41-6

>  <Molecular formula>
C44H70O16

>  <Molecular weight>
855.02

>  <Synonyms>
Paridis saponin I; Paris I; Paris saponin I; Paris saponin Pa; Polyphillin D; Polyphyllin I; Saponin Pa

>  <Class>
Isoprenoids

>  <Occurrence>
Paris sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/polyphyllin-d-80560

>  <SMILES>
[H][C@@]12CO[C@@H](C3=CC=C(OCO4)C4=C3)[C@]1([H])CO[C@@H]2C5=CC=C(OCO6)C6=C5

$$$$
C51H82O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Formosanin C

>  <Product number>
80561

>  <CAS number>
50773-42-7

>  <Molecular formula>
C51H82O20

>  <Molecular weight>
1015.20

>  <Synonyms>
Asperin; Parissaponin; Parissaponin Pb; Saponin Pb; Saponin P-d

>  <Class>
Isoprenoids

>  <Occurrence>
Smilax sp.
Paris sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80561

>  <SMILES>
OC1=CC(C(OCC([C@H](OC(C2CC(O)=O)=O)[C@@H](O3)[C@H]4OC(C5=CC(O)=C(O)C6=C5[C@@]2([H])[C@H](O)C(O6)=O)=O)O[C@H]4OC(C7=CC(O)=C(O)C(O)=C7)=O)=O)=C(C8=C(O)C(O)=C(O)C=C8C3=O)C(O)=C1O

$$$$
C20H18O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
(-)-Asarinin

>  <Product number>
80564

>  <CAS number>
133-04-0

>  <Molecular formula>
C20H18O6

>  <Molecular weight>
354.35

>  <Synonyms>
Desgeranyloxyarmatumin; (-)-Episesamin; Xanthoxylin S

>  <Class>
Phenylpropanes

>  <Occurrence>
Asarum sp.
Callitris sp.
Sesamum sp.
Zanthoxylum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80564

>  <SMILES>
OC1=CC(C(OC[C@H]([C@](OC([C@H]2CC(O)=O)=O)([H])[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@]4([H])OC(C5=CC(O)=C(O)C6=C5[C@@]2([H])[C@H](O)C(O6)=O)=O)O[C@H]4OC(C7=CC(O)=C(O)C(O)=C7)=O)=O)=CC(O)=C1O

$$$$
C41H30O27
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Chebulagic acid

>  <Product number>
80570

>  <CAS number>
23094-71-5

>  <Molecular formula>
C41H30O27

>  <Molecular weight>
954.67

>  <Class>
Tannins

>  <Occurrence>
Aleurites sp.
Euphorbia sp.
Phyllanthus sp.
Sapium sp.
Terminalia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80570

>  <SMILES>
O[C@H]1CC2=CC3=C(OCO3)C=C2[C@]4([H])[C@@]1(C)C5=CC=C(OCO6)C6=C5CN4C

$$$$
C41H32O27
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Chebulinic acid

>  <Product number>
80572

>  <CAS number>
18942-26-2

>  <Molecular formula>
C41H32O27

>  <Molecular weight>
956.69

>  <Synonyms>
Eutannin

>  <Class>
Tannins

>  <Occurrence>
Phyllanthus sp.
Terminalia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80572

>  <SMILES>
OC1=CC(COC(C2=C(C=CC=C2OC)OC)=O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C1

$$$$
C21H21NO5
  cdxl220001092517452D

 28 33  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Corynoline

>  <Product number>
80574

>  <CAS number>
18797-79-0

>  <Molecular formula>
C21H21NO5

>  <Molecular weight>
367.40

>  <Synonyms>
13-Methylchelidonine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cyrodalis sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80574

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

$$$$
C22H26O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Curculigoside

>  <Product number>
80576

>  <CAS number>
85643-19-2

>  <Molecular formula>
C22H26O11

>  <Molecular weight>
466.44

>  <Synonyms>
Curculigoside A

>  <Class>
Quinones

>  <Occurrence>
Curculigo sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80576

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

$$$$
C27H31ClO15
  cdxl220001092517452D

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 36 42  1  6        0
M  CHG  2  10   1  43  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-rutinoside chloride

>  <Product number>
80577

>  <CAS number>
18719-76-1

>  <Molecular formula>
C27H31O15Cl

>  <Molecular weight>
630.99

>  <Synonyms>
Antirrhinin chloride; Cyanidin 3-rhamnoglucoside chloride; Cyaninoside chloride; Keracyanin chloride; Prunicyanin chloride; 3-O-Rutinosylcyanidin chloride; Sambucin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Arum sp.
Canna sp.
Potentilla sp.
Prunus sp.
Rheum sp.
Ribes sp.
Sambucus sp.
Tabebuia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80577

>  <SMILES>
COC1=C(C=CO2)C2=NC3=CC=CC=C31

$$$$
C27H31ClO16
  cdxl220001092517452D

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   -1.7415    3.1340    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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 25 30  1  1        0
 23 31  1  1        0
 29 32  1  0        0
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 35 39  1  1        0
 39 40  1  0        0
 37 41  1  1        0
 36 42  1  6        0
 38 43  1  6        0
 33 44  1  6        0
M  CHG  2  10   1  45  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-sophoroside chloride

>  <Product number>
80579

>  <CAS number>
18376-31-3

>  <Molecular formula>
C27H31O16Cl

>  <Molecular weight>
646.99

>  <Synonyms>
Sophoroside chloride

>  <Class>
Flavonoids

>  <Occurrence>
Hagenia sp.
Hibiscus sp.
Ipomoea sp.
Papaver sp.
Ribes sp.
Rubus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80579

>  <SMILES>
O=C1C2=C(O[C@H](C(C=C3)=CC=C3OC)C1)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)C=C2O

$$$$
C12H9NO2
  cdxl220001092517452D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.7942   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3492    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
  6 14  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
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 10  5  2  0        0
  1 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  2  1  0        0
M  END
>  <Reference Substance (en)>
Dictamnine

>  <Product number>
80583

>  <CAS number>
484-29-7

>  <Molecular formula>
C12H9NO2

>  <Molecular weight>
199.21

>  <Synonyms>
Dictamine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aegle sp.
Casimiroa sp.
Dictamnus sp.
Ptelea sp.
Ruta sp.
Skimmia sp.
Zanthoxylum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80583

>  <SMILES>
OC1=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(CC=C(C)C)C3=C1C(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(C(C=C6)=CC=C6OC)O3)=O

$$$$
C28H34O14
  cdxl220001092517452D

 42 46  0  0  1  0  0  0  0  0999 V2000
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  5 41  1  0        0
  1  2  2  0        0
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  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
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 12 16  1  0        0
 15 16  1  0        0
 14  2  1  6        0
  7 17  1  0        0
 16 18  2  0        0
  9 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 35 38  1  1        0
 33 39  1  1        0
 31 30  1  6        0
 20 17  1  6        0
 32 40  1  1        0
M  END
>  <Reference Substance (en)>
Didymin

>  <Product number>
80584

>  <CAS number>
14259-47-3

>  <Molecular formula>
C28H34O14

>  <Molecular weight>
594.57

>  <Synonyms>
5,7-Dihydroxy 4'-methoxyflavanone 7-O-rutinoside; Isosakuranetin 7-rutinoside; Neoponcirin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Monarda sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80584

>  <SMILES>
OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(CC=C(C)C)C3=C1C(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)CO5)=C(C(C=C6)=CC=C6OC)O3)=O

$$$$
C39H50O20
  cdxl220001092517452D

 60 65  0  0  1  0  0  0  0  0999 V2000
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    1.7612    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Epimedin A

>  <Product number>
80586

>  <CAS number>
110623-72-8

>  <Molecular formula>
C39H50O20

>  <Molecular weight>
838.82

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80586

>  <SMILES>
OC1=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(CC=C(C)C)C3=C1C(C(O[C@H]4[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H](C)O4)=C(C(C=C6)=CC=C6OC)O3)=O

$$$$
C38H48O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Epimedin B

>  <Product number>
80587

>  <CAS number>
110623-73-9

>  <Molecular formula>
C38H48O19

>  <Molecular weight>
808.79

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80587

>  <SMILES>
C[C@]12C[C@H](O)[C@H](O[C@]3([H])OC[C@@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@H]3O)[C@](CO)(C)[C@]1([H])CC[C@]5(C)[C@]2([H])CC=C([C@@]67[H])[C@@]5(C)CC[C@]6(CC[C@](C)(C(OC)=O)
C7)C(O)=O

$$$$
C39H50O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Epimedin C

>  <Product number>
80588

>  <CAS number>
110642-44-9

>  <Molecular formula>
C39H50O19

>  <Molecular weight>
822.82

>  <Synonyms>
Baohuoside VI

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80588

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

$$$$
C42H66O16
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Esculentoside A

>  <Product number>
80589

>  <CAS number>
65497-07-6

>  <Molecular formula>
C42H66O16

>  <Molecular weight>
826.98

>  <Synonyms>
Phytolaccasaponin E; Phytolaccoside E

>  <Class>
Isoprenoids

>  <Occurrence>
Phytolacca sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80589

>  <SMILES>
OC(C(OC)=CC(C(OCCCCNC(N)=N)=O)=C1)=C1OC.Cl

$$$$
C16H19KN2O9S2
  cdxl220001092517452D

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M  CHG  2  29  -1  30   1
M  END
>  <Reference Substance (en)>
Glucobrassicin potassium salt

>  <Product number>
80593

>  <CAS number>
143231-38-3

>  <Molecular formula>
C16H19N2O9S2K

>  <Molecular weight>
486.56

>  <Synonyms>
3-Indolylmethylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80593

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

$$$$
C14H22ClN3O5
  cdxl220001092517452D

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  7  2  1  0        0
  3  8  1  0        0
  6  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 17 19  2  0        0
M  END
>  <Reference Substance (en)>
Leonurine hydrochloride

>  <Product number>
80598

>  <CAS number>
24735-18-0

>  <Molecular formula>
C14H21N3O5 × HCl

>  <Molecular weight>
347.80

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Leonurus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80598

>  <SMILES>
CC(OC1=C2C(OC)=C(C[C@@H](C(C)(C)O)O3)C3=C1)=CC2=O

$$$$
C23H25ClO12
  cdxl220001092517452D

 36 38  0  0  1  0  0  0  0  0999 V2000
   -2.8605    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0057    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7027   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5748    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    3.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8967    2.1363    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 34 35  1  0        0
 13 32  1  0        0
 15 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  6        0
 22 30  1  1        0
 28 31  1  0        0
M  CHG  2  10   1  36  -1
M  END
>  <Reference Substance (en)>
Malvidin 3-galactoside chloride

>  <Product number>
80600

>  <CAS number>
30113-37-2

>  <Molecular formula>
C23H25O12Cl

>  <Molecular weight>
528.90

>  <Synonyms>
Arthanitin chloride; Primulin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Erica sp.
Vaccinium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80600

>  <SMILES>
[H][C@]12O[C@]3(C)[C@](C4)(O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@]1(COC(C6=CC=C(O)C=C6)=O)[C@]4([H])[C@@](O)(C3)O2

$$$$
C16H18O5
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.5110    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8392   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  7 20  1  0        0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 12  2  0        0
 11  8  2  0        0
  8  5  1  0        0
  1  9  1  0        0
  3 10  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 14 16  1  6        0
 16 17  1  0        0
 16 18  1  0        0
 16 19  1  0        0
M  END
>  <Reference Substance (en)>
5-O-Methylvisamminol

>  <Product number>
80604

>  <CAS number>
80681-42-1

>  <Molecular formula>
C16H18O5

>  <Molecular weight>
290.32

>  <Class>
Phenylpropanes

>  <Occurrence>
Saposhnikovia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80604

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

$$$$
C23H28O12
  cdxl220001092517452D

 38 43  0  0  1  0  0  0  0  0999 V2000
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    1.8111    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    0.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  6        0
  7 10  1  0        0
  8 11  1  6        0
  2 12  1  0        0
  1 13  1  0        0
  8 13  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  1  0        0
  4 23  1  6        0
 14 24  1  0        0
  1 25  1  6        0
  7 26  1  1        0
  2 26  1  1        0
 27 25  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 27 33  1  1        0
 28 34  1  1        0
 30 35  1  1        0
 31 36  1  6        0
 29 37  1  6        0
 36 38  1  0        0
M  END
>  <Reference Substance (en)>
Oxypaeoniflorin

>  <Product number>
80608

>  <CAS number>
39011-91-1

>  <Molecular formula>
C23H28O12

>  <Molecular weight>
496.47

>  <Class>
Isoprenoids

>  <Occurrence>
Paeonia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80608

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]1([H])C[C@@H](O)[C@@]5([H])[C@]2(CC[C@@]5([C@@]6(C)O[C@@H](C(O)(C)C)CC6)[H])C

$$$$
C31H48O7
  cdxl220001092517452D

 41 45  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Phytolaccagenin

>  <Product number>
80614

>  <CAS number>
1802-12-6

>  <Molecular formula>
C31H48O7

>  <Molecular weight>
532.72

>  <Synonyms>
Jaligonic acid 30-methyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Phytolacca sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80614

>  <SMILES>
CC1=CC[C@@]2(C(O[C@@](/C=C/C=C(C)/C(O)=O)(C)[C@@H]3CC2)=O)[C@]3(OC(C)=O)CC1

$$$$
C36H62O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Pseudoginsenoside RT5

>  <Product number>
80619

>  <CAS number>
98474-78-3

>  <Molecular formula>
C36H62O10

>  <Molecular weight>
654.88

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80619

>  <SMILES>
O[C@@H]1[C@@H](OC(C2=CC(O)=C(O)C(O)=C2)=O)[C@H](O)[C@@H](COC(C3=CC(O)=C(O)C(O)=C3)=O)O[C@H]1OC(C4=CC(O)=C(O)C(O)=C4)=O

$$$$
C22H28O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Pseudolaric acid A

>  <Product number>
80620

>  <CAS number>
82508-32-5

>  <Molecular formula>
C22H28O6

>  <Molecular weight>
388.46

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80620

>  <SMILES>
C[C@]12[C@@H](O)C[C@H](O[C@]3([H])O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@]5([H])[C@]2([H])CC[C@@]6(C)[C@]5(CC[C@]6([H])[C@H](C)[C@@]7([H])CC(C)=C(CO)C(O
7)=O)[H]

$$$$
C27H24O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
1,3,6-Trigalloyl beta-D-glucose

>  <Product number>
80631

>  <CAS number>
18483-17-5

>  <Molecular formula>
C27H24O18

>  <Molecular weight>
636.48

>  <Class>
Tannins

>  <Occurrence>
Euphorbia sp.
Terminalia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80631

>  <SMILES>
C[C@]12[C@@H](O)C[C@H](O[C@]3([H])O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@]5([H])[C@]2([H])CC[C@@]6(C)[C@]5(CC[C@]6([H])[C@H](C)[C@@]7([H])CC(C)=C(C)C(O7
)=O)[H]

$$$$
C40H62O15
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Withanoside IV

>  <Product number>
80632

>  <CAS number>
362472-81-9

>  <Molecular formula>
C40H62O15

>  <Molecular weight>
782.93

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80632

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65CC[C@H](C)CO6

$$$$
C40H62O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Withanoside V

>  <Product number>
80633

>  <CAS number>
256520-90-8

>  <Molecular formula>
C40H62O14

>  <Molecular weight>
766.93

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80633

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

$$$$
C27H42O3
  cdxl220001092517452D

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   -2.0974   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -2.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -1.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  6        0
 11 35  1  1        0
M  END
>  <Reference Substance (en)>
Yamogenin

>  <Product number>
80634

>  <CAS number>
512-06-1

>  <Molecular formula>
C27H42O3

>  <Molecular weight>
414.63

>  <Synonyms>
Jamogenin; Neodiosgenin

>  <Class>
Isoprenoids

>  <Occurrence>
Asparagus sp.
Polygonatum sp.
Smilax sp.
Solanum sp.
Veratrum sp.
Trigonella sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80634

>  <SMILES>
CC1(C)C([C@@]2(C)CC[C@@H]1C2)=O

$$$$
C12H20O2
  cdxl220001092517452D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.1433    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  7  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
  8 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
M  END
>  <Reference Substance (en)>
Lavandulyl acetate

>  <Product number>
80653

>  <CAS number>
25905-14-0

>  <Molecular formula>
C12H20O2

>  <Molecular weight>
196.29

>  <Class>
Isoprenoids

>  <Occurrence>
Lavandula sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80653

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

$$$$
C10H16O
  cdxl220001092517452D

 11 12  0  0  1  0  0  0  0  0999 V2000
   -1.1083    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  5  8  1  0        0
  3  9  1  6        0
  6  9  1  6        0
  4 10  2  0        0
  3 11  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Fenchone

>  <Product number>
80660

>  <CAS number>
4695-62-9

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Class>
Isoprenoids

>  <Occurrence>
Foeniculum sp.
Illicium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80660

>  <SMILES>
OC1=CC(CCC(O)=O)=CC=C1OC

$$$$
C4H7NO4
  cdxl220001092517452D

  9  8  0  0  1  0  0  0  0  0999 V2000
   -0.3572   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0        0
  4  6  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  2  4  1  0        0
  1  7  1  0        0
  1  2  1  0        0
  2  3  1  6        0
M  END
>  <Reference Substance (en)>
L-Aspartic acid

>  <Product number>
80666

>  <CAS number>
56-84-8

>  <Molecular formula>
C4H7NO4

>  <Molecular weight>
133.10

>  <Synonyms>
L-Asparagic acid; L-Asparaginic acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Urtica sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80666

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=C(C4=CC=C(O)C=C4)O5)=O)C5=C1

$$$$
C10H12O4
  cdxl220001092517452D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.0273    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -1.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -1.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
 13 14  1  0        0
  8 10  1  0        0
  2 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  3  9  1  0        0
M  END
>  <Reference Substance (en)>
Dihydroisoferulic acid

>  <Product number>
80683

>  <CAS number>
1135-15-5

>  <Molecular formula>
C10H12O4

>  <Molecular weight>
196.20

>  <Synonyms>
Hydroisoferulic acid; 3-Hydroxy 4-methoxyhydrocinnamic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
-

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80683

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

$$$$
C27H30O15
  cdxl220001092517452D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -3.6901   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 14 27  1  0        0
 25 28  1  6        0
 28 29  1  0        0
 30 29  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 34 36  1  1        0
 32 37  1  1        0
 31 38  1  1        0
 22 39  1  1        0
 24 40  1  1        0
 23 41  1  6        0
 33 42  1  6        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-rutinoside

>  <Product number>
80700

>  <CAS number>
17650-84-9

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.52

>  <Synonyms>
Nicotifiorin; Nicotiflorin; Nicotifloroside; 3,4',5,7-Tetrahydroxyflavone 3-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Astrantia sp.
Cucurbita sp.
Geranium sp.
Glycyrrhiza sp.
Heterotheca sp.
Larrea sp.
Lycium sp.
Quercus sp.
Ruscus sp.
Sambucus sp.
Solidago sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80700

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

$$$$
C30H50O
  cdxl220001092517452D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  3 23  1  0        0
  3 24  1  0        0
  2 25  1  1        0
  5 26  1  1        0
  9 27  1  1        0
 17 28  1  1        0
 18 29  1  1        0
 22 30  1  1        0
 21 31  1  6        0
 10 32  1  6        0
 11 33  1  6        0
  4 34  1  6        0
M  END
>  <Reference Substance (en)>
alpha-Amyrin

>  <Product number>
80705

>  <CAS number>
638-95-9

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.73

>  <Synonyms>
Viminalol

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.
Aerva sp.
Alstonia sp.
Arctium sp.
Calendula sp.
Canarium sp.
Cirsium sp.
Cnicus sp.
Dendranthema sp.
Erythroxylum sp.
Ficus sp.
Ilex sp.
Olea sp.
Phytolacca sp.
Rhododendron sp.
Tanacetu
m sp.
Taraxacum sp.
Vaccinium sp.
Viburnum sp.
Vincetoxicum sp.
Wrightia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80705

>  <SMILES>
OC1=CC=C(CC=C)C=C1OC

$$$$
C6H6O2
  cdxl220001092517452D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.4126   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  3  8  1  0        0
M  END
>  <Reference Substance (en)>
Hydroquinone

>  <Product number>
80712

>  <CAS number>
123-31-9

>  <Molecular formula>
C6H6O2

>  <Molecular weight>
110.11

>  <Synonyms>
Benzohydroquinone; Benzoquinol; p-Dihydroquinone; 1,4-Dihydroxybenzene; 4-Hydroxyphenol

>  <Class>
Quinones

>  <Occurrence>
Arctostaphylos sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80712

>  <SMILES>
CC1(C)[C@]([H])(CC/C(C)=C/CCC2=C)[C@]2([H])C1

$$$$
C10H12O2
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.4298    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  6 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
M  END
>  <Reference Substance (en)>
Eugenol

>  <Product number>
80715

>  <CAS number>
97-53-0

>  <Molecular formula>
C10H12O2

>  <Molecular weight>
164.20

>  <Synonyms>
4-Allylguaiacol; 1-Allyl 4-hydroxy 3-methoxybenzene; 4-Allyl 2-methoxyphenol; Caryophyllic acid; Eugenic acid; 2-Hydroxy 5-allylanisole; 2-Methoxy 4-allylphenol

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Cinnamomum sp.
Levisticum sp.
Pistacia sp.
Semecarpus sp.
Syzygium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80715

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)C=C1O.[Cl-]

$$$$
C15H24
  cdxl220001092517452D

 17 18  0  0  1  0  0  0  0  0999 V2000
   -0.4595    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  1  1  0        0
  3  5  1  0        0
  3  6  1  0        0
  2  7  1  1        0
  1  8  1  6        0
  2  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 15  1  1  0        0
 11 17  1  0        0
M  END
>  <Reference Substance (en)>
beta-Caryophyllene

>  <Product number>
80717

>  <CAS number>
87-44-5

>  <Molecular formula>
C15H24

>  <Molecular weight>
204.36

>  <Synonyms>
trans-Caryophyllene

>  <Class>
Isoprenoids

>  <Occurrence>
Cinnamomum sp.
Citrus sp.
Juniperus sp.
Pinus sp.
Syzygium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80717

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C(O)=C3)=C2)[C@@H]1O

$$$$
C27H31ClO16
  cdxl220001092517452D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -3.9380    1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.0667    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3599    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    3.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    3.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -0.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -2.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -3.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -4.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -3.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    4.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    2.9577    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 24 28  1  1        0
 22 29  1  1        0
 13 30  1  0        0
 25 31  1  6        0
 31 32  1  0        0
 33 32  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 34 39  1  1        0
 35 40  1  1        0
 37 41  1  1        0
 36 42  1  6        0
 15 43  1  0        0
M  CHG  2  10   1  44  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3-rutinoside chloride

>  <Product number>
80735

>  <CAS number>
15674-58-5

>  <Molecular formula>
C27H31O16Cl

>  <Molecular weight>
646.99

>  <Synonyms>
3-O-Rutinosyldelphinidin chloride; Tulipanin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Aronia sp.
Crocus sp.
Delphinium sp.
Petunia sp.
Ribes sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80735

>  <SMILES>
O[C@@]12[C@]3([H])CC[C@]4(O)C[C@@H](O[C@]5([H])O[C@H](C)[C@@H](O)[C@@H](O)C5)CC[C@]4(C([H])=O)[C@@]3([H])CC[C@]1(C)[C@@H](C(CO6)=CC6=O)CC2

$$$$
C20H22O9
  cdxl220001092517452D

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 14 28  1  0        0
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M  END
>  <Reference Substance (en)>
Astringin

>  <Product number>
80736

>  <CAS number>
29884-49-9

>  <Molecular formula>
C20H22O9

>  <Molecular weight>
406.38

>  <Synonyms>
3,3',4,5'-Tetrahydroxystilbene 3'-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Fragaria sp.
Picea sp.
Polygonum sp.
Vitis sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80736

>  <SMILES>
O=C1C=CC(C(OC)=C(C=CO2)C2=C3OCC=C(C)C)=C3O1

$$$$
C29H42O9
  cdxl220001092517452D

 42 47  0  0  1  0  0  0  0  0999 V2000
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 23 42  1  0        0
M  END
>  <Reference Substance (en)>
Helveticoside

>  <Product number>
80739

>  <CAS number>
630-64-8

>  <Molecular formula>
C29H42O9

>  <Molecular weight>
534.64

>  <Synonyms>
Alleoside A; Deglucoerysimoside; Erysimisin; Erysimotoxin; Strophantidin 3beta-digitoxoside

>  <Class>
Isoprenoids

>  <Occurrence>
Castilla sp.
Cheiranthus sp.
Corchorus sp.
Erysimum sp.
Hesperis sp.
Sisymbrium sp.
Strophanthus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80739

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

$$$$
C17H16O5
  cdxl220001092517452D

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   -0.0022   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Phellopterin

>  <Product number>
80785

>  <CAS number>
2543-94-4

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Class>
Phenylpropanes

>  <Occurrence>
Casimiroa sp.
Ferula sp.
Ptelea sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80785

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C=C2OC(C5=CC=C(C=C5)OC)=C1

$$$$
C17H14O7
  cdxl220001092517452D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0        0
 13 21  1  0        0
  2 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
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  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
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M  END
>  <Reference Substance (en)>
Jaceosidin

>  <Product number>
80786

>  <CAS number>
18085-97-7

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Synonyms>
4'-Demethyleupatilin; 6-Hydroxyluteolin 3',6-dimethyl ether; 6-Methoxyluteolin 3'-methyl ether; 4',5,7-Trihydroxy 3',6-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Centaurea sp.
Eriodictyon sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80786

>  <SMILES>
C[C@@]12[C@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(O)CC[C@@H]4C(CO5)=CC5=O)([H])C[C@@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)CC1

$$$$
C28H32O14
  cdxl220001092517452D

 42 46  0  0  1  0  0  0  0  0999 V2000
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   -0.7150    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0020    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0        0
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 22 27  1  6        0
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 20 19  1  6        0
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 35 40  1  1        0
M  END
>  <Reference Substance (en)>
Linarin

>  <Product number>
80822

>  <CAS number>
480-36-4

>  <Molecular formula>
C28H32O14

>  <Molecular weight>
592.55

>  <Synonyms>
Acacetin 7-O-rutinoside; Acaciin; Buddleoflavonoloside; Buddleoside; 5,7-Dihydroxy 4'-methoxyflavone 7-rutinoside; Linarigenin glycoside

>  <Class>
Flavonoids

>  <Occurrence>
Buddleja sp.
Daphne sp.
Linaria sp.
Monarda sp.
Peganum sp.
Robinia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80822

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

$$$$
C35H54O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Uzarin

>  <Product number>
80833

>  <CAS number>
20231-81-6

>  <Molecular formula>
C35H54O14

>  <Molecular weight>
698.79

>  <Synonyms>
Uzarigenin 3-sophoroside

>  <Class>
Isoprenoids

>  <Occurrence>
Asclepias sp.
Pachycarpus sp.
Xysmalobium sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80833

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

$$$$
C29H42O10
  cdxl220001092517452D

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 33 43  1  6        0
M  END
>  <Reference Substance (en)>
Convallatoxin

>  <Product number>
80834

>  <CAS number>
508-75-8

>  <Molecular formula>
C29H42O10

>  <Molecular weight>
550.65

>  <Synonyms>
Corglycon; Strophanthidin alpha-L-rhamnoside

>  <Class>
Isoprenoids

>  <Occurrence>
Adonis sp.
Antiaris sp.
Convallaria sp.
Ornithogalum sp.
Parquetina sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80834

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

$$$$
C10H14
  cdxl220001092517452D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.2109    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  3  8  1  0        0
  7  9  1  0        0
  7 10  1  0        0
M  END
>  <Reference Substance (en)>
p-Cymene

>  <Product number>
80836

>  <CAS number>
99-87-6

>  <Molecular formula>
C10H14

>  <Molecular weight>
134.22

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Coriandrum sp.
Melaleuca sp.
Pinus sp.
Rosmarinus sp.
Thymus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80836

>  <SMILES>
OC(C(C(O)=O)=C1)=CC=C1C(O)=O

$$$$
C21H22O8
  cdxl220001092517452D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.5046    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -1.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    0.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 13 18  1  0        0
  2 20  1  0        0
  4 22  1  0        0
  3 24  1  0        0
  1 26  1  0        0
 14 28  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
Nobiletin

>  <Product number>
80858

>  <CAS number>
478-01-3

>  <Molecular formula>
C21H22O8

>  <Molecular weight>
402.40

>  <Synonyms>
3',4',5,6,7,8-Hexamethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80858

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

$$$$
C8H6O5
  cdxl220001092517452D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.6166   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -0.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  1  8  1  0        0
  5 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
M  END
>  <Reference Substance (en)>
4-Hydroxyisophthalic acid

>  <Product number>
80863

>  <CAS number>
636-46-4

>  <Molecular formula>
C8H6O5

>  <Molecular weight>
182.13

>  <Synonyms>
4-Hydroxy 1,3-benzenedicarboxylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80863

>  <SMILES>
C=CCC1=CC(OC)=C(OCO2)C2=C1

$$$$
C10H18O
  cdxl220001092517452D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  3  5  1  0        0
  3  6  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
Linalool

>  <Product number>
80885

>  <CAS number>
78-70-6

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
Linalol; Linalyl alcohol; Linanool

>  <Class>
Isoprenoids

>  <Occurrence>
Cinnamomum sp.
Citrus sp.
Commiphora sp.
Coriandrum sp.
Illicium sp.
Lavandula sp.
Pinus sp.
Salvia sp.
Thymus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80885

>  <SMILES>
CC(C(CC=C(C)C)CO)=C

$$$$
C11H12O3
  cdxl220001092517452D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.2451    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
  3 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  1 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
M  END
>  <Reference Substance (en)>
Myristicine

>  <Product number>
80886

>  <CAS number>
607-91-0

>  <Molecular formula>
C11H12O3

>  <Molecular weight>
192.22

>  <Class>
Phenylpropanes

>  <Occurrence>
Myristica sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80886

>  <SMILES>
OCC(C1=CC=CC=C1)C(O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2)=O

$$$$
C10H18O
  cdxl220001092517452D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  7  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
Lavandulol

>  <Product number>
80887

>  <CAS number>
58461-27-1

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Class>
Isoprenoids

>  <Occurrence>
Lavandula sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80887

>  <SMILES>
CC1(C)[C@@H](O[C@]2([H])O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]4([H])C1=CC[C@]5([H])[C@@]4(C)C(C[C@@]6(C)[C@@]5(C)CC[C@]6([H])[C@H](C)CC[C@H](C(C)(C)O)O[C@
H]7[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)O7)=O

$$$$
C17H23NO3
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.7828    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    1.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160    1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -0.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 10 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  9 19  2  0        0
  6 20  1  6        0
  2 20  1  6        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Atropine sulfate

>  <Product number>
80892

>  <CAS number>
55-48-1

>  <Molecular formula>
C17H23NO3 × 0.5 H2SO4

>  <Molecular weight>
338.41

>  <Class>
Nitrogen-containing Compounds

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

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80892

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

$$$$
C60H100O29
  cdxl220001092517452D

 94102  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
11-Oxomogroside V

>  <Product number>
80899

>  <CAS number>
126105-11-1

>  <Molecular formula>
C60H100O29

>  <Molecular weight>
1285.44

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80899

>  <SMILES>
O=C1C=CC(C(OC)=C(C=CO2)C2=C3OCC(O4)C4(C)C)=C3O1

$$$$
C4H8N2O3
  cdxl220001092517452D

  9  8  0  0  1  0  0  0  0  0999 V2000
   -0.3571   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0        0
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  2  7  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  6        0
  4  5  1  0        0
  4  6  2  0        0
M  END
>  <Reference Substance (en)>
L-Asparagine

>  <Product number>
80905

>  <CAS number>
70-47-3

>  <Molecular formula>
C4H8N2O3

>  <Molecular weight>
132.12

>  <Synonyms>
Aspartic acid amide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
-

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80905

>  <SMILES>
O=C1C=CC(C(OCC(C(C)(O)C)O)=C(C=CO2)C2=C3)=C3O1

$$$$
C17H16O6
  cdxl220001092517452D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.6984   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 22  1  0        0
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  5  4  1  0        0
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  9  8  2  0        0
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  1 11  2  0        0
  8 12  1  0        0
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 15 18  1  0        0
 10 19  1  0        0
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 21  9  1  0        0
M  END
>  <Reference Substance (en)>
Byakangelicol

>  <Product number>
80906

>  <CAS number>
61046-59-1

>  <Molecular formula>
C17H16O6

>  <Molecular weight>
316.31

>  <Synonyms>
Heraclinin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Citrus sp.
Heracleum sp.
Murraya sp.
Peucedanum sp.
Stauranthus sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80906

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

$$$$
C16H16O6
  cdxl220001092517452D

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   -0.3519   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -2.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    2.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  7 12  1  0        0
 12 13  1  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16  9  1  0        0
 13 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 19 21  1  0        0
 19 22  1  0        0
M  END
>  <Reference Substance (en)>
Oxypeucedanin hydrate

>  <Product number>
80907

>  <CAS number>
24724-52-5

>  <Molecular formula>
C16H16O6

>  <Molecular weight>
304.30

>  <Synonyms>
Aviprin; Hydroxypeucedanin hydrate; Prangol; Prangolarin hydrate

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Peucedanum sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80907

>  <SMILES>
OC([C@@]([C@H](O)C(O)=O)(O)CC1=CC=C(O)C=C1)=O

$$$$
C15H18O3
  cdxl220001092517452D

 20 22  0  0  1  0  0  0  0  0999 V2000
    0.6867   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  1  0        0
  9  1  1  0        0
  1  2  1  0        0
  2  4  1  0        0
  3  4  1  0        0
  3  8  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
  8 14  1  0        0
  7 15  2  0        0
  4 16  1  1        0
 10 17  1  1        0
 13 18  1  6        0
 12 19  2  0        0
  9 20  1  6        0
M  END
>  <Reference Substance (en)>
alpha-Santonin

>  <Product number>
80931

>  <CAS number>
481-06-1

>  <Molecular formula>
C15H18O3

>  <Molecular weight>
246.31

>  <Synonyms>
Semenen

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80931

>  <SMILES>
[H][C@]1(C[C@H]2[C@@H](C=C)C[N@@]1CC2)[C@H](O)C3=CC=NC4=C3C=CC=C4

$$$$
C11H12O7
  cdxl220001092517452D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -2.1396   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -1.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  8 12  1  0        0
 12 13  1  0        0
 12 14  1  6        0
 13 15  1  0        0
 13 16  2  0        0
  2 17  1  0        0
  8 18  1  6        0
M  END
>  <Reference Substance (en)>
(+)-Piscidic acid

>  <Product number>
80937

>  <CAS number>
35388-57-9

>  <Molecular formula>
C11H12O7

>  <Molecular weight>
256.21

>  <Class>
Organic acids & Esters

>  <Occurrence>
Cimicifuga sp.
Opuntia sp.
Piscidia sp.
Quillaja sp.
Sophora sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/piscidic-acid-80937

>  <SMILES>
C=C[C@H]1C[N@]2[C@]([H])([C@H](O)C3=CC=NC4=CC=C(C=C43)OC)C[C@@H]1CC2

$$$$
C19H22N2O
  cdxl220001092517452D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -2.8570    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    2.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  4  1  2  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  7 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 15 18  1  6        0
 12 19  1  6        0
 11 20  1  6        0
 17 21  1  1        0
 14 22  1  1        0
 22 21  1  0        0
 18 23  2  0        0
M  END
>  <Reference Substance (en)>
(-)-Cinchonidine

>  <Product number>
80961

>  <CAS number>
485-71-2

>  <Molecular formula>
C19H22N2O

>  <Molecular weight>
294.40

>  <Synonyms>
Cinchovatine; alpha-Quinidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80961

>  <SMILES>
C=C[C@H]1C[N@]2[C@@]([H])([C@@H](O)C3=CC=NC4=CC=CC=C43)C[C@@H]1CC2

$$$$
C20H24N2O2
  cdxl220001092517452D

 25 28  0  0  1  0  0  0  0  0999 V2000
    0.0110   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  2  0        0
  1  9  1  1        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  6        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Quinine

>  <Product number>
80962

>  <CAS number>
130-95-0

>  <Molecular formula>
C20H24N2O2

>  <Molecular weight>
324.42

>  <Synonyms>
Chinine; 6'-Methoxycinchonidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80962

>  <SMILES>
C=C[C@H]1C[N@]2[C@@]([H])([C@@H](O)C3=CC=NC4=CC=C(C=C43)OC)C[C@@H]1CC2

$$$$
C19H22N2O
  cdxl220001092517452D

 23 26  0  0  1  0  0  0  0  0999 V2000
    0.0110   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    0.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  2  0        0
  1  9  1  6        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  1        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Cinchonine

>  <Product number>
80963

>  <CAS number>
118-10-5

>  <Molecular formula>
C19H22N2O

>  <Molecular weight>
294.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80963

>  <SMILES>
CC[C@H]1C[N@]2[C@]([H])([C@H](O)C3=CC=NC4=CC=C(C=C43)OC)C[C@@H]1CC2

$$$$
C20H24N2O2
  cdxl220001092517452D

 25 28  0  0  1  0  0  0  0  0999 V2000
    0.0110   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  2  0        0
  1  9  1  6        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  1        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Quinidine

>  <Product number>
80964

>  <CAS number>
56-54-2

>  <Molecular formula>
C20H24N2O2

>  <Molecular weight>
324.42

>  <Synonyms>
Chinidin; Cin-quin; Conchinine; Conquinine; Kinidin; Pitayine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80964

>  <SMILES>
CC[C@H]1C[N@]2[C@@]([H])([C@@H](O)C3=CC=NC4=CC=CC=C43)C[C@@H]1CC2

$$$$
C20H26N2O2
  cdxl220001092517452D

 25 28  0  0  1  0  0  0  0  0999 V2000
    0.0110   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  1  9  1  1        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  6        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Dihydroquinine

>  <Product number>
80965

>  <CAS number>
522-66-7

>  <Molecular formula>
C20H26N2O2

>  <Molecular weight>
326.44

>  <Synonyms>
Hydroquinine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80965

>  <SMILES>
CC[C@H]1C[N@]2[C@@]([H])([C@@H](O)C3=CC=NC4=CC=C(C=C43)OC)C[C@@H]1CC2

$$$$
C19H24N2O
  cdxl220001092517452D

 23 26  0  0  1  0  0  0  0  0999 V2000
    0.0110   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    0.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  1  9  1  6        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  1        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Dihydrocinchonine

>  <Product number>
80966

>  <CAS number>
485-65-4

>  <Molecular formula>
C19H24N2O

>  <Molecular weight>
296.41

>  <Synonyms>
Cinchonifine; Cinchotine; Hydrocinchonine; Pseudocinchonine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80966

>  <SMILES>
NC1=C(N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)C2=NC=N1

$$$$
C20H26N2O2
  cdxl220001092517452D

 25 28  0  0  1  0  0  0  0  0999 V2000
    0.0110   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8466   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  1  9  1  6        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  1        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Dihydroquinidine

>  <Product number>
80967

>  <CAS number>
1435-55-8

>  <Molecular formula>
C20H26N2O2

>  <Molecular weight>
326.44

>  <Synonyms>
Hydroconquinine; Hydroquinidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80967

>  <SMILES>
[H][C@@]1(CC2=CC=C3C=C2)C4=CC(OC5=CC(C[C@](N(C)CC6)([H])C7=C6C=C(C(O)=C7O3)OC)=CC=C5O)=C(C=C4CCN1C)OC

$$$$
C10H13N5O4
  cdxl220001092517452D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -1.1389   -0.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -0.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    1.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    0.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    0.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0        0
  1  7  2  0        0
  6  2  2  0        0
  2  4  1  0        0
  3  4  2  0        0
  6  7  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  2  0        0
  2 10  1  0        0
 11  8  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  1  1        0
 13 17  1  1        0
 14 18  1  6        0
 18 19  1  0        0
M  END
>  <Reference Substance (en)>
Adenosine

>  <Product number>
80977

>  <CAS number>
58-61-7

>  <Molecular formula>
C10H13N5O4 

>  <Molecular weight>
267.24

>  <Synonyms>
Adenine riboside

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
-

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80977

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C36H38N2O6
  cdxl220001092517452D

 46 52  0  0  1  0  0  0  0  0999 V2000
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  5 10  1  0        0
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 24 25  2  0        0
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 26 27  2  0        0
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 28 29  2  0        0
 29 24  1  0        0
 12 30  1  0        0
 30 31  1  0        0
 27 38  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 31  1  0        0
 33 37  1  0        0
  7 37  1  0        0
  4 38  1  0        0
  8 39  1  0        0
  7 40  1  1        0
  3 41  1  0        0
 36 42  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Curine

>  <Product number>
80979

>  <CAS number>
436-05-5

>  <Molecular formula>
C36H38N2O6

>  <Molecular weight>
594.71

>  <Synonyms>
 Aristolochine; (-)-Bebeerine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cissampelos sp.
Cleistopholis sp.
Cyclea sp.
Isolona sp.
Stephania sp.

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


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80979

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(OC)=C(O)C(OC)=C3)=C1

$$$$
C20H18O11
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.5061    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7160   -2.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
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 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
  8 21  1  0        0
 22 21  1  6        0
 13 23  1  0        0
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 24 25  1  0        0
 25 26  1  0        0
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 27 28  1  0        0
 28 22  1  0        0
 24 29  1  1        0
 25 30  1  6        0
 26 31  1  6        0
M  END
>  <Reference Substance (en)>
Guaiaverin

>  <Product number>
80986

>  <CAS number>
22255-13-6

>  <Molecular formula>
C20H18O11

>  <Molecular weight>
434.36

>  <Synonyms>
Feniculin; Foeniculin; Guajaverin; 3,3',4',5,7-Pentahydroxyflavone 3-O-alpha-L-arabinopyranoside; Quercetin 3-O-alpha-L-arabinopyranoside

>  <Class>
Flavonoids

>  <Occurrence>
Epilobium sp.
Larix sp.
Psidium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80986

>  <SMILES>
OC1=CC=C([C@@H]2OC(C=C(O)C=C3O)=C3C[C@H]2O)C=C1O

$$$$
C17H14O7
  cdxl220001092517452D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    2.8582   -0.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    2.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 13 21  1  0        0
 15 23  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Tricin

>  <Product number>
80987

>  <CAS number>
520-32-1

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Synonyms>
4',5,7-Trihydroxy 3',5'-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Avena sp.
Carex sp.
Lycopodium sp.
Medicago sp.
Rhodiola sp.
Veronica sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80987

>  <SMILES>
O=C(C1=C([C@]2([H])C3=CC([C@](O)(O4)C2(O)O)=O)C4=C(O)C(O)=C1)O[C@@H]5[C@@H](OC6=O)[C@H](OC3=O)[C@@H](COC(C7=C(C8=C6C=C(O)C(O)=C8O)C(O)=C(O)C(O)=C7)=O)O[C@H]5OC(C9=CC(O)=C(O)C(O)=C9)=O

$$$$
C15H14O6
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
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    1.7795    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0645   -1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
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  4  5  1  0        0
  5  6  2  0        0
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  5  7  1  0        0
  8  2  1  1        0
  4  9  1  0        0
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 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 18 19  1  0        0
 16 20  1  0        0
 12 21  1  6        0
M  END
>  <Reference Substance (en)>
(-)-Catechin

>  <Product number>
80992

>  <CAS number>
18829-70-4

>  <Molecular formula>
C15H14O6

>  <Molecular weight>
290.27

>  <Synonyms>
L-Catechin

>  <Class>
Flavonoids

>  <Occurrence>
Amomum sp.
Camellia sp.
Podocarpus sp.
Rhododendron sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80992

>  <SMILES>
C=CCC1=CC=C(C=C1)OC

$$$$
C41H28O27
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Geraniin

>  <Product number>
80994

>  <CAS number>
60976-49-0

>  <Molecular formula>
C41H28O27

>  <Molecular weight>
952.66

>  <Class>
Tannins

>  <Occurrence>
Alchornea sp. 
Aleurites sp.
Euphorbia sp.
Excoecaria sp.
Geranium sp.
Geum sp.
Mallotus sp.
Phyllanthus sp.
Ricinus sp.
Sapium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80994

>  <SMILES>
O=C1OCC([C@H]2CC[C@]3(O)[C@]4([H])CC[C@]5(O)C[C@@H](O[C@]6([H])O[C@H](C)[C@@H](O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)O7)[C@H](C6)OC)CC[C@]5(C([H])=O)[C@
@]4([H])CC[C@@]32C)=C1

$$$$
C10H12O
  cdxl220001092517452D

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   -2.1422   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
M  END
>  <Reference Substance (en)>
Estragole

>  <Product number>
82205

>  <CAS number>
140-67-0

>  <Molecular formula>
C10H12O

>  <Molecular weight>
148.21

>  <Synonyms>
p-Allylanisole; p-Allylphenyl methyl ether; Chavicol methyl ether; Isoanethole; p-Methoxyallylbenzene; Methyl chavicol

>  <Class>
Phenylpropanes

>  <Occurrence>
Foeniculum sp.
Illicium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82205

>  <SMILES>
N[C@@H](CCC(NCC)=O)C(O)=O

$$$$
C42H64O19
  cdxl220001092517452D

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   -2.6983   -0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 65 66  1  0        0
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  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
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  5  6  1  0        0
  6  1  1  0        0
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 10  5  1  0        0
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 50 60  1  6        0
 31 61  1  6        0
 60 62  1  0        0
 26 63  2  0        0
 26 64  1  0        0
M  END
>  <Reference Substance (en)>
k-Strophanthoside

>  <Product number>
82206

>  <CAS number>
33279-57-1

>  <Molecular formula>
C42H64O19

>  <Molecular weight>
872.96

>  <Class>
Isoprenoids

>  <Occurrence>
Adonis sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82206

>  <SMILES>
OC1=CC(/C=C/C(O[C@H]2[C@H](O)[C@H](O)C[C@@](C2)(OC(/C=C/C3=CC(O)=C(O)C=C3)=O)C(O)=O)=O)=CC=C1O

$$$$
C7H14N2O3
  cdxl220001092517452D

 12 11  0  0  1  0  0  0  0  0999 V2000
   -1.4266    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    0.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
  1 10  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  1  6  1  1        0
  4  7  2  0        0
  5  8  1  0        0
  8  9  1  0        0
M  END
>  <Reference Substance (en)>
L-Theanine

>  <Product number>
82213

>  <CAS number>
3081-61-6

>  <Molecular formula>
C7H14N2O3

>  <Molecular weight>
174.20

>  <Synonyms>
N-Ethyl L-glutamine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82213

>  <SMILES>
O=C1[C@@]2(C)[C@]3([H])C[C@H](O)C(C(C)(C)C3=CC[C@@]2([H])[C@](C)(C[C@@H](O)[C@]4([H])C(C(/C=C/C(C)(C)OC(C)=O)=O)(C)O)[C@]4(C)C1)=O

$$$$
C25H24O12
  cdxl220001092517452D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -5.3585    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  2  0        0
 35 37  1  0        0
 18 35  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  6  9  1  0        0
  1 10  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 14 12  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 15 20  1  1        0
 16 21  1  1        0
 18 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
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 27 28  2  0        0
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 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
 29 34  1  0        0
M  END
>  <Reference Substance (en)>
1,5-Dicaffeoylquinic acid

>  <Product number>
82221

>  <CAS number>
19870-46-3

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
1,3-Dicaffeoylquinic acid (CAS)

>  <Class>
Phenylpropanes

>  <Occurrence>
Achillea sp.
Arnica sp.
Cynara sp.
Foeniculum sp.
Helichrysum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82221

>  <SMILES>
OC1=C(C(OC)=O)C=CC=C1

$$$$
C32H46O8
  cdxl220001092517452D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -4.3944   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2650   -1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0989   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2473    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    2.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4079    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.9955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 12 15  2  0        0
  2 16  2  0        0
 14 17  1  6        0
  1 18  1  1        0
 10 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
 13 23  1  1        0
  3 24  1  0        0
  3 25  1  0        0
 21 26  1  6        0
 22 27  1  0        0
 27 28  1  1        0
 27 29  1  0        0
 27 30  1  0        0
 29 31  1  0        0
 29 32  2  0        0
 31 33  2  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 22 38  1  6        0
 35 39  1  0        0
 39 40  1  0        0
 39 41  2  0        0
  5 42  1  6        0
  9 43  1  1        0
M  END
>  <Reference Substance (en)>
Cucurbitacin B

>  <Product number>
82226

>  <CAS number>
6199-67-3

>  <Molecular formula>
C32H46O8

>  <Molecular weight>
558.71

>  <Synonyms>
Amarine

>  <Class>
Isoprenoids

>  <Occurrence>
Begonia sp.
Bolbostemma sp.
Bryonia sp.
Cayaponia sp.
Chrysosplenium sp.
Citrullus sp.
Conobea sp.
Cucumis sp.
Cucurbita sp.
Ecballium sp.
Hemsleya sp.
Licania sp.
Luffa sp.
Melonis sp.
Morierina sp.

Trichosanthes sp.
Wilbrandia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82226

>  <SMILES>
C[C@@H](C1)CCC(C1=O)=C(C)C

$$$$
C8H8O3
  cdxl220001092517452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0712    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
  8 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  8  9  2  0        0
M  END
>  <Reference Substance (en)>
Methyl salicylate

>  <Product number>
82239

>  <CAS number>
119-36-8

>  <Molecular formula>
C8H8O3

>  <Molecular weight>
152.15

>  <Synonyms>
2-Hydroxybenzoic acid methyl ester; Methyl o-hydroxybenzoate; Salicylic acid methyl ester

>  <Class>
Organic acids & Esters

>  <Occurrence>
Filipendula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82239

>  <SMILES>
C[C@H](CC[C@H]1C(C)C)CC1=O

$$$$
C10H16O
  cdxl220001092517452D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0303   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    1.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  2  0        0
  1  8  1  1        0
  7  9  1  0        0
  7 10  1  0        0
  5 11  2  0        0
M  END
>  <Reference Substance (en)>
R-(+)-Pulegone

>  <Product number>
82240

>  <CAS number>
89-82-7

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.23

>  <Synonyms>
(+)-p-Menth 4(8)-ene 3-one

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82240

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O[C@]5([H])OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1O.[Cl-]

$$$$
C10H18O
  cdxl220001092517452D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0696   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  1        0
  5  8  1  6        0
  8  9  1  0        0
  8 10  1  0        0
  6 11  2  0        0
M  END
>  <Reference Substance (en)>
(-)-Menthone

>  <Product number>
82241

>  <CAS number>
14073-97-3

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82241

>  <SMILES>
O=C(/C(CC(O)=O)=C/C(O)=O)O

$$$$
C26H29ClO16
  cdxl220001092517452D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -3.1065    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    1.9760    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4704    1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    3.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    0.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    3.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    1.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    4.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -2.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -1.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -1.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -3.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -3.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -2.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -2.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -4.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.8668    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 13 22  1  0        0
 15 23  1  0        0
 21 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 21  1  0        0
 27 29  1  6        0
 25 30  1  6        0
 24 31  1  1        0
 26 32  1  1        0
 29 33  1  0        0
 31 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 37 40  1  6        0
 39 41  1  6        0
 34 42  1  6        0
 38 43  1  1        0
M  CHG  2  10   1  44  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3-sambubioside chloride

>  <Product number>
82249

>  <CAS number>
53158-73-9

>  <Molecular formula>
C26H29O16Cl

>  <Molecular weight>
632.96

>  <Class>
Flavonoids

>  <Occurrence>
Hibiscus sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82249

>  <SMILES>
C[C@]12CC[C@@H](C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@]5(C)C4=CC(C)(C)CC5)OC

$$$$
C6H6O6
  cdxl220001092517452D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.3573    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0        0
  4  6  1  0        0
  7  8  2  0        0
  7  9  1  0        0
 10 11  2  0        0
 10 12  1  0        0
  2  4  1  0        0
  3  7  1  0        0
  1 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
M  END
>  <Reference Substance (en)>
trans-Aconitic acid

>  <Product number>
82257

>  <CAS number>
4023-65-8

>  <Molecular formula>
C6H6O6

>  <Molecular weight>
174.11

>  <Class>
Organic acids & Esters

>  <Occurrence>
Agropyron sp.
Asarum sp.
Bromus sp.
Cichorium sp.
Dactylis sp.
Delphinium sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82257

>  <SMILES>
C=C1[C@@]2(O)C[C@]3(C1)CC[C@]4([H])[C@](CCC[C@@]4(C)[C@]3([H])CC2)(C)C(O)=O

$$$$
C31H52O
  cdxl220001092517452D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -2.5747   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -1.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    1.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  2 34  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
  9 24  1  6        0
 10 25  1  1        0
 14 26  1  6        0
 21 27  1  0        0
 21 28  1  0        0
 13 29  1  1        0
 18 30  1  1        0
  6 31  1  6        0
  3 32  1  0        0
  3 33  1  0        0
M  END
>  <Reference Substance (en)>
Miliacin

>  <Product number>
82261

>  <CAS number>
5945-45-9

>  <Molecular formula>
C31H52O

>  <Molecular weight>
440.76

>  <Class>
Isoprenoids

>  <Occurrence>
Panicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82261

>  <SMILES>
O=C1OC2=C(C(C)=C(C(O)=C2COC(/C=C/C(O)=O)=O)C(O)=O)OC3=C1C(C)=CC(O)=C3C([H])=O

$$$$
C20H30O3
  cdxl220001092517452D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -2.5419    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3160    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0305   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  3 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 12 11  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  0        0
 16 15  1  0        0
 15 17  2  0        0
  3 18  1  1        0
  4 19  1  1        0
 10 20  1  1        0
  5 21  1  6        0
 12 22  1  0        0
M  END
>  <Reference Substance (en)>
Steviol

>  <Product number>
82262

>  <CAS number>
471-80-7

>  <Molecular formula>
C20H30O3

>  <Molecular weight>
318.46

>  <Synonyms>
13-Hydroxykaurenoic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82262

>  <SMILES>
OC(C=C(CCC(C1=C(O)C=C(O[C@H]2[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1O)=O)C=C4)=C4OC

$$$$
C22H16O12
  cdxl220001092517452D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  2  1  0        0
  5 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15  6  1  0        0
  4 16  2  0        0
 11 17  1  0        0
 17 18  1  0        0
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  8 20  1  0        0
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 18 25  1  0        0
 25 26  2  0        0
 25 27  1  0        0
 27 28  2  0        0
 21 29  1  0        0
M  END
>  <Reference Substance (en)>
Fumarprotocetraric acid

>  <Product number>
82266

>  <CAS number>
489-50-9

>  <Molecular formula>
C22H16O12

>  <Molecular weight>
472.36

>  <Class>
Organic acids & Esters

>  <Occurrence>
Cetraria sp.
Cladonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82266

>  <SMILES>
OC[C@]1(O)[C@]2([H])CC[C@]3([H])[C@](CC[C@@]4([H])[C@@]3(C)C=CC5=C4C=CO5)(C1)C2

$$$$
C28H36O15
  cdxl220001092517452D

 44 47  0  0  1  0  0  0  0  0999 V2000
    3.5695   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0        0
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 10 18  1  0        0
  8 19  1  0        0
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 20  1  1  0        0
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 26 21  1  0        0
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 25 19  1  1        0
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 32 33  1  0        0
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 34 35  1  0        0
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 37 32  1  0        0
 37 38  1  6        0
 36 39  1  6        0
 34 40  1  6        0
 32 41  1  6        0
 35 42  1  1        0
M  END
>  <Reference Substance (en)>
Neohesperidin dihydrochalcone

>  <Product number>
82289

>  <CAS number>
20702-77-6

>  <Molecular formula>
C28H36O15

>  <Molecular weight>
612.59

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82289

>  <SMILES>
OC[C@]1(O)[C@]2([H])CC[C@]3([H])[C@](CC[C@@]4([H])[C@@]3(C)CCC5=C4C=CO5)(C1)C2

$$$$
C20H26O3
  cdxl220001092517452D

 26 30  0  0  1  0  0  0  0  0999 V2000
   -1.7291    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6184    1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  2  0        0
 13 14  2  0        0
  2 15  1  0        0
  6 16  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 15 23  1  1        0
  2 19  1  1        0
  5 20  1  6        0
  9 21  1  1        0
 10 22  1  6        0
 14 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 13  1  0        0
M  END
>  <Reference Substance (en)>
Kahweol

>  <Product number>
82293

>  <CAS number>
6894-43-5

>  <Molecular formula>
C20H26O3

>  <Molecular weight>
314.43

>  <Class>
Isoprenoids

>  <Occurrence>
Coffea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82293

>  <SMILES>
O[C@H]1[C@]2(COC)[C@@]([H])([C@H](C3[C@@]([C@]4([H])[C@]56[H])(O)[C@@H](O)[C@@H]([C@@](O)(C6)[C@@H]4O)OC)OC)C5([C@H](C1)OC)C3N(CC)C2

$$$$
C20H28O3
  cdxl220001092517452D

 26 30  0  0  1  0  0  0  0  0999 V2000
   -1.7291    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3083   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -0.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
  2 15  1  0        0
  6 16  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 15 23  1  1        0
  2 19  1  1        0
  5 20  1  6        0
  9 21  1  1        0
 10 22  1  6        0
 14 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 13  1  0        0
M  END
>  <Reference Substance (en)>
Cafestol

>  <Product number>
82294

>  <CAS number>
469-83-0

>  <Molecular formula>
C20H28O3

>  <Molecular weight>
316.44

>  <Synonyms>
Cafesterol

>  <Class>
Isoprenoids

>  <Occurrence>
Coffea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82294

>  <SMILES>
[H][C@@]12[C@@]3([C@@H](C)CC2)C[C@@H](C(C)C)[C@](O)(O3)CC1=C

$$$$
C25H41NO9
  cdxl220001092517452D

 38 43  0  0  1  0  0  0  0  0999 V2000
   -0.9841    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -0.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    0.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0109   -0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    2.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 33 34  1  0        0
 35 36  1  0        0
 37 38  1  0        0
  3 31  1  6        0
 13 33  1  0        0
 21 35  1  1        0
 15 37  1  6        0
  1  2  1  0        0
  1  6  1  0        0
  3  4  1  0        0
  5  7  1  6        0
  2  8  1  0        0
  1  9  1  1        0
  8 10  1  0        0
 11 12  1  0        0
  6 13  1  1        0
  6 14  1  0        0
 14 10  1  0        0
  1 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 18 19  1  0        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 23 24  1  1        0
 22 25  1  0        0
 20 26  1  6        0
 17 27  1  1        0
 16  8  1  0        0
 19 28  1  0        0
 18 30  1  1        0
  2 19  1  0        0
  2  3  1  0        0
  6  5  1  0        0
 11 10  1  0        0
  5  4  1  0        0
 22 29  1  6        0
 19 29  1  6        0
 18 17  1  0        0
M  END
>  <Reference Substance (en)>
Aconine

>  <Product number>
82295

>  <CAS number>
509-20-6

>  <Molecular formula>
C25H41NO9

>  <Molecular weight>
499.59

>  <Synonyms>
Jesaconine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82295

>  <SMILES>
N[C@@H](CCCNC(N)=N)C(O)=O

$$$$
C15H24O2
  cdxl220001092517452D

 18 20  0  0  1  0  0  0  0  0999 V2000
    0.7679    1.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  5  9  2  0        0
  8 10  1  0        0
  6 11  1  1        0
  8 12  1  6        0
  3 12  1  6        0
 11 13  1  0        0
 11 14  1  0        0
  3 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  2  1  0        0
 15 18  1  6        0
M  END
>  <Reference Substance (en)>
Curcumol

>  <Product number>
82299

>  <CAS number>
4871-97-0

>  <Molecular formula>
C15H24O2

>  <Molecular weight>
236.36

>  <Class>
Isoprenoids

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82299

>  <SMILES>
OC1=CC=C(C2=C(C(O3)=O)C4=CC=C(O)C=C4O2)C3=C1

$$$$
C6H14N4O2
  cdxl220001092517452D

 12 11  0  0  1  0  0  0  0  0999 V2000
    1.4291    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
  2 10  1  0        0
  2  1  1  6        0
  3  2  1  0        0
  4  3  1  0        0
  5  4  1  0        0
  7  5  1  0        0
  8  6  2  0        0
  8  7  1  0        0
  9  8  1  0        0
M  END
>  <Reference Substance (en)>
L-Arginine

>  <Product number>
82307

>  <CAS number>
74-79-3

>  <Molecular formula>
C6H14N4O2

>  <Molecular weight>
174.20

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82307

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(C=C3)OC)=C2)[C@@H]1O

$$$$
C15H8O5
  cdxl220001092517452D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  8  1  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 13  2  0        0
 15 18  1  0        0
 10 19  2  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
Coumestrol

>  <Product number>
82308

>  <CAS number>
479-13-0

>  <Molecular formula>
C15H8O5

>  <Molecular weight>
268.22

>  <Synonyms>
Coumesterol

>  <Class>
Phenylpropanes

>  <Occurrence>
Brassica sp.
Medicago sp.
Phaseolus sp.
Spinacia sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82308

>  <SMILES>
[H][C@@]12CC[C@]3([H])[C@](O)(O4)[C@@H](OC(C5=CC=C(C(OC)=C5)OC)=O)CC[C@]3(C)[C@@]14C[C@]6(O)[C@@]2(O)C[C@H](O)[C@@]([C@@](O)(C)[C@@](CC[C@H](C)C7)([H])N7C8)(O)[C@]68[H]

$$$$
C21H24O8
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -3.9302   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -2.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9320    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
 25 28  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  7  1  6        0
  1  8  1  6        0
  3  9  1  6        0
  4 10  1  1        0
  2 11  1  1        0
  9 12  1  0        0
  7 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
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 17 18  2  0        0
 18 13  1  0        0
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 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
M  END
>  <Reference Substance (en)>
Desoxyrhaponticin

>  <Product number>
82310

>  <CAS number>
30197-14-9

>  <Molecular formula>
C21H24O8

>  <Molecular weight>
404.41

>  <Synonyms>
3,5-Dihydroxy 4'-methoxystilbene 3-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82310

>  <SMILES>
CC(C)C12CCC(C1C2)=C

$$$$
C36H51NO11
  cdxl220001092517452D

 52 59  0  0  1  0  0  0  0  0999 V2000
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 12 30  1  6        0
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 34 32  1  1        0
 15 33  1  1        0
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 36 47  1  1        0
 36 48  1  6        0
M  END
>  <Reference Substance (en)>
Veratridine

>  <Product number>
82325

>  <CAS number>
71-62-5

>  <Molecular formula>
C36H51NO11

>  <Molecular weight>
673.80

>  <Synonyms>
Veracevine veratrate; 3-Veratroylveracevine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Schoenocaulon sp.
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82325

>  <SMILES>
OC(/C=C/C1=CC=CC=C1O)=O

$$$$
C10H16
  cdxl220001092517452D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.8580   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  5  4  1  0        0
  6  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  1 10  2  0        0
M  END
>  <Reference Substance (en)>
Sabinene

>  <Product number>
82342

>  <CAS number>
3387-41-5

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Synonyms>
4(10)-Thujene

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Eucalyptus sp.
Melaleuca sp.
Myristica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82342

>  <SMILES>
O=C1C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(C=C4)OC

$$$$
C9H8O3
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.1420   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7147   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  4 12  1  0        0
M  END
>  <Reference Substance (en)>
trans-o-Coumaric acid

>  <Product number>
82343

>  <CAS number>
614-60-8

>  <Molecular formula>
C9H8O3

>  <Molecular weight>
164.16

>  <Synonyms>
trans-2-Hydroxycinnamic acid; (E)-3-(2-Hydroxyphenyl)acrylic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Melilotus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82343

>  <SMILES>
C[C@]12[C@@]([C@H]3C(O[C@H]2C4=COC=C4)=O)(O3)[C@@]5(C)[C@]([C@](C=CC(C6(C)C)=O)(C)[C@@]6([H])C[C@H]5OC(C)=O)([H])CC1

$$$$
C22H22O9
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
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 30 31  1  0        0
 14 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
 19 18  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 21 25  1  6        0
 23 26  1  6        0
 22 27  1  1        0
 20 28  1  1        0
 26 29  1  0        0
M  END
>  <Reference Substance (en)>
Ononin

>  <Product number>
82359

>  <CAS number>
486-62-4

>  <Molecular formula>
C22H22O9

>  <Molecular weight>
430.41

>  <Synonyms>
Formononetin 7-glucoside; 7-Hydroxy 4'-methoxyisoflavone 7-glucoside; Ononoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82359

>  <SMILES>
OC1=C(O)C=CC=C1

$$$$
C28H34O7
  cdxl220001092517452D

 37 42  0  0  1  0  0  0  0  0999 V2000
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  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
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  8  9  1  0        0
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 10  5  1  0        0
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  5 20  1  6        0
  8 21  2  0        0
  4 22  1  1        0
  7 22  1  1        0
  3 23  1  1        0
  2 24  1  6        0
 14 25  1  6        0
 12 26  1  6        0
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 33 34  2  0        0
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 35 36  1  0        0
 35 37  2  0        0
M  END
>  <Reference Substance (en)>
Gedunin

>  <Product number>
82370

>  <CAS number>
2753-30-2

>  <Molecular formula>
C28H34O7

>  <Molecular weight>
482.57

>  <Class>
Isoprenoids

>  <Occurrence>
Azadirachta sp.
Carapa sp.
Cedrela sp.
Khaya sp.
Melia sp.
Xylocarpus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82370

>  <SMILES>
OC[C@H](C1=CC=CC=C1)C(O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2)=O

$$$$
C6H6O2
  cdxl220001092517452D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.3766    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  5  8  1  0        0
M  END
>  <Reference Substance (en)>
Catechol

>  <Product number>
82372

>  <CAS number>
120-80-9

>  <Molecular formula>
C6H6O2

>  <Molecular weight>
110.11

>  <Synonyms>
1,2-Benzenediol; 1,2-Dihydroxybenzene; 2-Hydroxyphenol; Pyrocatechin; Pyrocatechol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82372

>  <SMILES>
O=C1C[C@]2(C3)CC[C@]4([H])[C@](CCC[C@@]4(C)[C@]2([H])CC[C@@]13C)(C)C(O)=O

$$$$
C17H23NO3
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.7828    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8605   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7828   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160    1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -0.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 10 13  1  6        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  9 19  2  0        0
  6 20  1  6        0
  2 20  1  6        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Hyoscyamine sulfate

>  <Product number>
82389

>  <CAS number>
620-61-1

>  <Molecular formula>
C17H23NO3 × 0.5 H2SO4

>  <Molecular weight>
338.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Duboisia sp.
Hyoscyamus sp.
Scopolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82389

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]6(C1)CC[C@]7([H])[C@](CCC[C@@]7([H])[C@]6([H])CC2)
(C)C(O)=O

$$$$
C20H30O3
  cdxl220001092517452D

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   -1.9947   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -2.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  3 23  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  9 12  1  0        0
 11 13  1  0        0
 12 14  1  0        0
 13 15  1  0        0
 14 15  1  0        0
 14 16  2  0        0
 15 17  1  0        0
  9 18  1  1        0
 18 15  1  1        0
 10 19  1  1        0
  5 20  1  6        0
  6 21  1  1        0
  3 22  1  1        0
M  END
>  <Reference Substance (en)>
Isosteviol

>  <Product number>
82395

>  <CAS number>
27975-19-5

>  <Molecular formula>
C20H30O3

>  <Molecular weight>
318.46

>  <Synonyms>
Ketoisostevic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82395

>  <SMILES>
O[C@H]([C@H]1O)[C@H](O)[C@@H](CO)O[C@H]1OC([C@]2(C)CCC[C@]3([H])[C@]2([H])CC[C@]4(C5)[C@@]3([H])CC[C@](C5=C)(O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C
@]8([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C4)=O

$$$$
C37H58O18
  cdxl220001092517452D

 61 67  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Rebaudioside B

>  <Product number>
82396

>  <CAS number>
58543-17-2

>  <Molecular formula>
C38H60O18

>  <Molecular weight>
804.89

>  <Synonyms>
Stevioside a4

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82396

>  <SMILES>
O[C@H]([C@H]1O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1OC([C@]3(C)CCC[C@]4([H])[C@]3([H])CC[C@]5(C6)[C@@]4([H])CC[C@](C6=C)(O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]8([H])
O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C5)=O

$$$$
C43H68O22
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rebaudioside C

>  <Product number>
82397

>  <CAS number>
63550-99-2

>  <Molecular formula>
C44H70O22

>  <Molecular weight>
951.03

>  <Synonyms>
Dulcoside B

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82397

>  <SMILES>
C=C1[C@@]2(O[C@@]3([H])[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C[C@]5(C1)CC[C@]6([H])[C@](CCC[C@@]6(C)[C@]5([H])CC2)(C)C(O)=O

$$$$
C49H78O28
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rebaudioside D

>  <Product number>
82398

>  <CAS number>
63279-13-0

>  <Molecular formula>
C50H80O28

>  <Molecular weight>
1129.17

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82398

>  <SMILES>
C[C@@]1(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)C2)=O)CCC[C@]3(C)[C@]1([H])CC[C@]4(CC5=C)[C@@]3([H])CC[C@]5(O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@]7([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7
O)C4

$$$$
C32H50O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Steviolbioside

>  <Product number>
82399

>  <CAS number>
41093-60-1

>  <Molecular formula>
C32H50O13

>  <Molecular weight>
642.74

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82399

>  <SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@H](O)C)=O

$$$$
C39H62O16
  cdxl220001092517452D

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   -3.9511   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -3.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -4.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  9 15  1  1        0
  3 16  1  1        0
  4 17  1  1        0
 10 18  1  1        0
  5 19  1  6        0
 12 20  1  0        0
 20 15  1  0        0
 20 21  2  0        0
  3 22  1  0        0
 22 23  2  0        0
 12 24  1  6        0
 22 25  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 31 32  1  6        0
 30 33  1  1        0
 29 34  1  6        0
 28 35  1  1        0
 35 36  1  0        0
 32 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 39 43  1  6        0
 40 44  1  1        0
 41 45  1  6        0
 42 46  1  6        0
 37 47  1  6        0
 26 48  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 52 25  1  1        0
 54 55  1  1        0
 55 56  1  0        0
 49 57  1  6        0
 50 58  1  1        0
 51 59  1  6        0
M  END
>  <Reference Substance (en)>
Dulcoside A

>  <Product number>
82417

>  <CAS number>
64432-06-0

>  <Molecular formula>
C38H60O17

>  <Molecular weight>
788.89

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82417

>  <SMILES>
C=C[C@H](OC(C)=O)C1=CC=C(OC(C)=O)C=C1

$$$$
C15H25NO5
  cdxl220001092517452D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -3.1649    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -1.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  6        0
 16 22  1  0        0
 17 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Intermedine

>  <Product number>
82424

>  <CAS number>
10285-06-0

>  <Molecular formula>
C15H25NO5

>  <Molecular weight>
299.37

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Borago sp.
Cryptantha sp.
Eupatorium sp.
Lithospermum sp.
Symphythum sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82424

>  <SMILES>
C=CCC1=CC=C(OC(C)=O)C(OC)=C1

$$$$
C13H14O4
  cdxl220001092517452D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -0.7121   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  8 11  1  1        0
 11 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
  7 15  1  0        0
 15 16  1  0        0
 15 17  2  0        0
M  END
>  <Reference Substance (en)>
1'-Acetoxychavicol acetate

>  <Product number>
82458

>  <CAS number>
52946-22-2

>  <Molecular formula>
C13H14O4

>  <Molecular weight>
234.25

>  <Synonyms>
Galangal acetate

>  <Class>
Phenylpropanes

>  <Occurrence>
Alpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82458

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@@]1([C@H](O)C[C@@]3(OC(C)=O)C)[H])OC

$$$$
C12H14O3
  cdxl220001092517452D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.7153    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
  6 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  7 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
M  END
>  <Reference Substance (en)>
Acetyleugenol

>  <Product number>
82460

>  <CAS number>
93-28-7

>  <Molecular formula>
C12H14O3

>  <Molecular weight>
206.24

>  <Synonyms>
Eugenol acetate

>  <Class>
Phenylpropanes

>  <Occurrence>
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82460

>  <SMILES>
[H][C@]12C3=C(C(C=CC=C4)=C4N3)CCN1C[C@@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C2

$$$$
C19H28O12
  cdxl220001092517452D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -1.1140   -0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    0.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -2.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0903   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2597   -0.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5455    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    3.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0        0
  8 33  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  3  8  1  0        0
  8  9  2  0        0
  5 10  1  1        0
  6 11  1  1        0
  7 12  1  0        0
  6 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  5  1  0        0
 15 16  1  0        0
 15 17  1  1        0
 17 18  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 13 21  1  1        0
 12 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 12  1  0        0
 12 27  1  6        0
 26 28  1  6        0
 24 29  1  6        0
 25 30  1  1        0
 23 31  1  1        0
 31 32  1  0        0
M  END
>  <Reference Substance (en)>
8-Acetylshanzhiside methyl ester

>  <Product number>
82461

>  <CAS number>
57420-46-9

>  <Molecular formula>
C19H28O12

>  <Molecular weight>
448.42

>  <Synonyms>
Barlerin; Umbroside

>  <Class>
Isoprenoids

>  <Occurrence>
Aster sp.
Barleria sp.
Lamiophlomis sp.
Lamium sp.
Mussaenda sp.
Phlomis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82461

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC[C@@]3(C)[C@@]2([H])[C@@H](O)CC4=C([C@H](C)C[C@H](OC(C)=O)[C@]5([H])C(C)(C)O5)CC[C@]34C)([H])C1(C)C

$$$$
C21H24N2O3
  cdxl220001092517452D

 29 33  0  0  1  0  0  0  0  0999 V2000
   -0.4705   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    1.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Ajmalicine 

>  <Product number>
82463

>  <CAS number>
483-04-5

>  <Molecular formula>
C21H24N2O3

>  <Molecular weight>
352.43

>  <Synonyms>
Circolene; Raubasine; Tetrahydroserpentine; Vincaine; Vinceine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Catharanthus sp.
Lycorma sp.
Mitragyna sp.
Pausinystalia sp.
Rauvolfia sp.
Uncaria sp.
Vinca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82463

>  <SMILES>
C[C@@]1(CC[C@@](CC[C@]([C@@]2(C)[C@@]3([H])[C@]4(C)[C@@](C(C)(C)[C@@H](O[C@@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)C(O)=O)C(O)=O)CC4)([H])CC2)(C)C7=CC3=O)(
C)[C@@]7([H])C1)C(O)=O.N

$$$$
C32H50O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Alisol B 23-acetate

>  <Product number>
82464

>  <CAS number>
26575-95-1

>  <Molecular formula>
C32H50O5

>  <Molecular weight>
514.74

>  <Synonyms>
23-Acetylalismol B; 23-Acetylalisol B

>  <Class>
Isoprenoids

>  <Occurrence>
Alisma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82464

>  <SMILES>
CN1CCC=C(C(OC)=O)C1.Br

$$$$
C42H65NO16
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Glycyrrhizin ammonium salt

>  <Product number>
82467

>  <CAS number>
53956-04-0

>  <Molecular formula>
C42H62O16 × NH3

>  <Molecular weight>
839.98

>  <Synonyms>
Ammonium glycyrrhizate; 18beta-Glycyrrhizic acid ammonium salt; Monoammonium glycyrrhizate

>  <Class>
Isoprenoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82467

>  <SMILES>
O=C1NC2=CC3=C(C=CC=C3C4=C5C(OCO5)=CC1=C42)OC

$$$$
C8H14BrNO2
  cdxl220001092517452D

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   -2.0713   -0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  9 11  1  0        0
  2  3  2  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
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  6  7  1  0        0
  6  8  1  0        0
  2  9  1  0        0
  9 10  2  0        0
M  END
>  <Reference Substance (en)>
Arecoline hydrobromide

>  <Product number>
82470

>  <CAS number>
300-08-3

>  <Molecular formula>
C8H13NO2 × HBr

>  <Molecular weight>
236.11

>  <Synonyms>
Taeniolin

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Areca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82470

>  <SMILES>
O[C@H]1[C@H](O)C(C)(C)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5(C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@@]4([H])[C@H](O)C(C)(C)CC5)([H])[C@]3(C)C1

$$$$
C17H11NO4
  cdxl220001092517452D

 22 26  0  0  0  0  0  0  0  0999 V2000
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   -1.7530   -2.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
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  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 11  2  0        0
  8  5  1  0        0
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 12  9  1  0        0
  9 17  2  0        0
 16  8  2  0        0
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 17 13  1  0        0
 11 18  1  0        0
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M  END
>  <Reference Substance (en)>
Aristolactam 

>  <Product number>
82471

>  <CAS number>
13395-02-3

>  <Molecular formula>
C17H11NO4

>  <Molecular weight>
293.28

>  <Synonyms>
Aristololactam

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82471

>  <SMILES>
O[C@H]1[C@H](O)[C@](CO)(C)[C@@](CC[C@]2(C)[C@]3([H])CC=C([C@]4([H])[C@H](O)C(C)(C)CC5)[C@@]2(C)CC[C@]45C(O)=O)([H])[C@]3(C)C1

$$$$
C36H58O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Arjunetin

>  <Product number>
82472

>  <CAS number>
31297-79-7 

>  <Molecular formula>
C36H58O10

>  <Molecular weight>
650.85

>  <Synonyms>
24-Deoxysericoside

>  <Class>
Isoprenoids

>  <Occurrence>
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82472

>  <SMILES>
O[C@H]1[C@H](O)C(C)(C)[C@@](CC[C@]2(C)[C@]3([H])CC=C([C@]4([H])[C@H](O)C(C)(C)CC5)[C@@]2(C)CC[C@]45C(O)=O)([H])[C@]3(C)C1

$$$$
C30H48O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Arjungenin

>  <Product number>
82473

>  <CAS number>
58880-25-4

>  <Molecular formula>
C30H48O6

>  <Molecular weight>
504.71

>  <Synonyms>
Arjugenin; 2alpha,19alpha,23-Trihydroxyoleanolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82473

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(C(OC)=C2)OC)O3)=O)C3=C(C(OC)=C1OC)OC

$$$$
C30H48O5
  cdxl220001092517452D

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    0.7266    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8639    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
 18 36  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  1 23  1  6        0
  6 24  1  6        0
 14 25  1  6        0
  2 26  1  1        0
  5 27  1  1        0
 10 28  1  1        0
 17 29  1  1        0
 22 30  1  6        0
 21 31  1  0        0
 21 32  1  0        0
  9 33  1  6        0
  3 34  1  0        0
  3 35  1  0        0
M  END
>  <Reference Substance (en)>
Arjunic acid

>  <Product number>
82474

>  <CAS number>
31298-06-3

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.71

>  <Synonyms>
Arjuntriterpenic acid; 2alpha,3beta,19alpha-Trihydroxyolean 12-ene 28-oic acid

>  <Class>
Isoprenoids

>  <Occurrence>

Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82474

>  <SMILES>
[H]C(C1=CC(OC)=C(C=C1OC)OC)=O

$$$$
C20H20O8
  cdxl220001092517452D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.1436   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
  6 19  1  0        0
  1 21  1  0        0
  2 23  1  0        0
 17 25  1  0        0
 16 27  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  2  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
5-Demethylnobiletin

>  <Product number>
82477

>  <CAS number>
2174-59-6

>  <Molecular formula>
C20H20O8

>  <Molecular weight>
388.37

>  <Synonyms>
5-Hydroxy 3',4',6,7,8-pentamethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Gardenia sp.
Ilex sp.
Mentha sp.
Murraya sp.
Sideritis sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82477

>  <SMILES>
C=C1CCC[C@@](C=C2O3)(C)[C@@]1([H])CC2=C(C)C3=O

$$$$
C10H12O4
  cdxl220001092517452D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.7151    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    1.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  1  0        0
 14 15  1  0        0
  4 10  1  0        0
  2 12  1  0        0
  1 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
M  END
>  <Reference Substance (en)>
Asarylaldehyde

>  <Product number>
82478

>  <CAS number>
4460-86-0

>  <Molecular formula>
C10H12O4

>  <Molecular weight>
196.20

>  <Synonyms>
Asaraldehyde; Asaronaldehyde; Gazarin; 2,4,5-Trimethoxybenzaldehyde

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Acorus sp.
Alpinia sp.
Asarum sp.
Croton sp.
Orthodon sp.
Pachypodanthium sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82478

>  <SMILES>
C=C1CCC[C@@](C[C@]2([H])O3)(C)[C@@]1([H])CC2=C(C)C3=O

$$$$
C15H18O2
  cdxl220001092517452D

 18 20  0  0  1  0  0  0  0  0999 V2000
   -2.4701    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 14  1  0        0
 13  8  2  0        0
  3  9  2  0        0
  5 10  1  1        0
  6 11  1  6        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 12  1  0        0
 16 17  2  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Atractylenolide I

>  <Product number>
82479

>  <CAS number>
73069-13-3

>  <Molecular formula>
C15H18O2

>  <Molecular weight>
230.31

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylodes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82479

>  <SMILES>
O=C1C=CC2=CC=C(OC/C=C(C)/CCC=C(C)C)C=C2O1

$$$$
C15H20O2
  cdxl220001092517452D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -2.4701    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    1.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 14  1  0        0
 13  8  1  0        0
  3  9  2  0        0
  5 10  1  1        0
  6 11  1  6        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 12  1  0        0
 16 17  2  0        0
 15 18  1  0        0
 13 19  1  1        0
M  END
>  <Reference Substance (en)>
Atractylenolide II

>  <Product number>
82480

>  <CAS number>
73069-14-4 

>  <Molecular formula>
C15H20O2

>  <Molecular weight>
232.32

>  <Synonyms>
Asterolide

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylodes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82480

>  <SMILES>
OC(C=C1)=CC=C1[C@@H]2CC(C3=CC(CC=C(C)C)=C(O)C=C3O2)=O

$$$$
C19H22O3
  cdxl220001092517452D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.4283    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
 10  5  1  0        0
  9 11  2  0        0
 10  9  1  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 15 17  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 20 22  1  0        0
M  END
>  <Reference Substance (en)>
Aurapten

>  <Product number>
82481

>  <CAS number>
495-02-3

>  <Molecular formula>
C19H22O3

>  <Molecular weight>
298.38

>  <Synonyms>
7-Geranyloxycoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Dictamnus sp.
Ptelea sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82481

>  <SMILES>
OC(C=C1)=CC=C1[C@@H]2CC(C3=CC(CC=C(C)C)=C(C=C3O2)OC)=O

$$$$
C20H20O4
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -1.4297    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   -1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  1 19  1  0        0
  2 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Bavachin

>  <Product number>
82483

>  <CAS number>
19879-32-4

>  <Molecular formula>
C20H20O4

>  <Molecular weight>
324.38

>  <Synonyms>
Corylifolin; 4',7-Dihydroxy 6-(3-methyl 2-butenyl)flavanone

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82483

>  <SMILES>
O=C(/C=C/C1=CC=CC=C1)OCC2=CC=CC=C2

$$$$
C21H22O4
  cdxl220001092517452D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -1.4298    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    1.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  1 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  2 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 21 23  1  0        0
M  END
>  <Reference Substance (en)>
Bavachinin

>  <Product number>
82484

>  <CAS number>
19879-30-2 

>  <Molecular formula>
C21H22O4

>  <Molecular weight>
338.40

>  <Synonyms>
Bavachinin A; 4'-Hydroxy 7-methoxy 6-(3-methyl 2-butenyl)flavanone; 7-O-Methylbavachin

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82484

>  <SMILES>
OC(OC1=C2C=CC=C1)C3=C2C(C4=C(O)C(C)=C(O)C=C4O3)=O

$$$$
C16H14O2
  cdxl220001092517452D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.5711   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
Benzyl cinnamate

>  <Product number>
82486

>  <CAS number>
103-41-3

>  <Molecular formula>
C16H14O2

>  <Molecular weight>
238.29

>  <Synonyms>
Benzyl 3-phenylpropenoate; Cinnamic acid benzyl ester; 3-Phenyl 2-propenoic acid benzyl ester

>  <Class>
Phenylpropanes

>  <Occurrence>
Myroxylon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82486

>  <SMILES>
OC1=CC(/C=C/CO)=CC=C1O

$$$$
C17H12O6
  cdxl220001092517452D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.1405    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    1.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  8  5  1  0        0
  9 10  2  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 11 19  1  0        0
  8 20  2  0        0
  4 21  1  0        0
  1 22  1  0        0
  2 23  1  0        0
M  END
>  <Reference Substance (en)>
Boeravinone B

>  <Product number>
82488

>  <CAS number>
114567-34-9

>  <Molecular formula>
C17H12O6

>  <Molecular weight>
312.28

>  <Class>
Phenylpropanes

>  <Occurrence>
Boerhaavia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82488

>  <SMILES>
OC1=C(C(C(OC)=C(C2=CC=C(O)C=C2)O3)=O)C3=C(C(OC)=C1OC)OC

$$$$
C9H10O3
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.7846    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
  5  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  1  0        0
M  END
>  <Reference Substance (en)>
Caffeoyl alcohol

>  <Product number>
82489

>  <CAS number>
3598-26-3

>  <Molecular formula>
C9H10O3

>  <Molecular weight>
166.18

>  <Synonyms>
Caffeic alcohol; 3,4-Dihydroxycinnamyl alcohol

>  <Class>
Phenylpropanes

>  <Occurrence>
Pinellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82489

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(C(O)=C3)OC

$$$$
C19H18O8
  cdxl220001092517452D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.1490    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8627    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4322    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -1.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  9 20  1  0        0
  2 22  1  0        0
  1 24  1  0        0
  4 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  3  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
  8 19  2  0        0
M  END
>  <Reference Substance (en)>
Calycopterin

>  <Product number>
82490

>  <CAS number>
481-52-7

>  <Molecular formula>
C19H18O8

>  <Molecular weight>
374.35

>  <Synonyms>
Calcycopterin; 4',5-Dihydroxy 3,6,7,8-tetramethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Cleome sp.
Bellardia sp.
Calycopteris sp.
Digitalis sp.
Dracocephalum sp.
Herissantia sp.
Stachys sp.
Trixis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82490

>  <SMILES>
O=C1C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(C(O)=C4)OC

$$$$
C16H12O5
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   -0.7144   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0093    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 16 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  7 11  2  0        0
  1 12  1  0        0
  8 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 17 19  1  0        0
M  END
>  <Reference Substance (en)>
Calycosin

>  <Product number>
82491

>  <CAS number>
20575-57-9

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Cyclosin; 3',7-Dihydroxy 4'-methoxyisoflavone; 3'-Hydroxyformononetin

>  <Class>
Flavonoids

>  <Occurrence>
Andira sp.
Astragalus sp.
Bolusanthus sp.
Erycibe sp.
Erythrina sp.
Sophora sp.
Spatholobi sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82491

>  <SMILES>
CC1(C)[C@]2([H])CC[C@@](C)(O3)[C@H]3CCC([C@@]2([H])C1)=C

$$$$
C22H22O10
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
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   -3.5724    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2859   -1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 16 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  7 11  2  0        0
  1 12  1  0        0
  8 13  1  0        0
 13 14  2  0        0
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 15 16  2  0        0
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 17 19  1  0        0
 20 12  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 22 26  1  6        0
 24 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 27 30  1  0        0
M  END
>  <Reference Substance (en)>
Calycosin 7-glucoside

>  <Product number>
82492

>  <CAS number>
20633-67-4

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.41

>  <Synonyms>
3',7-Dihydroxy 4'-methoxyisoflavone 7-beta-D-glucopyranoside

>  <Class>
Flavonoids

>  <Occurrence>
Amorpha sp.
Astragalus sp.
Glycyrrhiza sp.
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82492

>  <SMILES>
OC1=CC=C([C@@H]2OC(C=C(O)C=C3O)=C3C[C@H]2OC(C4=CC(O)=C(O)C(O)=C4)=O)C=C1O

$$$$
C15H24O
  cdxl220001092517452D

 18 20  0  0  1  0  0  0  0  0999 V2000
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   -0.7396   -1.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4566    1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0        0
  3  1  1  0        0
  1  8  1  0        0
  7  2  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  3  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
  5 12  1  0        0
  5 13  1  0        0
  4 14  1  1        0
  3 15  1  6        0
  1 16  2  0        0
 11 17  1  0        0
 11 18  1  1        0
 10 18  1  6        0
M  END
>  <Reference Substance (en)>
(-)-Caryophyllene oxide

>  <Product number>
82496

>  <CAS number>
1139-30-6

>  <Molecular formula>
C15H24O

>  <Molecular weight>
220.36

>  <Synonyms>
beta-Caryophyllene epoxide; trans-Caryophyllene oxide; (-)-Epoxydihydrocaryophyllene

>  <Class>
Isoprenoids

>  <Occurrence>
Pinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82496

>  <SMILES>
OC1=CC=C([C@H]2OC(C=C(O)C=C3OC(C4=CC(O)=C(O)C(O)=C4)=O)=C3C[C@@H]2O)C=C1O

$$$$
C22H18O10
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
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 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 18 19  1  0        0
 16 20  1  0        0
 12 21  1  6        0
 21 22  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 28 30  1  0        0
 27 31  1  0        0
 26 32  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Catechin 3-gallate

>  <Product number>
82497

>  <CAS number>
130405-40-2

>  <Molecular formula>
C22H18O10

>  <Molecular weight>
442.38

>  <Class>
Tannins

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82497

>  <SMILES>
C/C(CCC=C(C)C)=C\C([H])=O

$$$$
C22H18O10
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
    2.1455    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7212   -1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -1.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  8  2  1  6        0
  4  9  1  0        0
  8 10  1  0        0
  8 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 18 19  1  0        0
 16 20  1  0        0
 12 21  1  1        0
 19 22  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 27 30  1  0        0
 28 31  1  0        0
 26 32  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Catechin 5-gallate

>  <Product number>
82498

>  <CAS number>
128232-62-2

>  <Molecular formula>
C22H18O10

>  <Molecular weight>
442.38

>  <Class>
Tannins

>  <Occurrence>
Acacia sp.
Piptadenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82498

>  <SMILES>
NC1=C(N=CN2[C@H]3[C@H](O)C[C@@H](CO)O3)C2=NC=N1

$$$$
C10H16O
  cdxl220001092517452D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  2  4  1  0        0
  3  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  7  9  1  0        0
  1 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
M  END
>  <Reference Substance (en)>
Citral

>  <Product number>
82501

>  <CAS number>
5392-40-5

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Synonyms>
3,7-Dimethyl 2,6-octadiene 1-al

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Cymbopogon sp.
Melissa sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82501

>  <SMILES>
OC/C=C/C1=CC=C(O)C=C1

$$$$
C10H13N5O3
  cdxl220001092517452D

 18 20  0  0  1  0  0  0  0  0999 V2000
   -1.1397   -0.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -0.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    0.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0        0
  1  7  2  0        0
  6  2  2  0        0
  2  4  1  0        0
  3  4  2  0        0
  6  7  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  2  0        0
  2 10  1  0        0
 11  8  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  1  1        0
 14 17  1  6        0
 17 18  1  0        0
M  END
>  <Reference Substance (en)>
Cordycepin

>  <Product number>
82505

>  <CAS number>
73-03-0

>  <Molecular formula>
C10H13N5O3

>  <Molecular weight>
251.25

>  <Synonyms>
3'-Deoxyadenosine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cordyceps sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82505

>  <SMILES>
C[C@]12CC[C@@]3(C4)C54CC[C@H](O)C(C)(C)[C@]5([H])[C@@H](O)C[C@@]3([H])[C@@]1(C[C@H](O)[C@]2([H])C6O[C@H](C(C)(C)O)C[C@H]6C)C

$$$$
C9H10O2
  cdxl220001092517452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7846    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  0        0
M  END
>  <Reference Substance (en)>
p-Coumaroyl alcohol

>  <Product number>
82506

>  <CAS number>
3690-05-9

>  <Molecular formula>
C9H10O2

>  <Molecular weight>
150.18

>  <Synonyms>
p-Coumaric alcohol; 4-Hydroxycinnamyl alcohol; 3-(p-Hydroxyphenyl) 2-propene 1-ol

>  <Class>
Phenylpropanes

>  <Occurrence>
Alpinia sp.
Pinellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82506

>  <SMILES>
[H][C@]12[C@@H](C)[C@@]3(CC[C@]4([H])C(C[C@@]5([H])[C@@]4([H])CC=C6[C@]5(C)CC[C@H](O)C6)=C3C)O[C@]1([H])C[C@H](C)CN2

$$$$
C30H50O5
  cdxl220001092517452D

 38 43  0  0  1  0  0  0  0  0999 V2000
   -3.0746   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -2.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9445   -3.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7750   -3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    2.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 15  1  1        0
 14 16  1  6        0
  2 17  1  1        0
 10 18  1  1        0
  9 19  1  1        0
  5 19  1  0        0
  6 20  1  6        0
  7 21  1  6        0
  3 22  1  0        0
  3 23  1  0        0
 14 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 13  1  0        0
 25 27  1  1        0
 26 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 28  1  0        0
 26 33  1  6        0
 32 34  1  6        0
 30 35  1  1        0
 35 36  1  0        0
 35 37  1  0        0
 35 38  1  0        0
M  END
>  <Reference Substance (en)>
Cycloastragenol

>  <Product number>
82509

>  <CAS number>
78574-94-4

>  <Molecular formula>
C30H50O5

>  <Molecular weight>
490.73

>  <Synonyms>
Astramembrangenin; Cyclosieversigenin

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82509

>  <SMILES>
CCN1[C@@]2([H])C3([C@@]([C@@H](O)[C@@]4([H])C([C@H]5O)=C)([H])[C@]5(CC4)[C@@]2([H])C6)CCCC(C)([C@]36[H])C1

$$$$
C27H41NO2
  cdxl220001092517452D

 35 40  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Cyclopamine

>  <Product number>
82510

>  <CAS number>
4449-51-8

>  <Molecular formula>
C27H41NO2

>  <Molecular weight>
411.63

>  <Synonyms>
11-Deoxyjervine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82510

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@@H](O[C@@]7([H])C[C@H](O)[C@H](O[C@]8([H])O[C@H](C)[C@@H](O)[C@@H](O)C8)[C@@H](C)O7)[C@@H](O)C6)C[C@@]5([H])CC[C@@]4([H])[C@
@]3(O)CC2)=C1

$$$$
C22H33NO2
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Denudatine

>  <Product number>
82515

>  <CAS number>
26166-37-0

>  <Molecular formula>
C22H33NO2

>  <Molecular weight>
343.51

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.
Delphinium sp.
Magnolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82515

>  <SMILES>
O=C1C2=C(C(OC[C@@H]3C)=C3C1=O)C=CC4=C2C=CC=C4C

$$$$
C41H64O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Digitoxin

>  <Product number>
82516

>  <CAS number>
71-63-6

>  <Molecular formula>
C41H64O13

>  <Molecular weight>
764.95

>  <Synonyms>
Carditoxin; Digitoxoside; Lanatoxin

>  <Class>
Isoprenoids

>  <Occurrence>
Digitalis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82516

>  <SMILES>
O=C(/C=C/C1=CC=C(C=C1)OC)C2=C(O)C=C(C=C2O)OC

$$$$
C18H14O3
  cdxl220001092517452D

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   -0.2949    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    1.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 10 12  1  0        0
 15 11  1  0        0
 16 12  2  0        0
 11 13  2  0        0
  3 14  1  0        0
 15 16  1  0        0
 15 17  2  0        0
 12 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 20 21  1  1        0
M  END
>  <Reference Substance (en)>
Dihydrotanshinone I

>  <Product number>
82519

>  <CAS number>
87205-99-0

>  <Molecular formula>
C18H14O3

>  <Molecular weight>
278.31

>  <Class>
Quinones

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82519

>  <SMILES>
O=C(CCC1=CC=C(C=C1)OC)C2=C(O)C=C(C=C2O)OC

$$$$
C17H16O5
  cdxl220001092517452D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.2132    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 14 19  1  0        0
  2 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  4 17  1  0        0
  6 18  1  0        0
M  END
>  <Reference Substance (en)>
2',6'-Dihydroxy 4',4-dimethoxychalcone

>  <Product number>
82520

>  <CAS number>
94441-99-3

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Class>
Flavonoids

>  <Occurrence>
Mimosa sp.
Populus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82520

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C(OC)=C2OC(C3=CC(OC)=C(C(OC)=C3)OC)=C1OC

$$$$
C17H18O5
  cdxl220001092517452D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.2132    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 14 19  1  0        0
  2 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  4 17  1  0        0
  6 18  1  0        0
M  END
>  <Reference Substance (en)>
2',6'-Dihydroxy 4',4-dimethoxydihydrochalcone

>  <Product number>
82521

>  <CAS number>
35241-54-4

>  <Molecular formula>
C17H18O5

>  <Molecular weight>
302.33

>  <Synonyms>
Calomelanen

>  <Class>
Flavonoids

>  <Occurrence>
Ononis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82521

>  <SMILES>
OC1=CC(OC)=CC(O)=C1C(/C=C/C2=CC=CC=C2)=O

$$$$
C21H22O10
  cdxl220001092517452D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.8516   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -2.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -0.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -1.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    2.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 30 31  1  0        0
  8 20  1  0        0
 17 22  1  0        0
 16 24  1  0        0
  2 26  1  0        0
  4 28  1  0        0
 18 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  7 12  2  0        0
  3 13  1  0        0
  1 14  1  0        0
 11 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 11  1  0        0
M  END
>  <Reference Substance (en)>
5,7-Dihydroxy 3,3',4',5',6,8-hexamethoxyflavone

>  <Product number>
82522

>  <CAS number>
96887-18-2

>  <Molecular formula>
C21H22O10

>  <Molecular weight>
434.40

>  <Class>
Flavonoids

>  <Occurrence>
Veronica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82522

>  <SMILES>
OC1=CC(OC)=CC(O)=C1C(CCC2=CC=CC=C2)=O

$$$$
C16H14O4
  cdxl220001092517452D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.4988    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  2 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7 18  2  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  4 16  1  0        0
  6 17  1  0        0
M  END
>  <Reference Substance (en)>
2',6'-Dihydroxy 4'-methoxychalcone

>  <Product number>
82523

>  <CAS number>
18956-15-5

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Synonyms>
Pinostrobin chalcone

>  <Class>
Flavonoids

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82523

>  <SMILES>
OC(C=C1C2=CC(C3=C(O)C=C(O)C=C3O2)=O)=C(C=C1)OC

$$$$
C16H16O4
  cdxl220001092517452D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.4988    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  2 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7 18  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  4 16  1  0        0
  6 17  1  0        0
M  END
>  <Reference Substance (en)>
2',6'-Dihydroxy 4'-methoxydihydrochalcone

>  <Product number>
82524

>  <CAS number>
35241-55-5

>  <Molecular formula>
C16H16O4

>  <Molecular weight>
272.30

>  <Class>
Flavonoids

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82524

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C=C2OC(C5=CC(O)=C(C=C5)OC)=C1

$$$$
C16H12O6
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4967   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0687   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2113   -0.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -2.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    0.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 14 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 13 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
Diosmetin

>  <Product number>
82526

>  <CAS number>
520-34-3

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
Luteolin 4'-methyl ether; 4'-Methylluteolin; 3',5,7-Trihydroxy 4'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Dendranthema sp.
Galium sp.
Lippia sp.
Mentha sp.
Origanum sp.
Rosmarinus sp.
Salvia sp.
Scrophularia sp.
Tanacetum sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82526

>  <SMILES>
[H][C@]12[C@H](OC(/C=C/C3=CC=CC=C3)=O)[C@](O4)(C(C)C)C[C@@H](OC(CO)=O)[C@]4(C)[C@]1([H])CC[C@H]2C

$$$$
C28H32O15
  cdxl220001092517452D

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 42 43  1  0        0
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  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
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 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
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 36 39  1  1        0
 34 40  1  1        0
 32 31  1  6        0
 21 20  1  6        0
 33 41  1  1        0
M  END
>  <Reference Substance (en)>
Diosmin

>  <Product number>
82527

>  <CAS number>
520-27-4

>  <Molecular formula>
C28H32O15

>  <Molecular weight>
608.55

>  <Synonyms>
Barosmin; Buchu resin; Diosmetin 7-O-rhamnosylglucoside; Diosmetin 7-rutinoside; 3',5,7-Trihydroxy 4'-methoxyflavone 7-O-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Barosma sp.
Capsella sp.
Citrus sp.
Conium sp.
Daphne sp.
Dictamnus sp.
Mentha sp.
Rosmarinus sp.
Scrophularia sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82527

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(OC)=C1OC

$$$$
C26H34O6
  cdxl220001092517452D

 34 37  0  0  1  0  0  0  0  0999 V2000
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    1.0633    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  7  8  1  0        0
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  9 10  1  0        0
 10  6  1  0        0
  1 17  1  0        0
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 20 21  1  0        0
 20 22  2  0        0
 21 23  1  0        0
 12 24  1  0        0
 24 25  2  0        0
 24 26  1  0        0
 26 27  2  0        0
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 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 28  1  0        0
  5 34  1  0        0
  2 12  1  1        0
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  4 16  1  6        0
  1 15  1  6        0
  5 15  1  6        0
  7 14  1  6        0
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M  END
>  <Reference Substance (en)>
(-)-Englerin A

>  <Product number>
82530

>  <CAS number>
1094250-15-3

>  <Molecular formula>
C26H34O6

>  <Molecular weight>
442.55

>  <Class>
Isoprenoids

>  <Occurrence>
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82530

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)C[C@H](O)[C@]5(C)[C@]4([H])[C@H](C)C(C)=CC5)([H])C1(C)C

$$$$
C17H14O7
  cdxl220001092517452D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   -2.8616   -1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
  2 21  1  0        0
  1 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
 14 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
M  END
>  <Reference Substance (en)>
Eupalitin

>  <Product number>
82534

>  <CAS number>
29536-41-2

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Synonyms>
Betuletol; 3,4',5-Trihydroxy 6,7-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Boerhaavia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82534

>  <SMILES>
[H][C@]12CO[C@H](C3=CC=C(OCO4)C4=C3)[C@@]1([H])CO[C@H]2C5=CC=C(C(OC)=C5)OC

$$$$
C30H50O2
  cdxl220001092517452D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.5123   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0896   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3246   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5238    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 13 28  1  1        0
 14 29  1  6        0
 17 30  1  6        0
 18 31  1  1        0
 22 32  1  6        0
 21 33  1  0        0
 16 34  1  1        0
  3 35  1  0        0
  3 36  1  0        0
M  END
>  <Reference Substance (en)>
Faradiol

>  <Product number>
82536

>  <CAS number>
20554-95-4

>  <Molecular formula>
C30H50O2

>  <Molecular weight>
442.73

>  <Synonyms>
16beta-Hydroxypseudotaraxasterol

>  <Class>
Isoprenoids

>  <Occurrence>
Calendula sp.
Taraxacum sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82536

>  <SMILES>
OC(C=C1)=CC=C1C2CC(C3=C(O)C(C)=C(O)C(C)=C3O2)=O

$$$$
C21H22O6
  cdxl220001092517452D

 29 33  0  0  1  0  0  0  0  0999 V2000
   -1.1194   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -1.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2179   -0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    0.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9032   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2367   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8734   -1.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    0.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221   -1.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 28 29  1  0        0
 13 26  1  0        0
 14 28  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  1  9  1  6        0
  6 10  1  1        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  9 16  2  0        0
 16 17  1  0        0
 17 20  2  0        0
 19 18  2  0        0
 18  9  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 19  1  0        0
  5 24  1  6        0
  4 25  1  6        0
M  END
>  <Reference Substance (en)>
Fargesin

>  <Product number>
82537

>  <CAS number>
31008-19-2

>  <Molecular formula>
 C21H22O6

>  <Molecular weight>
370.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Dendranthema sp.
Magnolia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82537

>  <SMILES>
CC1(C)C([C@]2(C)CC[C@H]1C2)=O

$$$$
C17H16O5
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5013    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3600    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2173    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
  2 20  1  0        0
  1 21  1  0        0
  4 22  1  0        0
M  END
>  <Reference Substance (en)>
Farrerol

>  <Product number>
82539

>  <CAS number>
95403-16-0

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Synonyms>
4',5,7-Trihydroxy 6,8-dimethylflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Rhododendron sp.
Sterculia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82539

>  <SMILES>
OC1=CC=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C10H16O
  cdxl220001092517452D

 11 12  0  0  1  0  0  0  0  0999 V2000
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    0.5250    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  5  8  1  0        0
  3  9  1  1        0
  6  9  1  1        0
  4 10  2  0        0
  3 11  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Fenchone

>  <Product number>
82541

>  <CAS number>
7787-20-4

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Class>
Isoprenoids

>  <Occurrence>
Foeniculum sp.
Illicium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82541

>  <SMILES>
O=C1CC[C@]2([H])[C@@](CC[C@@]3([H])[C@@]2(C)CC[C@]4(C)[C@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)CC5)(C)[C@H]1C

$$$$
C15H10O6
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   -2.5032   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3653   -1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
  8 19  1  0        0
 14 20  1  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
Fisetin

>  <Product number>
82542

>  <CAS number>
528-48-3

>  <Molecular formula>
C15H10O6

>  <Molecular weight>
286.24

>  <Synonyms>
Cotinin; 5-Desoxyquercetin; Fiestin; Fietin; 3,3',4',7-Tetrahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Genista sp.
Gleditsia sp.
Harpagophytum sp.
Rhus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82542

>  <SMILES>
[H][C@]1([C@H](C2[C@]([C@@H](O)[C@@H]([C@]3([H])[C@@H]4O)OC)(O)[C@]4([H])[C@]5(C3)[H])OC)C5(C2N6CC)[C@@H](O)CC[C@]1(C6)COC

$$$$
C30H50O
  cdxl220001092517452D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -2.5041   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7902   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9322    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  2  0        0
  5 24  1  6        0
 10 25  1  6        0
 13 26  1  6        0
  3 27  1  1        0
  6 28  1  1        0
  9 29  1  1        0
 14 30  1  1        0
 17 31  1  1        0
 18 32  1  1        0
 21 33  1  0        0
 21 34  1  0        0
M  END
>  <Reference Substance (en)>
Friedelin

>  <Product number>
82543

>  <CAS number>
559-74-0

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.73

>  <Synonyms>
Friedelanone

>  <Class>
Isoprenoids

>  <Occurrence>
Argyreia sp.
Bridelia sp.
Calophyllum sp.
Cimicifuga sp.
Citrus sp.
Clerodendrum sp.
Inula sp.
Mallotus sp.
Phyllanthus sp.
Putranjiva sp.
Quercus sp.
Terminalia sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82543

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)=C(C4=CC(O)=C(O)C=C4)O5)=O)C5=C1

$$$$
C24H39NO7
  cdxl220001092517452D

 36 41  0  0  1  0  0  0  0  0999 V2000
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   -2.4058    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    2.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    0.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5241    2.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0        0
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 13 31  1  0        0
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 15 35  1  6        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  3  9  1  6        0
  2  7  1  0        0
  1  8  1  1        0
  7 10  1  0        0
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 11 12  1  0        0
  6 13  1  1        0
  6 14  1  0        0
 14 10  1  0        0
  1 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
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 20 21  1  0        0
 21 22  1  0        0
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 16  7  1  0        0
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 22 29  1  6        0
 18 30  1  1        0
M  END
>  <Reference Substance (en)>
Fuziline

>  <Product number>
82544

>  <CAS number>
80665-72-1

>  <Molecular formula>
C24H39NO7

>  <Molecular weight>
453.58

>  <Synonyms>
15alpha-Hydroxyneoline; Senbusine C

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.
Delphinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82544

>  <SMILES>
CC(O)(C)CCC1=C(O)C(O)=CC2=C1C(C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=O

$$$$
C28H24O16
  cdxl220001092517452D

 44 48  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 13  2  0        0
 12 10  2  0        0
 10  7  1  0        0
  7 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
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 20 21  2  0        0
 21 22  1  0        0
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 16 18  1  0        0
 14 24  2  0        0
 15 25  1  0        0
 21 26  1  0        0
 20 27  1  0        0
  9 28  1  0        0
  1 25  1  6        0
  5 29  1  6        0
 29 30  1  0        0
  4 31  1  6        0
  3 32  1  6        0
  2 33  1  1        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  2  0        0
 35 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
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 40 41  2  0        0
 41 35  1  0        0
 38 42  1  0        0
 39 43  1  0        0
 40 44  1  0        0
M  END
>  <Reference Substance (en)>
2''-Galloylhyperin

>  <Product number>
82545

>  <CAS number>
53209-27-1

>  <Molecular formula>
C28H24O16

>  <Molecular weight>
616.49

>  <Synonyms>
Hyperoside 2''-gallate; 3,3',4',5,7-Pentahydroxyflavone 3-beta-galactoside 2''-gallate; Quercetin 3-beta-galactoside 2''-gallate

>  <Class>
Flavonoids

>  <Occurrence>
Byrsonima sp.
Geranium sp.
Platycarya sp.
Pyrola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82545

>  <SMILES>
CC(O)(C)CCC(C1=C(C=C2O)OC3=CC(O)=C(CC=C(C)C)C(O)=C3C1=O)=C2OC

$$$$
C23H26O7
  cdxl220001092517452D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   -1.4758   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5318    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6706    0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 17 20  1  0        0
 13 21  1  0        0
 12 22  1  0        0
  8 23  2  0        0
  4 24  1  0        0
  1 25  1  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 27 29  1  0        0
  2 30  1  0        0
M  END
>  <Reference Substance (en)>
Garcinone C

>  <Product number>
82546

>  <CAS number>
76996-27-5

>  <Molecular formula>
C23H26O7

>  <Molecular weight>
414.46

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82546

>  <SMILES>
O=C1C(C(OC(C2=CC=C(C=C2)OC)=C1)=C3OC)=C(O)C(OC)=C3OC

$$$$
C24H28O7
  cdxl220001092517452D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    3.9285    1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5397   -1.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6182    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 13 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 17 20  1  0        0
 12 21  1  0        0
  8 22  2  0        0
  4 23  1  0        0
  1 24  1  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 26 28  1  0        0
  2 29  1  0        0
M  END
>  <Reference Substance (en)>
Garcinone D

>  <Product number>
82547

>  <CAS number>
107390-08-9

>  <Molecular formula>
C24H28O7

>  <Molecular weight>
428.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82547

>  <SMILES>
O=C(C1=CC=CC=C1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O2)OC

$$$$
C19H18O7
  cdxl220001092517452D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.1436   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7146   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7143   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7143   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8577    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4291    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5722    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  2 19  1  0        0
  6 21  1  0        0
 15 23  1  0        0
  1 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  4 10  1  0        0
 10 11  1  0        0
  8 11  2  0        0
 10 12  2  0        0
  9 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17  9  1  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Gardenin B

>  <Product number>
82548

>  <CAS number>
2798-20-1

>  <Molecular formula>
C19H18O7

>  <Molecular weight>
358.34

>  <Synonyms>
5-Demethyltangeretin; 5-Hydroxy 4',6,7,8-tetramethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Gardenia sp.
Ilex sp.
Mentha sp.
Ocimum sp.
Origanum sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82548

>  <SMILES>
N[C@@H](CCC(O)=O)C(O)=O

$$$$
C19H26O12
  cdxl220001092517452D

 31 33  0  0  1  0  0  0  0  0999 V2000
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   -3.5723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1433   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
  7 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  4  9  1  0        0
 10  9  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 14 16  1  6        0
 16 17  1  0        0
 18 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 12 24  1  6        0
 23 25  1  6        0
 22 26  1  1        0
 13 27  1  1        0
 11 28  1  1        0
 21 29  1  6        0
M  END
>  <Reference Substance (en)>
Gaultherin

>  <Product number>
82549

>  <CAS number>
490-67-5

>  <Molecular formula>
C19H26O12

>  <Molecular weight>
446.40

>  <Synonyms>
Methyl salicylate beta-primeveroside; Monotropitin; Monotropitoside

>  <Class>
Organic acids & Esters

>  <Occurrence>
Camellia sp.
Filipendula sp.
Gaultheria sp.
Monotropa sp.
Physalis sp.
Viola sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82549

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C(C=C4[C@]2(CC[C@](CC5)(C)[C@]4([H])C[C@@]5(C)C(O)=O)C)=O

$$$$
C5H9NO4
  cdxl220001092517452D

 10  9  0  0  1  0  0  0  0  0999 V2000
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    0.7140    1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1425    0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0        0
  5  7  1  0        0
  8  9  2  0        0
  8 10  1  0        0
  3  5  1  0        0
  1  8  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  6        0
M  END
>  <Reference Substance (en)>
L-Glutamic acid

>  <Product number>
82551

>  <CAS number>
56-86-0

>  <Molecular formula>
C5H9NO4

>  <Molecular weight>
147.13

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Urtica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82551

>  <SMILES>
OC1=CC(O)=C(C(C(OC)=C(C2=CC(OC)=C(O)C=C2)O3)=O)C3=C1OC

$$$$
C30H46O4
  cdxl220001092517452D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.5238   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5242    3.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 29 35  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
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  9 10  1  0        0
  9 12  1  0        0
 10 22  1  0        0
 21 11  2  0        0
 11 12  1  0        0
 10 13  1  1        0
  2 14  1  1        0
  3 15  1  0        0
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  6 17  1  6        0
 22 18  1  6        0
  9 19  1  6        0
 12 20  2  0        0
 21 22  1  0        0
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 22 23  1  0        0
 23 24  1  0        0
 24 26  1  0        0
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 28 29  1  0        0
 29 30  1  0        0
 26 31  1  1        0
 25 32  1  6        0
  5 33  1  1        0
 29 34  1  6        0
M  END
>  <Reference Substance (en)>
18alpha-Glycyrrhetinic acid

>  <Product number>
82552

>  <CAS number>
1449-05-4

>  <Molecular formula>
C30H46O4

>  <Molecular weight>
470.70

>  <Synonyms>
18alpha-Glycyrrhetic acid; 18-Isoglycyrrhetinic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82552

>  <SMILES>
OC1=C2C(C(C(OC)=C(C3=CC(O)=C(O)C=C3)O2)=O)=C(O)C=C1O

$$$$
C18H16O8
  cdxl220001092517452D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.8616    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4355   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5761    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1522    1.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  8 21  1  0        0
  4 23  1  0        0
 13 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Gossypetin 3,3',8-trimethylether

>  <Product number>
82553

>  <CAS number>
14965-08-3

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.32

>  <Synonyms>
4',5,7-Trihydroxy 3,3',8-trimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82553

>  <SMILES>
[H]C(C1=CC=C(O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O2)C=C1)=O

$$$$
C16H12O8
  cdxl220001092517452D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5060    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3607    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2204    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  8 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  4 17  1  0        0
  1 18  1  0        0
  3 19  1  0        0
  7 20  2  0        0
 13 21  1  0        0
 14 22  1  0        0
M  END
>  <Reference Substance (en)>
Gossypetin 3-methylether

>  <Product number>
82554

>  <CAS number>
86749-51-1

>  <Molecular formula>
C16H12O8

>  <Molecular weight>
332.27

>  <Synonyms>
3',4',5,7,8-Pentahydroxy 3-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82554

>  <SMILES>
O=C1[C@@]2(C)[C@]3([H])C[C@H](O)[C@@H](O)C(C)(C)C3=CC[C@@]2([H])[C@](C)(C[C@@H](O)[C@]4([H])C(C(CCC(C)(C)OC(C)=O)=O)(C)O)[C@]4(C)C1

$$$$
C13H16O7
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
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   -1.7890   -1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
 11  7  1  1        0
 11 12  1  0        0
 11 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 15 17  1  6        0
 16 18  1  6        0
 12 19  1  6        0
 14 20  1  1        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Helicid

>  <Product number>
82556

>  <CAS number>
80154-34-3

>  <Molecular formula>
C13H16O7

>  <Molecular weight>
284.27

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Helicia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82556

>  <SMILES>
OC1=CC=C(CCC(O)CC(CCC2=CC(OC)=C(O)C=C2)=O)C=C1OC

$$$$
C32H50O8
  cdxl220001092517452D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -4.3944   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Hemslecin A

>  <Product number>
82557

>  <CAS number>
58546-34-2

>  <Molecular formula>
C32H50O8

>  <Molecular weight>
562.75

>  <Synonyms>
25-Acetoxy 23,24-dihydrocucurbitacin F; 25-O-Acetyl 23,24-dihydrocucurbitacin F; Cucurbitacin IIa; Dihydrocucurbitacin F 25-O-acetate; Dihydrocucurbitacin Q1

>  <Class>
Isoprenoids

>  <Occurrence>
Hemsleya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82557

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC(OC)=C(C(O)=C4)OC

$$$$
C21H26O6
  cdxl220001092517452D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Hexahydrocurcumin

>  <Product number>
82559

>  <CAS number>
36062-05-2

>  <Molecular formula>
C21H26O6

>  <Molecular weight>
374.43

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82559

>  <SMILES>
O=C(C(C1=CC(OC)=C(C(OC)=C1)OC)=CO2)C(C2=CC3=C4OCO3)=C4OC

$$$$
C24H26O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Iridin

>  <Product number>
82562

>  <CAS number>
491-74-7

>  <Molecular formula>
C24H26O13

>  <Molecular weight>
522.46

>  <Synonyms>
Irigenin 7-glucoside; 3',5,7-Trihydroxy 4',5',6-trimethoxyisoflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Belamcanda sp.
Iris sp.
Juniperus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82562

>  <SMILES>
O=C1C=CC(C(OC)=CC2=C3C=CO2)=C3O1

$$$$
C20H18O8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Irisflorentin

>  <Product number>
82563

>  <CAS number>
41743-73-1

>  <Molecular formula>
C20H18O8

>  <Molecular weight>
386.36

>  <Class>
Flavonoids

>  <Occurrence>
Iris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82563

>  <SMILES>
O=C1[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3([H])[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O[C@](C=C)(C)C1

$$$$
C12H8O4
  cdxl220001092517452D

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    0.0541   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    1.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0        0
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  1 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
M  END
>  <Reference Substance (en)>
Isobergapten

>  <Product number>
82564

>  <CAS number>
482-48-4

>  <Molecular formula>
C12H8O4

>  <Molecular weight>
216.19

>  <Synonyms>
5-Methoxyangelicin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Heracleum sp.
Notopterygium sp.
Pastinaca sp.
Peucedanum sp.
Pimpinella sp.
Stellera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82564

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C4=CC(OC)=C(O)C=C4)O5)=O)C5=C1

$$$$
C22H34O7
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
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  2  3  1  0        0
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  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
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 12 16  1  0        0
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 12 18  1  1        0
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  8 20  1  1        0
  7 21  1  1        0
  9 22  1  6        0
  6 23  1  6        0
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  4 26  1  6        0
  5 27  1  1        0
 21 28  1  0        0
 28 29  2  0        0
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M  END
>  <Reference Substance (en)>
Isoforskolin

>  <Product number>
82566

>  <CAS number>
64657-21-2

>  <Molecular formula>
C22H34O7

>  <Molecular weight>
410.51

>  <Synonyms>
Coleonol B; Excolabdone C

>  <Class>
Isoprenoids

>  <Occurrence>
Coleus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82566

>  <SMILES>
OC1=CC(O)=C(C(CC(C2=CC=C(C=C2)OC)O3)=O)C3=C1

$$$$
C28H32O16
  cdxl220001092517452D

 45 49  0  0  1  0  0  0  0  0999 V2000
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  5  2  1  0        0
  6  7  1  0        0
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  2 17  1  0        0
  4 18  1  0        0
  9 19  1  0        0
  8 20  2  0        0
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 38 40  1  6        0
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 36 43  1  1        0
M  END
>  <Reference Substance (en)>
Isorhamnetin 3-neohesperidoside

>  <Product number>
82568

>  <CAS number>
55033-90-4

>  <Molecular formula>
C28H32O16

>  <Molecular weight>
624.55

>  <Synonyms>
Calendoflavoside; 3,4',5,7-Tetrahydroxy 3'-methoxyflavone 3-neohesperidoside

>  <Class>
Flavonoids

>  <Occurrence>
Typha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82568

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC(O[C@H](CO)[C@@H](C3=CC(OC)=C(O)C=C3)O4)=C4C=C2)O5)=O)C5=C1

$$$$
C16H14O5
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
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 15 16  2  0        0
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  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Isosakuranetin

>  <Product number>
82569

>  <CAS number>
26207-61-4

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Synonyms>
Citrifoliol; 5,7-Dihydroxy 4'-methoxyflavanone; 4'-Methylnaringenin; Naringenin 4'-methyl ether; Ponciretin

>  <Class>
Flavonoids

>  <Occurrence>
Monarda sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82569

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC(O[C@@H](CO)[C@H](C3=CC(OC)=C(O)C=C3)O4)=C4C=C2)O5)=O)C5=C1

$$$$
C25H22O10
  cdxl220001092517452D

 35 39  0  0  1  0  0  0  0  0999 V2000
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   -2.5093    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    2.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 17  1  0        0
 16 14  1  0        0
 14 15  2  0        0
 15 12  1  0        0
 16 17  2  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 22 23  2  0        0
 23  1  1  0        0
  1 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 22  1  0        0
 20 22  1  6        0
  2 27  1  0        0
  4 28  1  0        0
  9 29  1  1        0
 19 30  1  1        0
 30 31  1  0        0
 24 32  1  0        0
  8 33  2  0        0
 10 12  1  6        0
M  END
>  <Reference Substance (en)>
Isosilybin A

>  <Product number>
82570

>  <CAS number>
142796-21-2

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silybin b2

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82570

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(C=C2)OC)O3)=O)C3=C1

$$$$
C25H22O10
  cdxl220001092517452D

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   -3.9542   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2169    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6812   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 17  1  0        0
 16 14  1  0        0
 14 15  2  0        0
 15 12  1  0        0
 16 17  2  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 22 23  2  0        0
 23  1  1  0        0
  1 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 22  1  0        0
 20 22  1  1        0
  2 27  1  0        0
  4 28  1  0        0
  9 29  1  1        0
 19 30  1  6        0
 30 31  1  0        0
 24 32  1  0        0
  8 33  2  0        0
 10 12  1  6        0
M  END
>  <Reference Substance (en)>
Isosilybin B

>  <Product number>
82571

>  <CAS number>
142796-22-3

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silybin a2

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82571

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)[C@H](O)C[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@@H](O[C@@]7([H])C[C@H](O)[C@H](O[C@]8([H])O[C@H](C)[C@@H](O[C@@]9([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)[C@@H](OC
(C)=O)C8)[C@@H](C)O7)[C@@H](O)C6)C[C@@]5([H])CC[C@@]4([H])[C@@]3(O)CC2)=C1

$$$$
C16H12O6
  cdxl220001092517452D

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   -1.0764   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3657   -2.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0        0
 14 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  0        0
  7 20  2  0        0
M  END
>  <Reference Substance (en)>
Kaempferide

>  <Product number>
82572

>  <CAS number>
491-54-3

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
5,7-Dihydroxy 4'-methoxyflavonol; Kaempferol 4'-methyl ether; 4'-Methoxykaempferol; 4'-Methylkaempferol; 3,5,7-Trihydroxy 4'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Agrimonia sp.
Alpinia sp.
Arnica sp.
Eupatorium sp.
Geranium sp.
Gossypium sp.
Phyllanthus sp.
Rhamnus sp.
Scutellaria sp.
Silybum sp.
Tamarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82572

>  <SMILES>
CC1=NC(C)=C(C)N=C1C

$$$$
C49H76O20
  cdxl220001092517452D

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   -6.6407   -1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7844   -0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7844   -2.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3555   -3.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0699   -3.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -1.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122   -3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408   -3.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 30  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 30  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
  9 29  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 41 44  1  1        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 49 51  1  6        0
 48 52  1  6        0
 47 53  1  1        0
 45 54  1  6        0
 42 55  1  6        0
 40 56  1  1        0
 38 57  1  1        0
 35 58  1  6        0
 33 59  1  1        0
 31 60  1  6        0
 11 61  1  1        0
 52 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 62  1  0        0
 63 68  1  1        0
 64 69  1  6        0
 65 70  1  1        0
 66 71  1  6        0
 71 72  1  0        0
 62 73  1  1        0
 51 74  1  0        0
 74 75  1  0        0
 74 76  2  0        0
M  END
>  <Reference Substance (en)>
Lanatoside C 

>  <Product number>
82573

>  <CAS number>
17575-22-3

>  <Molecular formula>
C49H76O20

>  <Molecular weight>
985.13

>  <Synonyms>
Digilanide C; Digilanogen C; Isolanide; Lanatigen C

>  <Class>
Isoprenoids

>  <Occurrence>
Digitalis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82573

>  <SMILES>
[H][C@]12[C@@](C)(C3=C)CCCC(C)(C)[C@@]1([H])[C@H]3CC2

$$$$
C8H12N2
  cdxl220001092517452D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7177   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    0.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -0.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  5  8  1  0        0
  2  9  1  0        0
  1 10  1  0        0
M  END
>  <Reference Substance (en)>
Ligustrazine

>  <Product number>
82574

>  <CAS number>
1124-11-4

>  <Molecular formula>
C8H12N2

>  <Molecular weight>
136.20

>  <Synonyms>
Chuanxingzine; Tetramethylpyrazine; Tetrapyrazine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ephedra sp.
Ligusticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82574

>  <SMILES>
[H][C@]12C3=CC(OCO4)=C4C=C3CN(CC5)[C@]1([H])C5=C[C@H](O)[C@H]2O.Cl

$$$$
C15H24
  cdxl220001092517452D

 17 19  0  0  1  0  0  0  0  0999 V2000
   -1.3098    0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    1.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  7 11  1  6        0
  6 12  1  6        0
  2 13  1  0        0
  2 14  1  0        0
  5 15  1  0        0
  5 16  1  1        0
 16 10  1  1        0
 16 17  2  0        0
M  END
>  <Reference Substance (en)>
(+)-Longifolene

>  <Product number>
82581

>  <CAS number>
475-20-7

>  <Molecular formula>
C15H24

>  <Molecular weight>
204.36

>  <Synonyms>
Junipene; Kuromatsuene

>  <Class>
Isoprenoids

>  <Occurrence>
Pinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82581

>  <SMILES>
C[C@@H]1CCC(C(C)=CO2)=C2C1

$$$$
C16H18ClNO4
  cdxl220001092517452D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -0.7391   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -1.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -0.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.2907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0        0
  1  4  2  0        0
  3  2  2  0        0
  2 16  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5 12  1  0        0
  6 11  1  0        0
  6 10  1  0        0
 11  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  7  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
  6 20  1  1        0
 11 21  1  6        0
 10 22  1  6        0
  9 23  1  1        0
M  END
>  <Reference Substance (en)>
Lycorine hydrochloride

>  <Product number>
82582

>  <CAS number>
2188-68-3

>  <Molecular formula>
C16H17NO4 × HCl

>  <Molecular weight>
323.77

>  <Synonyms>
Amarylline hydrochloride; Narcissine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amaryllis sp.
Boophone sp.
Calostemma sp.
Chlidanthus sp.
Clivia sp.
Crinum sp.
Galanthus sp.
Hippeastrum sp.
Hymenocallis sp.
Leucojum sp.
Lycoris sp.
Narcissus sp.
Nerine sp.
Pancratium sp.
Proiphys
 sp.
Sternbergia sp.
Ungernia sp.
Urginea sp.
Zephyranthes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82582

>  <SMILES>
N[C@@H](CCSC)C(O)=O

$$$$
C10H14O
  cdxl220001092517452D

 11 12  0  0  1  0  0  0  0  0999 V2000
   -0.9891    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  1 10  1  1        0
  7 11  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Menthofuran

>  <Product number>
82584

>  <CAS number>
17957-94-7

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82584

>  <SMILES>
O=C(OC1=C2C(C(OC3=C24)=O)=CC(O)=C1O)C4=CC(O)=C3OC

$$$$
C5H11NO2S
  cdxl220001092517452D

  9  8  0  0  1  0  0  0  0  0999 V2000
   -0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0        0
  7  9  1  0        0
  1  7  1  0        0
  1  2  1  0        0
  1  3  1  1        0
  2  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
M  END
>  <Reference Substance (en)>
L-Methionine

>  <Product number>
82585

>  <CAS number>
63-68-3

>  <Molecular formula>
C5H11NO2S

>  <Molecular weight>
149.21

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Allium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82585

>  <SMILES>
O=C(OC1=C2C(C(OC3=C24)=O)=CC(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)=C1OC)C4=CC(O)=C3OC

$$$$
C15H8O8
  cdxl220001092517452D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.1446   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 13 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  7  1  1  0        0
  8  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6 12  1  0        0
  7  8  2  0        0
  7 10  1  0        0
  8 11  1  0        0
 16  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  2  0        0
  5 18  2  0        0
  2 19  1  0        0
  1 20  1  0        0
 14 21  1  0        0
M  END
>  <Reference Substance (en)>
3-Methyl ellagic acid

>  <Product number>
82590

>  <CAS number>
51768-38-8

>  <Molecular formula>
C15H8O8

>  <Molecular weight>
316.22

>  <Class>
Organic acids & Esters

>  <Occurrence>
Lagerstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82590

>  <SMILES>
OC1=C(O)C=C(C(OC)=O)C=C1O

$$$$
C21H18O12
  cdxl220001092517452D

 33 37  0  0  1  0  0  0  0  0999 V2000
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   -1.2501    1.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7205   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0        0
  1 30  1  0        0
 13 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  7  1  1  0        0
  8  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6 12  1  0        0
  7  8  2  0        0
  7 10  1  0        0
  8 11  1  0        0
 16  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  2  0        0
  5 18  2  0        0
  2 19  1  0        0
 14 20  1  0        0
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 26 27  1  6        0
 24 28  1  6        0
 25 29  1  1        0
M  END
>  <Reference Substance (en)>
3,3'-Di-O-methylellagic acid 4'-xylopyranoside

>  <Product number>
82591

>  <CAS number>
62218-23-9

>  <Molecular formula>
C21H18O12

>  <Molecular weight>
462.37

>  <Class>
Tannins

>  <Occurrence>
Euphorbia sp.
Apananthe sp.
Anisophyllea sp.
Potentilla sp.
Acacia sp.
Miconia sp.
Terminalia sp.
Diplopanax sp.
Kirkia sp.
Platycarya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82591

>  <SMILES>
O=C1C2=C(O)C=C(C(OC)=C2OC(C3=CC=CC=C3)=C1)OC

$$$$
C8H8O5
  cdxl220001092517452D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.2082    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8581    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -1.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
 10 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
  4  9  1  0        0
  6 10  1  0        0
 10 11  2  0        0
M  END
>  <Reference Substance (en)>
Methyl gallate

>  <Product number>
82592

>  <CAS number>
99-24-1 

>  <Molecular formula>
C8H8O5

>  <Molecular weight>
184.15

>  <Synonyms>
Gallic acid methyl ester; Methyl 3,4,5-trihydroxybenzoate; 3,4,5-Trihydroxybenzoic acid methyl ester

>  <Class>
Organic acids & Esters

>  <Occurrence>
Mangifera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82592

>  <SMILES>
CC1(C)[C@@H](O[C@]2([H])O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]4([H])C1=CC[C@]5([H])[C@@]4(C)[C@H](O)C[C@@]6(C)[C@@]5(C)CC[C@]6([H])[C@H](C)CC[C@H](C(C)(C)
O)O[C@H]7[C@H](O[C@]8([H])[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O8)[C@@H](O)[C@H](O)[C@@H](CO)O7

$$$$
C17H14O5
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   -0.3653   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3539    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5025    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5015    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
  4 19  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
7-O-Methylwogonin

>  <Product number>
82598

>  <CAS number>
3570-62-5

>  <Molecular formula>
C17H14O5

>  <Molecular weight>
298.30

>  <Synonyms>
7,8-Dimethoxynorwogonin; 5-Hydroxy 7,8-dimethoxyflavone; Moslosooflavone; Wogonin 7-methyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82598

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=C(O)C=C(O)C=C2)O3)=O)C3=C1

$$$$
C54H92O24
  cdxl220001092517452D

 83 90  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Mogroside IV

>  <Product number>
82599

>  <CAS number>
89590-95-4 

>  <Molecular formula>
C54H92O24

>  <Molecular weight>
1125.31

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82599

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(OC)=O)[C@]1(CC(O)O[C@H]2C)[H]

$$$$
C15H10O7
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
  3 20  1  0        0
 13 21  1  0        0
 15 22  1  0        0
M  END
>  <Reference Substance (en)>
Morin

>  <Product number>
82601

>  <CAS number>
480-16-0

>  <Molecular formula>
C15H10O7

>  <Molecular weight>
302.24

>  <Synonyms>
2'-Hydroxypelargidenolon 1522; 2',3,4',5,7-Pentahydroxyflavone; 2',4',5,7-Tetrahydroxyflavonol

>  <Class>
Flavonoids

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82601

>  <SMILES>
[H][C@@]12C(C3=CC(OCO4)=C4C(O)=C3C(N2)=O)=C[C@H](O)[C@@H](O)[C@H]1O

$$$$
C17H26O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
7alpha,beta-Morroniside

>  <Product number>
82602

>  <CAS number>
-

>  <Molecular formula>
C17H26O11

>  <Molecular weight>
406.39

>  <Class>
Isoprenoids

>  <Occurrence>
Cornus sp.
Sambucus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82602

>  <SMILES>
O=C1C2=C(O)C=C(C=C2OC(C3=CC=C(C=C3)OC)C1)OC

$$$$
C14H13NO7
  cdxl220001092517452D

 23 26  0  0  1  0  0  0  0  0999 V2000
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 13  1  1  0        0
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  3  6  1  0        0
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  5 12  1  0        0
  6 11  1  0        0
  6 10  2  0        0
 11  7  1  0        0
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  1 20  1  0        0
  5 21  2  0        0
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  7 23  1  1        0
M  END
>  <Reference Substance (en)>
Narciclasine

>  <Product number>
82604

>  <CAS number>
29477-83-6

>  <Molecular formula>
C14H13NO7

>  <Molecular weight>
307.26

>  <Synonyms>
Lycoricidinol

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Galanthus sp.
Narcissus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82604

>  <SMILES>
O=C1C=CC2=CC3=C(O[C@@H](C(C)(C)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C3)C=C2O1

$$$$
C17H16O5
  cdxl220001092517452D

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  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Naringenin 4',7-dimethylether

>  <Product number>
82605

>  <CAS number>
102101-05-3

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Synonyms>
5-Hydroxy 4',7-dimethoxyflavanone; Sakuranetin 4'-methyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Arnica sp.
Artemisia sp.
Eupatorium sp.
Euphorbia sp.
Piper sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82605

>  <SMILES>
O[C@H](C1)C[C@@H](O[C@]2([H])O[C@H](C)[C@H](O)[C@H](O[C@]3([H])OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@]5(C)C1=CC[C@]6([H])[C@]5([H])CC[C@@]7(C)[C@@]6([H])
C[C@@](O8)([H])[C@]7([H])[C@H](C)[C@]98CC[C@@H](C)CO9

$$$$
C20H24O9
  cdxl220001092517452D

 29 32  0  0  1  0  0  0  0  0999 V2000
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  1  9  2  0        0
  8  2  2  0        0
  2  4  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  3  1  0        0
  8  9  1  0        0
  8 13  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
  6 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 21 25  1  1        0
 19 26  1  1        0
 20 27  1  6        0
 22 28  1  6        0
 26 29  1  0        0
 23 16  1  1        0
M  END
>  <Reference Substance (en)>
Nodakenin

>  <Product number>
82608

>  <CAS number>
495-31-8

>  <Molecular formula>
C20H24O9

>  <Molecular weight>
408.41

>  <Synonyms>
(+)-Marmesinin; Nodakenetin beta-D-glucopyranoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82608

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC=CC=C2)O3)=O)C3=C1)OC

$$$$
C44H70O16
  cdxl220001092517452D

 68 76  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Ophiopogonin D

>  <Product number>
82614

>  <CAS number>
945619-74-9

>  <Molecular formula>
C44H70O16

>  <Molecular weight>
855.03

>  <Synonyms>
Deacetylophiopogonin C

>  <Class>
Isoprenoids

>  <Occurrence>
Ophiopogon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82614

>  <SMILES>
COC1=C(C=C(C=CN=C2CC3=CC=C(C(OC)=C3)OC)C2=C1)OC.Cl

$$$$
C16H12O5
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Oroxylin A

>  <Product number>
82615

>  <CAS number>
480-11-5

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Baicalein 6-methyl ether; 5,7-Dihydroxy 6-methoxyflavone; 6-Methoxybaicalein

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82615

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC=C(C=C2)OC)O3)=O)C3=C1)OC

$$$$
C20H22ClNO4
  cdxl220001092517453D

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   -0.3823   -1.2750    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    0.0284   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    0.0000   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -1.3328   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -1.3618   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.0574   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    1.2790   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3015   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870    1.4555    0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078    1.4894   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -1.1443    0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2661   -2.4435    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -0.0838   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661    1.2212   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    2.5863   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    3.9156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.0568   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  1 18  1  0        0
  2 20  1  0        0
 15 22  1  0        0
 16 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
M  END
>  <Reference Substance (en)>
Papaverine hydrochloride

>  <Product number>
82620

>  <CAS number>
61-25-6

>  <Molecular formula>
C20H21NO4 × HCl

>  <Molecular weight>
375.85

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Papaver sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82620

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(C=C2)OC)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C1OC

$$$$
C17H14O6
  cdxl220001092517452D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5014   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 14 20  1  0        0
  2 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Pectolinarigenin

>  <Product number>
82621

>  <CAS number>
520-12-7

>  <Molecular formula>
C17H14O6

>  <Molecular weight>
314.30

>  <Synonyms>
5,7-Dihydroxy 4',6-dimethoxyflavone; 4',6-Dimethoxyscutellarein; Hortensin; 6-Methoxyacacetin; 6-Methoxyapigenin 4'-methyl ether; 6-Methoxykaempferide; 6-Methoxy 4'-methylapigenin; 4'-Methylcapillaris
in; Pectolarigenin; Scutellarein 4',6-dimethyl ether 

>  <Class>
Flavonoids

>  <Occurrence>
Cirsium sp.
Eupatorium sp.
Linaria sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82621

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@@H](O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@H](C6)OC)C[C@@]5(O)CC[C@@]4([H])[C@@]3(O)CC2)=C1

$$$$
C29H34O15
  cdxl220001092517452D

 44 48  0  0  1  0  0  0  0  0999 V2000
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    4.2860    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0        0
 43 44  1  0        0
 14 41  1  0        0
  2 43  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 35 38  1  1        0
 33 39  1  1        0
 31 30  1  6        0
 20 17  1  6        0
 32 40  1  1        0
M  END
>  <Reference Substance (en)>
Pectolinarin

>  <Product number>
82622

>  <CAS number>
28978-02-1

>  <Molecular formula>
C29H34O15

>  <Molecular weight>
622.58

>  <Synonyms>
5,7-Dihydroxy 4',6-dimethoxyflavone 7-rutinoside; Pectolinarigenin 7-rutinoside; Pectolinaroside

>  <Class>
Flavonoids

>  <Occurrence>
Cirsium sp.
Linaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82622

>  <SMILES>
O=C(CCC1=CC=C(O)C=C1)C2=C(O)C=C(O)C=C2O

$$$$
C36H56O13
  cdxl220001092517452D

 53 59  0  0  1  0  0  0  0  0999 V2000
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 52 53  1  0        0
 35 52  1  6        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 30  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 30  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
  9 29  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 41 44  1  1        0
 42 45  1  6        0
 40 46  1  6        0
 38 47  1  1        0
 33 48  1  1        0
 31 49  1  6        0
 39 50  1  1        0
 45 51  1  0        0
M  END
>  <Reference Substance (en)>
Periplocin

>  <Product number>
82623

>  <CAS number>
13137-64-9

>  <Molecular formula>
C36H56O13

>  <Molecular weight>
696.82

>  <Synonyms>
Periplocoside

>  <Class>
Isoprenoids

>  <Occurrence>
Periploca sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82623

>  <SMILES>
O=C1C=C(C)CCC1C(C)C

$$$$
C15H14O5
  cdxl220001092517452D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8574   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  7 11  2  0        0
  2 12  1  0        0
  4 13  1  0        0
  6 14  1  0        0
 10 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 10  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Phloretin

>  <Product number>
82624

>  <CAS number>
60-82-2

>  <Molecular formula>
C15H14O5

>  <Molecular weight>
274.27

>  <Synonyms>
Dihydronaringenin; Floretin; Naringenin dihydrochalcone; Phloretol

>  <Class>
Flavonoids

>  <Occurrence>
Malus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82624

>  <SMILES>
OC1=C(C(C[C@@H](C2=CC=C(C=C2)OC)O3)=O)C3=CC(O[C@H]4[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C10H16O
  cdxl220001092517452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.6223    0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  5  8  1  0        0
  8  9  1  0        0
  8 10  1  0        0
  2 11  1  0        0
M  END
>  <Reference Substance (en)>
Piperitone

>  <Product number>
82627

>  <CAS number>
89-81-6

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Synonyms>
3-Carvomenthenone; p-Menth 1-ene 3-one

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82627

>  <SMILES>
[H][C@]1(C(COC([C@](C)(O)[C@](C)(O)[C@@H](C)C(O2)=O)=O)=CC3)[N+]3([O-])CC[C@]12[H]

$$$$
C28H34O14
  cdxl220001092517452D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -0.3443   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -3.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9486    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2341    0.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3772    2.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 14 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  6        0
 31 38  1  6        0
 35 39  1  6        0
 36 40  1  6        0
 34 41  1  1        0
 20 17  1  6        0
M  END
>  <Reference Substance (en)>
Poncirin

>  <Product number>
82628

>  <CAS number>
14941-08-3

>  <Molecular formula>
C28H34O14

>  <Molecular weight>
594.57

>  <Synonyms>
5,7-Dihydroxy 4'-methoxyflavanone 7-neohesperidoside; Isosakuranetin 7-neohesperidoside; 4'-O-Methylnaringin; Poncerin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82628

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(CO)C2=O)=C\C)=O)[H]

$$$$
C16H23NO7
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.0845   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.0144    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1634    0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2595   -0.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6130    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7334   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -1.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7345   -0.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  1        0
 11 12  1  0        0
 11 13  1  0        0
 12 14  1  0        0
 13 15  1  0        0
 15 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 16  6  1  0        0
 18  5  1  0        0
 17 19  2  0        0
 14 20  1  1        0
 12 21  1  1        0
 12 22  1  6        0
 11 23  1  1        0
 11 24  1  6        0
 13 25  2  0        0
  2 26  1  0        0
M  CHG  2   2   1  26  -1
M  END
>  <Reference Substance (en)>
Monocrotaline N-oxide

>  <Product number>
82629

>  <CAS number>
35337-98-5

>  <Molecular formula>
C16H23NO7

>  <Molecular weight>
341.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82629

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(C)C2=O)=C\C)=O)[H]

$$$$
C18H25NO7
  cdxl220001092517452D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.5895    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6679   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3330   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -1.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    1.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    1.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    1.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.1081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  0        0
 15 23  1  1        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 22 27  1  0        0
  2 28  1  0        0
M  CHG  2   2   1  28  -1
M  END
>  <Reference Substance (en)>
Retrorsine N-oxide

>  <Product number>
82630

>  <CAS number>
15503-86-3

>  <Molecular formula>
C18H25NO7

>  <Molecular weight>
367.40

>  <Synonyms>
Isatidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82630

>  <SMILES>
[H][C@]1(C(COC([C@]2(C)O)=O)=CC3)[N+]3([O-])CC[C@]1(OC(/C(CC2=C)=C\C)=O)[H]

$$$$
C18H25NO6
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.5894    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.2656    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -1.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -0.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    0.2645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  1  1        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
  2 27  1  0        0
M  CHG  2   2   1  27  -1
M  END
>  <Reference Substance (en)>
Senecionine N-oxide

>  <Product number>
82631

>  <CAS number>
13268-67-2

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Caltha sp.
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82631

>  <SMILES>
CC1=CC[C@@]2(C(O[C@@](/C=C/C=C(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O)\C)(C)[C@@H]4CC2)=O)[C@]4(OC(C)=O)CC1

$$$$
C18H23NO6
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.5901    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    0.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6719   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -1.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -0.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    1.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.2810    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  2  0        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
  2 27  1  0        0
M  CHG  2   2   1  27  -1
M  END
>  <Reference Substance (en)>
Seneciphylline N-oxide

>  <Product number>
82632

>  <CAS number>
38710-26-8

>  <Molecular formula>
C18H23NO6

>  <Molecular weight>
349.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82632

>  <SMILES>
O=C(C1=CC[C@@]2(C(O[C@@](/C=C/C=C(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O)\C)(C)[C@@]4(CC2)[H])=O)[C@]4(OC(C)=O)CC1)OC

$$$$
C28H38O11
  cdxl220001092517452D

 39 42  0  0  1  0  0  0  0  0999 V2000
    4.1424    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    1.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -0.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -0.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239    1.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  6  4  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 12  1  0        0
  6 13  1  1        0
 11 14  1  1        0
  7 15  1  1        0
 14 15  1  0        0
  8 16  2  0        0
 10 17  1  0        0
 10 18  1  6        0
 17 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 13 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 21 26  1  0        0
 26 27  1  0        0
 26 28  2  0        0
 29 27  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 33 35  1  6        0
 31 36  1  6        0
 32 37  1  1        0
 30 38  1  1        0
 35 39  1  0        0
M  END
>  <Reference Substance (en)>
Pseudolaric acid A-glucopyranoside

>  <Product number>
82633

>  <CAS number>
98891-44-2

>  <Molecular formula>
C28H38O11

>  <Molecular weight>
550.60

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82633

>  <SMILES>
O=C(C1=CC[C@@]2(C(O[C@@](/C=C/C=C(C)/C(O)=O)(C)[C@@H]3CC2)=O)[C@]3(O)CC1)OC

$$$$
C29H38O13
  cdxl220001092517452D

 43 46  0  0  1  0  0  0  0  0999 V2000
    3.7724    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    1.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8913    1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2258   -0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   -0.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    0.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056    1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -2.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 12 42  1  0        0
  7  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  6  4  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 12  1  0        0
 12 13  2  0        0
  6 14  1  1        0
 11 15  1  0        0
 11 16  1  1        0
  7 17  1  1        0
 16 17  1  0        0
  8 18  2  0        0
 10 19  1  0        0
 10 20  1  6        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 14 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
 23 28  1  0        0
 28 29  1  0        0
 30 29  1  6        0
 28 31  2  0        0
 30 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 30  1  0        0
 35 37  1  6        0
 33 38  1  6        0
 34 39  1  1        0
 32 40  1  1        0
 37 41  1  0        0
M  END
>  <Reference Substance (en)>
Pseudolaric acid B-glucopyranoside

>  <Product number>
82634

>  <CAS number>
98891-41-9

>  <Molecular formula>
C29H38O13

>  <Molecular weight>
594.61

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82634

>  <SMILES>
OC1=CC=C2C(OC3=C2C(OC4=CC(O)=C(CC=C(C)C)C=C34)=O)=C1

$$$$
C21H26O7
  cdxl220001092517452D

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.0906    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8189    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -0.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2046    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  2  0        0
 26 28  1  0        0
 12 24  1  0        0
 22 26  1  0        0
  7  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  6  4  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 12  1  0        0
 12 13  2  0        0
  6 14  1  1        0
 11 15  1  1        0
  7 16  1  1        0
 15 16  1  0        0
  8 17  2  0        0
 10 18  1  0        0
 10 19  1  6        0
 18 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
M  END
>  <Reference Substance (en)>
Pseudolaric acid C

>  <Product number>
82635

>  <CAS number>
82601-41-0

>  <Molecular formula>
C21H26O7

>  <Molecular weight>
390.43

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82635

>  <SMILES>
CC1=C(O)C(COC)=C(CO)C=N1.Cl

$$$$
C20H16O5
  cdxl220001092517452D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.7453   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2868   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    1.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -1.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  9  1  0        0
  8  5  1  0        0
  8  9  2  0        0
  8 11  1  0        0
  9 13  1  0        0
 12 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 12 17  2  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
  2 18  1  0        0
 11 19  2  0        0
 16 20  1  0        0
 15 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 23 25  1  0        0
M  END
>  <Reference Substance (en)>
Psoralidin

>  <Product number>
82636

>  <CAS number>
18642-23-4

>  <Molecular formula>
C20H16O5

>  <Molecular weight>
336.34

>  <Class>
Phenylpropanes

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82636

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC(O)=C(O)C=C4)=C1O

$$$$
C9H14ClNO3
  cdxl220001092517452D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.4543    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4423    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6154    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -0.2439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
  9 12  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  2  0        0
  5  7  1  0        0
  4  8  1  0        0
  3  9  1  0        0
  2 10  1  0        0
 10 11  1  0        0
M  END
>  <Reference Substance (en)>
Ginkgotoxin hydrochloride

>  <Product number>
82638

>  <CAS number>
3131-27-9

>  <Molecular formula>
C9H13NO3 × HCl

>  <Molecular weight>
219.67

>  <Synonyms>
4-Methoxypyridoxine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82638

>  <SMILES>
O=C1C2=C(O)C=C(C=C2OC(C3=CC(OC)=C(C=C3)OC)=C1OC)OC

$$$$
C21H20O12
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -1.0756    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3619   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23  5  1  6        0
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 27 29  1  6        0
 25 30  1  6        0
 26 31  1  1        0
 24 32  1  1        0
 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 7-glucoside

>  <Product number>
82640

>  <CAS number>
491-50-9

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone 7-glucoside; Quercimeritrin; Quercimeritroside; Quercimetrin

>  <Class>
Flavonoids

>  <Occurrence>
Chrysanthemum sp.
Dendranthema sp.
Gossypium sp.
Tanacetum sp.
Ulex sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82640

>  <SMILES>
O=C([C@H]1[C@@]2([H])C[C@]3([H])C4=C(CCN3C[C@@]2([H])C[C@@H](OC(C5=CC(OC)=C(C(OC)=C5)OC)=O)[C@@H]1OC)C6=CC=C(C=C6N4)OC)OC

$$$$
C19H18O7
  cdxl220001092517452D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.5046   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2192    0.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2220    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 3,3',4',7-tetramethylether

>  <Product number>
82641

>  <CAS number>
1245-15-4

>  <Molecular formula>
C19H18O7

>  <Molecular weight>
358.35

>  <Synonyms>
5-Hydroxy 3,3',4',7-tetramethoxyflavone; Retusin; 3,3',4',7-Tetramethylquercetin

>  <Class>
Flavonoids

>  <Occurrence>
Crotalaria sp.
Geranium sp.
Pterocarpus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82641

>  <SMILES>
OC1=CC(O)=CC=C1

$$$$
C33H40N2O9
  cdxl220001092517452D

 47 52  0  0  1  0  0  0  0  0999 V2000
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 38 39  1  0        0
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 29 38  1  0        0
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 31 42  1  0        0
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 22 46  1  0        0
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  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  9  1  0        0
  8  5  1  0        0
  8  9  2  0        0
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  9 13  1  0        0
 12 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
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 14 17  1  0        0
 16 15  1  0        0
 16 17  1  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 18 22  1  1        0
 22 23  2  0        0
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 24 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
 26 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 26  1  0        0
 16 33  1  6        0
 17 34  1  6        0
 13 35  1  1        0
M  END
>  <Reference Substance (en)>
Reserpine

>  <Product number>
82642

>  <CAS number>
50-55-5

>  <Molecular formula>
C33H40N2O9

>  <Molecular weight>
608.69

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Alstonia sp.
Catharanthus sp.
Ochrosia sp.
Rauvolfia sp.
Vinca sp.
Voacanga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82642

>  <SMILES>
O=C1C2=C(O)C=C(C=C2OC(C3=CC(O)=C(O)C=C3)=C1O)OC

$$$$
C6H6O2
  cdxl220001092517452D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0024    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7362   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  6  8  1  0        0
M  END
>  <Reference Substance (en)>
Resorcinol

>  <Product number>
82643

>  <CAS number>
108-46-3

>  <Molecular formula>
C6H6O2

>  <Molecular weight>
110.11

>  <Synonyms>
1,3-Dihydroxybenzene; 3-Hydroxyphenol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Allium sp.
Artemisia sp.
Ononis sp.
Sanguisorba sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82643

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)=C1O

$$$$
C16H12O7
  cdxl220001092517452D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   -2.8611    0.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0        0
  1 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  8 18  1  0        0
 14 19  1  0        0
 13 20  1  0        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
Rhamnetin

>  <Product number>
82644

>  <CAS number>
90-19-7

>  <Molecular formula>
C16H12O7

>  <Molecular weight>
316.27

>  <Synonyms>
7-Methoxyquercetin; 7-Methylquercetin; Quercetin 7-methyl ether; beta-Rhamnocitrin; 3,3',4',5-Tetrahydroxy 7-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Anthyllis sp.
Erysimum sp.
Euphorbia sp.
Tamarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82644

>  <SMILES>
CC(CC1=CC2=C3OCO2)C(C)CC4=CC5=C(OCO5)C(OC)=C4C1=C3OC

$$$$
C15H10O7
  cdxl220001092517452D

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    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  7 12  2  0        0
  8 13  1  0        0
  1 14  1  0        0
 11 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 11  1  0        0
 18 20  1  0        0
 17 21  1  0        0
 16 22  1  0        0
M  END
>  <Reference Substance (en)>
Robinetin

>  <Product number>
82645

>  <CAS number>
490-31-3

>  <Molecular formula>
C15H10O7

>  <Molecular weight>
302.24

>  <Synonyms>
Norkanugin; 3,3',4',5',7-Pentahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Gleditsia sp.
Robinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82645

>  <SMILES>
O=C1C=CC2=CC(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O1

$$$$
C22H24O6
  cdxl220001092517452D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  7  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  8  2  0        0
  1 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16  2  2  0        0
  5 17  1  0        0
  4 18  1  0        0
 14 19  1  0        0
 19 20  1  0        0
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 21 15  1  0        0
 10 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 11  1  0        0
M  END
>  <Reference Substance (en)>
Schizandrin C

>  <Product number>
82647

>  <CAS number>
61301-33-5

>  <Molecular formula>
C22H24O6

>  <Molecular weight>
384.42

>  <Synonyms>
Schisandrin C; Wuweizisu C

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82647

>  <SMILES>
O[C@@H]1[C@H](O)[C@@]([C@]2([H])CC[C@@]3(C)C4=C(C(CCl)C[C@]3([H])[C@@]2(C)C1)[C@]5([H])CC(C)(C)CC[C@@]5(CC4)C(O)=O)(C)C(O)=O

$$$$
C16H18O9
  cdxl220001092517452D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -0.0029    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8548   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  2 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  1 12  1  0        0
 13 14  1  0        0
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 15 20  1  6        0
 14 21  1  1        0
 16 22  1  1        0
 19 23  1  0        0
 13 12  1  6        0
M  END
>  <Reference Substance (en)>
Scopolin

>  <Product number>
82649

>  <CAS number>
531-44-2

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
7-Hydroxy 6-methoxycoumarin 7-glucoside; Scopoletin 7-glucoside; Scopoloside

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Hedera sp.
Hydrophyllum sp.
Mentzelia sp.
Scopolia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82649

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@@]1([C@H](O)C[C@@]3(O)C)[H])OC

$$$$
C30H45ClO6
  cdxl220001092517452D

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  5 30  1  6        0
  1 31  1  0        0
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M  END
>  <Reference Substance (en)>
Senegenin

>  <Product number>
82650

>  <CAS number>
2469-34-3 

>  <Molecular formula>
C30H45O6Cl

>  <Molecular weight>
537.14

>  <Class>
Isoprenoids

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82650

>  <SMILES>
CC1(C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]3([H])C1=CC[C@]4([H])[C@@]3(C)[C@H](O)C[C@@]5(C)[C@@]4(C)CC[C@]5([H])[C@H](C)CC[C@H](C(C)(C)O)O[C@H]6[C@H](O[C@]7([H])O[C@H](CO)[C@@H](
O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)O6

$$$$
C17H26O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Shanzhiside methyl ester

>  <Product number>
82651

>  <CAS number>
64421-28-9

>  <Molecular formula>
C17H26O11

>  <Molecular weight>
406.39

>  <Class>
Isoprenoids

>  <Occurrence>
Lamium sp.
Lippia sp.
Phlomis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82651

>  <SMILES>
OC1=CC=C([C@H]2OC(C=C([C@H](OC3=C4C(O)=CC(O)=C3)[C@@H](O)C4=O)C=C5)=C5O[C@@H]2CO)C=C1OC

$$$$
C54H92O24
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Siamenoside I

>  <Product number>
82652

>  <CAS number>
126105-12-2

>  <Molecular formula>
C54H92O24

>  <Molecular weight>
1125.31

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82652

>  <SMILES>
OC1=CC=C([C@@H]2OC(C=C([C@H](OC3=C4C(O)=CC(O)=C3)[C@@H](O)C4=O)C=C5)=C5O[C@H]2CO)C=C1OC

$$$$
C25H22O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Silybin A

>  <Product number>
82653

>  <CAS number>
22888-70-6

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silybin b1; Silybum substance E6; Silymarin I

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82653

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@H](C)/C=C/[C@H](C(C)C)CC)[H]

$$$$
C25H22O10
  cdxl220001092517452D

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    3.5543    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7164   -0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -1.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  3 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  1  0        0
  7  5  1  1        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  1  0        0
 17 20  1  0        0
 18 19  1  0        0
 19 22  1  0        0
 21 20  1  0        0
 14 17  1  1        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
  2 27  1  0        0
 10 28  1  6        0
 28 29  1  0        0
 18 30  1  6        0
 19 31  2  0        0
 23 32  1  0        0
 25 33  1  0        0
M  END
>  <Reference Substance (en)>
Silybin B

>  <Product number>
82654

>  <CAS number>
142797-34-0

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silybin a1

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82654

>  <SMILES>
OC1=C(C=C(C=C1OC)C(O)=O)OC

$$$$
C29H48O
  cdxl220001092517452D

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  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  5 16  1  1        0
  9 17  1  6        0
 10 18  1  1        0
 14 19  1  6        0
 13 20  1  1        0
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 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
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 32 33  1  0        0
 32 34  1  0        0
M  END
>  <Reference Substance (en)>
Stigmasterol

>  <Product number>
82658

>  <CAS number>
83-48-7

>  <Molecular formula>
C29H48O

>  <Molecular weight>
412.70

>  <Synonyms>
Stigmasta 5,22-diene 3beta-ol; Stigmasterin

>  <Class>
Isoprenoids

>  <Occurrence>
Ruscus sp.
Serenoa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82658

>  <SMILES>
OC1=CC=C(CCC(CC(CCC2=CC(OC)=C(O)C=C2)=O)=O)C=C1OC

$$$$
C9H10O5
  cdxl220001092517452D

 14 14  0  0  0  0  0  0  0  0999 V2000
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   -0.3574   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3592    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3617    1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0        0
 10 11  1  0        0
 12 13  2  0        0
 12 14  1  0        0
  2  8  1  0        0
  6 10  1  0        0
  4 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
M  END
>  <Reference Substance (en)>
Syringic acid

>  <Product number>
82659

>  <CAS number>
530-57-4

>  <Molecular formula>
C9H10O5

>  <Molecular weight>
198.18

>  <Synonyms>
Cedar acid; Gallic acid 3,5-dimethyl ether; 4-Hydroxy 3,5-dimethoxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82659

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C2=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC(O)=C2

$$$$
C21H24O6
  cdxl220001092517452D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   -5.0006   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7140    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2881   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
  3 24  1  0        0
 16 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
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 19 14  1  0        0
  2 20  1  0        0
 17 21  1  0        0
 11 22  2  0        0
  9 23  2  0        0
M  END
>  <Reference Substance (en)>
Tetrahydrocurcumin

>  <Product number>
82665

>  <CAS number>
36062-04-1

>  <Molecular formula>
C21H24O6

>  <Molecular weight>
372.42

>  <Synonyms>
Tetrahydrodiferuloylmethane

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82665

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C(OC)=C2OC(C3=CC(O)=C(O)C=C3)=C1OC

$$$$
C20H22O9
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
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   -1.6703    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    1.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    2.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    2.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    3.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
  3 16  1  0        0
  1 17  1  0        0
  6 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 21 25  1  1        0
 19 26  1  1        0
 20 27  1  6        0
 22 28  1  6        0
 26 29  1  0        0
 23 18  1  1        0
M  END
>  <Reference Substance (en)>
2,3,4',5-Tetrahydroxystilbene 2-glucoside

>  <Product number>
82666

>  <CAS number>
82373-94-2

>  <Molecular formula>
C20H22O9

>  <Molecular weight>
406.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygonum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82666

>  <SMILES>
CN1C(N(C)C(C2=C1N=CN2)=O)=O

$$$$
C18H16O9
  cdxl220001092517452D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.7747   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  2 22  1  0        0
  4 24  1  0        0
  8 26  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
3',4',5,7-Tetrahydroxy 3,6,8-trimethoxyflavone

>  <Product number>
82667

>  <CAS number>
61451-85-2

>  <Molecular formula>
C18H16O9

>  <Molecular weight>
376.32

>  <Class>
Flavonoids

>  <Occurrence>
Arum sp.
Gymnosperma sp.
Pluchea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82667

>  <SMILES>
CC(C)[C@]12CC(C(C)[C@H]1C2)=O

$$$$
C7H8N4O2
  cdxl220001092517452D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.9881    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  2  8  2  0        0
  1  9  1  0        0
  4 10  2  0        0
  6 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  5  1  0        0
M  END
>  <Reference Substance (en)>
Theophylline

>  <Product number>
82668

>  <CAS number>
58-55-9

>  <Molecular formula>
C7H8N4O2

>  <Molecular weight>
180.17

>  <Synonyms>
1,3-Dimethylxanthine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.
Citrus sp.
Coffea sp.
Cola sp.
Ilex sp.
Paullinia sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82668

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C(OC)=C2OC(C3=CC(OC)=C(O)C=C3)=C1OC

$$$$
C10H16O
  cdxl220001092517452D

 11 12  0  0  1  0  0  0  0  0999 V2000
    0.9674   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  5  4  1  0        0
  5  6  1  1        0
  4  6  1  1        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  2 10  2  0        0
  1 11  1  0        0
M  END
>  <Reference Substance (en)>
alpha,beta-Thujone

>  <Product number>
82669

>  <CAS number>
76231-76-0

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Class>
Isoprenoids

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82669

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C(OC)=C2OC(C3=CC=C(O)C=C3)=C1OC

$$$$
C19H18O9
  cdxl220001092517452D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.1301   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -1.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
  2 21  1  0        0
  4 23  1  0        0
  8 25  1  0        0
 13 27  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
4',5,7-Trihydroxy 3,3',6,8-tetramethoxyflavone

>  <Product number>
82674

>  <CAS number>
58130-91-9

>  <Molecular formula>
C19H18O9

>  <Molecular weight>
390.35

>  <Class>
Flavonoids

>  <Occurrence>
Baccharis sp.
Gutierrezia sp.
Gymnosperma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82674

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O2)=C(C5=CC(OC)=C(O)C=C5)O6)=O)C6=C1

$$$$
C18H16O8
  cdxl220001092517452D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.7679   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    1.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  2 21  1  0        0
  4 23  1  0        0
  8 25  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
4',5,7-Trihydroxy 3,6,8-trimethoxyflavone

>  <Product number>
82675

>  <CAS number>
57393-71-2

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.32

>  <Synonyms>
Sarothrin

>  <Class>
Flavonoids

>  <Occurrence>
Baccharis sp.
Gutierrezia sp.
Gymnosperma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82675

>  <SMILES>
[H]C(C1=CC=C(O)C(OC)=C1)=O

$$$$
C34H42O20
  cdxl220001092517452D

 55 60  0  0  1  0  0  0  0  0999 V2000
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    1.2603    1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 54 55  1  0        0
  1 54  1  0        0
  2  3  2  0        0
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  6 11  1  0        0
  7  8  1  0        0
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 12 13  2  0        0
 13  1  1  0        0
  1 14  2  0        0
 14 15  1  0        0
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 16 12  1  0        0
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  2 17  1  0        0
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 45 49  1  6        0
 47 50  1  6        0
 48 51  1  6        0
 46 52  1  1        0
 43 53  1  6        0
M  END
>  <Reference Substance (en)>
Typhaneoside

>  <Product number>
82676

>  <CAS number>
104472-68-6

>  <Molecular formula>
C34H42O20

>  <Molecular weight>
770.69

>  <Synonyms>
Isorhamnetin 3-(2''-rhamnosylrutinoside); 3,4',5,7-Tetrahydroxy 3'-methoxyflavone 3-(2''-rhamnosylrutinoside)

>  <Class>
Flavonoids

>  <Occurrence>
Calendula sp.
Ginkgo sp.
Typha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82676

>  <SMILES>
[H][C@@]1([C@H](O)C[C@H](C)CN1)[C@@H](C)C2=C(C)C3=C(C=C2)[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])C3

$$$$
C8H8O3
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0713    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3575    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  3 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  2 10  1  0        0
M  END
>  <Reference Substance (en)>
Vanillin

>  <Product number>
82678

>  <CAS number>
121-33-5

>  <Molecular formula>
C8H8O3

>  <Molecular weight>
152.15

>  <Synonyms>
4-Hydroxy 3-methoxybenzaldehyde; Vanillic aldehyde

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Ononis sp.
Vanilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82678

>  <SMILES>
NC1=NC(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(N)N1)=O

$$$$
C27H39NO2
  cdxl220001092517452D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -3.4712   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1469    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0        0
  1  4  1  0        0
  5  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 11  9  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 19 24  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 19 25  1  1        0
 22 26  1  1        0
 20 27  1  1        0
 17 28  1  0        0
  4 29  1  1        0
 10 30  1  1        0
  9 31  1  6        0
  5 32  1  1        0
 18 33  1  6        0
M  END
>  <Reference Substance (en)>
Veratramine

>  <Product number>
82679

>  <CAS number>
60-70-8

>  <Molecular formula>
C27H39NO2

>  <Molecular weight>
409.61

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82679

>  <SMILES>
C[C@]12C(C=CC[C@]1(O)[C@@H](O3)[C@@H]3[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5(O)[C@H](C)[C@@]6([H])CC(C)=C(C)C(O6)=O)[H])=O

$$$$
C10H16N4O7
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
    0.7170    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4290   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1411    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4296    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  5  7  1  0        0
  3  8  1  0        0
  1  9  2  0        0
  2 10  1  0        0
 11 10  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 13 17  1  1        0
 17 18  1  0        0
 14 19  1  6        0
 15 20  1  1        0
 16 21  1  6        0
M  END
>  <Reference Substance (en)>
Vicine

>  <Product number>
82680

>  <CAS number>
152-93-2 

>  <Molecular formula>
C10H16N4O7

>  <Molecular weight>
304.26

>  <Synonyms>
Divicine beta-D-glucopyranoside; Vicioside

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Momordica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82680

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C(OC)=C2OC(C4=CC=CC=C4)=C1

$$$$
C28H38O6
  cdxl220001092517452D

 38 43  0  0  1  0  0  0  0  0999 V2000
   -3.9397   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2277   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0        0
  5  6  1  0        0
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  7 21  1  6        0
  8 21  1  6        0
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 26 34  1  6        0
 27 35  1  1        0
 31 36  2  0        0
 30 37  1  0        0
 29 38  1  0        0
M  END
>  <Reference Substance (en)>
Withanone

>  <Product number>
82683

>  <CAS number>
27570-38-3

>  <Molecular formula>
C28H38O6

>  <Molecular weight>
470.61

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82683

>  <SMILES>
O=C([C@@H]1[C@@]2([H])C[C@@]3([H])C4=C(CCN3C[C@]2([H])CC[C@@H]1O)C5=CC=CC=C5N4)OC.Cl

$$$$
C22H20O11
  cdxl220001092517452D

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    0.7023    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
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  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
 20 21  1  0        0
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 25 20  1  0        0
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M  END
>  <Reference Substance (en)>
Wogonoside

>  <Product number>
82684

>  <CAS number>
51059-44-0

>  <Molecular formula>
C22H20O11

>  <Molecular weight>
460.39

>  <Synonyms>
5,7-Dihydroxy 8-methoxyflavone 7-glucuronide; Glychionide B; Oroxindin; Wogonin 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82684

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@H](O)C[C@]3(C)OC(C)=O)(O)C=CO2

$$$$
C21H27ClN2O3
  cdxl220001092517452D

 30 33  0  0  1  0  0  0  0  0999 V2000
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   -1.8736    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 28  1  6        0
M  END
>  <Reference Substance (en)>
Yohimbine hydrochloride

>  <Product number>
82685

>  <CAS number>
65-19-0

>  <Molecular formula>
C21H26N2O3 × HCl

>  <Molecular weight>
390.91

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aspidosperma sp.
Pausinystalia sp.
Rauvolfia sp.
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82685

>  <SMILES>
O=C1C2=C(C=CC=C2)C(C3=CC=CC=C31)=O

$$$$
C17H26O11
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
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  6  1  1  0        0
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  9  5  1  0        0
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  5 23  1  1        0
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 28 30  2  0        0
M  END
>  <Reference Substance (en)>
8-Acetylharpagide

>  <Product number>
82700

>  <CAS number>
6926-14-3

>  <Molecular formula>
C17H26O11

>  <Molecular weight>
406.38

>  <Synonyms>
Harpagide 8-acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Ajuga sp.
Caryopteris sp.
Lagochilus sp.
Scrophularia sp.
Stachys sp.
Teucrium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82700

>  <SMILES>
O=C(C1=CC(O)=C(O)C(O)=C1)OC[C@@H]2[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@H](OC(C4=CC(O)=C(O)C(O)=C4)=O)[C@@H](OC(C5=CC(O)=C(O)C(O)=C5)=O)[C@H](OC(C6=CC(O)=C(O)C(O)=C6)=O)O2

$$$$
C14H8O2
  cdxl220001092517452D

 16 18  0  0  0  0  0  0  0  0999 V2000
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 10 15  2  0        0
  7 16  2  0        0
M  END
>  <Reference Substance (en)>
Anthraquinone

>  <Product number>
82729

>  <CAS number>
84-65-1

>  <Molecular formula>
C14H8O2

>  <Molecular weight>
208.22

>  <Class>
Quinones

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82729

>  <SMILES>
C[C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=C4CC[C@@]3([H])[C@@]1(O)CC[C@@H]2C6=COC(C=C6)=O

$$$$
C41H32O26
  cdxl220001092517452D

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 27  9  1  0        0
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M  END
>  <Reference Substance (en)>
1,2,3,4,6-Pentagalloyl beta-D-glucose

>  <Product number>
82752

>  <CAS number>
14937-32-7

>  <Molecular formula>
C41H32O26

>  <Molecular weight>
940.69

>  <Synonyms>
Gallotannin 15

>  <Class>
Tannins

>  <Occurrence>
Betula sp.
Canarium sp.
Carpinus sp.
Cornus sp.
Elaeocarpus sp.
Euphorbia sp.
Haemotoxylum sp.
Hamamelis sp.
Paeonia sp.
Pelargonium sp.
Picrorhiza sp.
Pistacia sp.
Primula sp.
Punica sp.
Quercus sp.

Rhus sp.
Sanguisorba sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82752

>  <SMILES>
O=C1C2=C(C)C(CCO)=C(C)C=C2C[C@H]1C

$$$$
C30H42O8
  cdxl220001092517452D

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  5 21  1  1        0
  2 22  1  1        0
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M  END
>  <Reference Substance (en)>
Proscillaridin A

>  <Product number>
82774

>  <CAS number>
466-06-8

>  <Molecular formula>
C30H42O8

>  <Molecular weight>
530.66

>  <Synonyms>
Scillarenin 3beta-rhamnoside

>  <Class>
Isoprenoids

>  <Occurrence>
Urginea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82774

>  <SMILES>
COC(C1=NC(OC=C2)=C2C(OC)=C1C=C3)=C3OC

$$$$
C14H18O2
  cdxl220001092517452D

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    0.7324   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    1.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  6  7  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  5 10  2  0        0
  9 11  1  6        0
  2 12  1  0        0
  1 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
  4 16  1  0        0
M  END
>  <Reference Substance (en)>
Pterosin B

>  <Product number>
82794

>  <CAS number>
34175-96-7

>  <Molecular formula>
C14H18O2

>  <Molecular weight>
218.30

>  <Class>
Isoprenoids

>  <Occurrence>
Pteridium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82794

>  <SMILES>
CC1=C2C(C(C(C(O)=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C4O)=C4C2=O)=O)=CC(O)=C1C(O)=O

$$$$
C14H13NO4
  cdxl220001092517452D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.1513    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4368    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9922    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9922    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4368   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
 16 17  1  0        0
 18 19  1  0        0
 10 14  1  0        0
  9 16  1  0        0
  3 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  1 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  2  1  0        0
M  END
>  <Reference Substance (en)>
Skimmianine

>  <Product number>
82838

>  <CAS number>
83-95-4

>  <Molecular formula>
C14H13NO4

>  <Molecular weight>
259.26

>  <Synonyms>
Chloroxylonine; beta-Fagarine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aegle sp.
Dictamnus sp.
Esenbeckia sp.
Evodia sp.
Fagara sp.
Haplophyllum sp.
Melicope sp.
Ruta sp.
Skimmia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82838

>  <SMILES>
OC(C(CC=C(C)C)=C1)=C(CC=C(C)C)C=C1[C@@H]2CC(C3=CC=C(O)C(CC=C(C)C)=C3O2)=O

$$$$
C22H20O13
  cdxl220001092517452D

 35 38  0  0  1  0  0  0  0  0999 V2000
   -2.8581   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1436    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2865   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1433   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  2  0        0
 33 35  1  0        0
  1 33  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  1  0        0
  2 16  1  0        0
 10 17  2  0        0
  7 18  2  0        0
 14 19  1  0        0
 11 20  1  0        0
 13 21  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
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 23 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 27 31  1  0        0
 12 32  1  0        0
M  END
>  <Reference Substance (en)>
Carminic acid

>  <Product number>
82865

>  <CAS number>
1260-17-9

>  <Molecular formula>
C22H20O13

>  <Molecular weight>
492.93

>  <Synonyms>
Cochineal Red PWD; Sun Red 1

>  <Class>
Quinones

>  <Occurrence>
Coccus sp.
Dactylopius sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82865

>  <SMILES>
OC1=CC=C([C@H]2OC(C=C(C(OC3=C4C(O)=CC(O)=C3)=C(O)C4=O)C=C5)=C5O[C@@H]2CO)C=C1OC

$$$$
C30H36O4
  cdxl220001092517452D

 34 36  0  0  1  0  0  0  0  0999 V2000
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   -2.8578   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1640    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
 13 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 20 22  1  0        0
 15 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
  6 26  1  0        0
  7 28  2  0        0
  1 27  1  0        0
 26 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 30 32  1  0        0
 25 33  1  0        0
 25 34  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Sophoranone

>  <Product number>
82867

>  <CAS number>
23057-55-8

>  <Molecular formula>
C30H36O4

>  <Molecular weight>
460.60

>  <Class>
Flavonoids

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82867

>  <SMILES>
OC1=CC=C([C@@H]2OC(C=C(C(OC3=C4C(O)=CC(O)=C3)=C(O)C4=O)C=C5)=C5O[C@H]2CO)C=C1OC

$$$$
C25H20O10
  cdxl220001092517452D

 35 39  0  0  1  0  0  0  0  0999 V2000
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   -3.5411   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  3 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  1  0        0
  7  5  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
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 15 16  2  0        0
 16 11  1  0        0
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 21 20  1  0        0
 14 17  1  0        0
 21 22  2  0        0
 22 23  1  0        0
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 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
  2 27  1  0        0
 10 28  1  1        0
 28 29  1  0        0
 19 30  2  0        0
 23 31  1  0        0
 25 32  1  0        0
 18 33  1  0        0
M  END
>  <Reference Substance (en)>
2,3-Dehydrosilybin A

>  <Product number>
82877

>  <CAS number>
25166-14-7

>  <Molecular formula>
C25H20O10

>  <Molecular weight>
480.43

>  <Synonyms>
2,3-Dehydrosilymarin

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82877

>  <SMILES>
CC(CC1=CC=C(O)C(O)=C1)C(C)CC2=CC=C(O)C(O)=C2

$$$$
C25H20O10
  cdxl220001092517452D

 35 39  0  0  1  0  0  0  0  0999 V2000
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   -4.2715   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  1  0        0
  7  5  1  1        0
 11 12  2  0        0
 12 13  1  0        0
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 21 20  1  0        0
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 21 22  2  0        0
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 28 29  1  0        0
 18 30  1  0        0
 19 31  2  0        0
 23 32  1  0        0
 25 33  1  0        0
M  END
>  <Reference Substance (en)>
2,3-Dehydrosilybin B

>  <Product number>
82878

>  <CAS number>
142796-24-5

>  <Molecular formula>
C25H20O10

>  <Molecular weight>
480.43

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82878

>  <SMILES>
[H][C@@]12CC[C@]3([H])[C@](O)(O4)[C@@H](OC(/C(C)=C\C)=O)CC[C@]3(C)[C@@]14C[C@]5(O)[C@@]2(O)C[C@H](O)[C@@]([C@@](O)(C)[C@@](CC[C@H](C)C6)([H])N6C7)(O)[C@]57[H]

$$$$
C18H22O4
  cdxl220001092517452D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   -1.0625    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3625    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3583    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4958   -2.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207   -1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  9 12  1  0        0
  8 13  1  0        0
 11 14  2  0        0
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 15 16  2  0        0
 16 17  1  0        0
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 18 11  1  0        0
 17 19  1  0        0
 16 20  1  0        0
  3 21  1  0        0
  2 22  1  0        0
M  END
>  <Reference Substance (en)>
Nordihydroguaiaretic acid

>  <Product number>
82880

>  <CAS number>
500-38-9

>  <Molecular formula>
C18H22O4

>  <Molecular weight>
302.37

>  <Synonyms>
NDGA

>  <Class>
Phenylpropanes

>  <Occurrence>
Larrea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82880

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C32H49NO9
  cdxl220001092517452D

 46 52  0  0  1  0  0  0  0  0999 V2000
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  3  4  1  0        0
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  5  9  1  0        0
  6  7  1  0        0
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 30 12  1  0        0
  4 16  1  1        0
 10 17  1  1        0
  5 18  1  1        0
  1 19  1  1        0
 16 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  2  0        0
  6 24  1  1        0
  1 25  1  0        0
  9 25  1  6        0
 12 26  1  6        0
 13 27  1  6        0
 30 28  1  1        0
 15 29  1  1        0
 30 31  1  0        0
 30 33  1  0        0
 31 32  1  0        0
 32 35  1  0        0
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 35 42  1  6        0
 32 43  1  1        0
 32 44  1  6        0
 21 45  1  0        0
 23 46  1  0        0
M  END
>  <Reference Substance (en)>
Cevadine

>  <Product number>
82921

>  <CAS number>
62-59-9

>  <Molecular formula>
C32H49NO9

>  <Molecular weight>
591.74

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Schoenocaulon sp.
Solanum sp.
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82921

>  <SMILES>
OC(C=C1)=CC=C1C(O)=O

$$$$
C27H30O15
  cdxl220001092517452D

 42 46  0  0  1  0  0  0  0  0999 V2000
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    3.5722    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  6 11  1  6        0
  9 12  1  0        0
  3 13  1  0        0
  7 14  2  0        0
 12 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 12  1  0        0
 17 20  1  0        0
  1 21  1  0        0
  2 22  1  6        0
 11 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 11  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 28 33  1  1        0
 30 34  1  1        0
 31 35  1  6        0
 29 36  1  6        0
 26 37  1  6        0
 25 38  1  1        0
 23 39  1  1        0
 24 40  1  6        0
 37 41  1  0        0
 35 42  1  0        0
M  END
>  <Reference Substance (en)>
Vicenin II

>  <Product number>
83000

>  <CAS number>
23666-13-9

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.53

>  <Synonyms>
6,8-Di-C-glucosylapigenin; 4',5,7-Trihydroxyflavone 6,8-di-C-glucoside; Violantin

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achillea sp.
Capsicum sp.
Crataegus sp.
Ephedra sp.
Glycyrrhiza sp.
Hyssopus sp.
Origanum sp.
Passiflora sp.
Sophora sp.
Thymus sp.
Trigonella sp.
Urginea sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83000

>  <SMILES>
O=C1C2=CC=CC=C2OC(C3=CC(OC)=C(C(OC)=C3)OC)=C1

$$$$
C7H6O3
  cdxl220001092517452D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.0699   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  5  8  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
M  END
>  <Reference Substance (en)>
p-Hydroxybenzoic acid

>  <Product number>
83051

>  <CAS number>
99-96-7

>  <Molecular formula>
C7H6O3

>  <Molecular weight>
138.12

>  <Synonyms>
4-Carboxyphenol; 4-Hydroxybenzoic acid; p-Salicylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Acacia sp. 
Aloe sp.
Ballota sp.
Beta sp.
Carex sp.
Carum sp.
Cheiranthus sp.
Cimicifuga sp.
Cinnamomum sp.
Coccinia sp.
Cornus sp.
Cyamopsis sp.
Dorema sp.
Fragaria sp.
Galium sp.
Gaultheria sp.
Glob
ularia sp.
Gloriosa sp.
Hyacinthus sp.
Iris sp.
Lonicera sp.
Lycium sp.
Medicago sp.
Melilotus sp.
Polypodium sp.
Prunus sp.
Phyllanthus sp.
Reseda sp.
Rosa sp.
Satureja sp.
Schoenocaulon sp.
Thymus s
p.
Vaccinium sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83051

>  <SMILES>
OC1=C(O)C=C(C(OCC)=O)C=C1O

$$$$
C18H16O5
  cdxl220001092517452D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.2147   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 15 18  1  0        0
 14 20  1  0        0
 13 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
3',4',5'-Trimethoxyflavone

>  <Product number>
83054

>  <CAS number>
67858-30-4

>  <Molecular formula>
C18H16O5

>  <Molecular weight>
312.32 

>  <Class>
Flavonoids

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83054

>  <SMILES>
OC1=C(O)C=CC(/C=C/C(OCC)=O)=C1

$$$$
C9H10O5
  cdxl220001092517452D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.7844    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  8  1  0        0
  2  7  1  0        0
  1  9  1  0        0
  3 10  1  0        0
  8 11  2  0        0
  8 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Ethyl gallate

>  <Product number>
83080

>  <CAS number>
831-61-8

>  <Molecular formula>
C9H10O5

>  <Molecular weight>
198.18

>  <Synonyms>
Ethyl 3,4,5-trihydroxybenzoate; Gallic acid ethyl ester; 3,4,5-Trihydroxybenzoic acid ethyl ester

>  <Class>
Organic acids & Esters

>  <Occurrence>
Hamamelis sp.
Phyllanthus sp.
Putranjiva sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83080

>  <SMILES>
OC(C=C1)=CC2=C1[C@@]3([H])[C@](CO2)([H])C4=CC5=C(OCO5)C=C4O3

$$$$
C11H12O4
  cdxl220001092517452D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5007    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  2  8  1  0        0
  5  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
M  END
>  <Reference Substance (en)>
Ethyl trans-caffeate

>  <Product number>
83086

>  <CAS number>
66648-50-8

>  <Molecular formula>
C11H12O4

>  <Molecular weight>
208.21

>  <Synonyms>
trans-Caffeic acid ethyl ester; trans-3,4-Dihydroxycinnamic acid ethyl ester

>  <Class>
Phenylpropanes

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83086

>  <SMILES>
O=N([O-])=O.C12=CC=CC=C1C3=C(C(C=C(CCCC4)C4=C5)=[N+]5C=C3)N2

$$$$
C16H12O5
  cdxl220001092517452D

 23 27  0  0  1  0  0  0  0  0999 V2000
   -2.3553    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -0.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  2  1  0        0
  4 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  5  1  0        0
 10 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 15 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 16  1  0        0
 18 21  1  0        0
 11 22  1  6        0
 10 23  1  6        0
M  END
>  <Reference Substance (en)>
(-)-Maackiain

>  <Product number>
83103

>  <CAS number>
2035-15-6

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Inermine; Trifolirhizin aglycone

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Maackia sp.
Sophora sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83103

>  <SMILES>
O=C([H])/C=C/C1=CC=CC=C1OC

$$$$
C19H17N3O3
  cdxl220001092517452D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.2326   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -1.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -0.0414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1370    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    1.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    0.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.0438    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  8 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 11  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 22 23  2  0        0
 22 24  2  0        0
 22 25  1  0        0
M  CHG  2  11   1  25  -1
M  END
>  <Reference Substance (en)>
Sempervirine nitrate

>  <Product number>
83105

>  <CAS number>
17994-15-9

>  <Molecular formula>
C19H17N2+ × NO3-

>  <Molecular weight>
335.36

>  <Class>
nitrogen-containing Compounds

>  <Occurrence>
Gelsemium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83105

>  <SMILES>
OC1OC[C@H](CC2=CC=C(OCO3)C3=C2)[C@H]1CC4=CC(OCO5)=C5C=C4

$$$$
C10H10O2
  cdxl220001092517452D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.1424   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
  4 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
2-Methoxycinnamaldehyde

>  <Product number>
83155

>  <CAS number>
1504-74-1

>  <Molecular formula>
C10H10O2

>  <Molecular weight>
162.19

>  <Synonyms>
o-Methoxycinnamic aldehyde

>  <Class>
Phenylpropanes

>  <Occurrence>
Cinnamomum sp.
Torreya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83155

>  <SMILES>
O=C1C2=C(O)C=CC=C2[C@]([C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)([H])C4=C1C(O)=CC(CO)=C4

$$$$
C20H20O6
  cdxl220001092517452D

 26 30  0  0  1  0  0  0  0  0999 V2000
   -1.4289    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    0.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2136    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8456   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8456   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -2.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  2  1  0        0
  5 10  1  0        0
 11 10  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  1  6        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 20 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
 15 26  1  0        0
M  END
>  <Reference Substance (en)>
Cubebin

>  <Product number>
83180

>  <CAS number>
1242843-00-0

>  <Molecular formula>
C20H20O6

>  <Molecular weight>
356.37

>  <Class>
Phenylpropanes

>  <Occurrence>
Aristolochia sp.
Piper sp.
Virola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83180

>  <SMILES>
O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])CC(C)(C)CC5)[C@@]3(C)CC[C@]45C(O)=O)([H])C1(C)C

$$$$
C21H22O9
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.8521   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7325   -2.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8637   -0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   -0.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    0.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  1  0        0
  7 16  2  0        0
  3 17  1  0        0
 11 18  1  0        0
 13 19  1  0        0
 19 20  1  0        0
  8 21  1  6        0
 15 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 15  1  0        0
 15 27  1  1        0
 22 28  1  1        0
 24 29  1  1        0
 25 30  1  6        0
 23 31  1  6        0
 30 32  1  0        0
M  END
>  <Reference Substance (en)>
Aloin B

>  <Product number>
83206

>  <CAS number>
28371-16-6

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.40

>  <Synonyms>
Isobarbaloin

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83206

>  <SMILES>
O=C1N2C([C@]3([H])C[C@@](C2)([H])[C@@]4([H])CCCCN4C3)=CC=C1.Cl

$$$$
C30H48O4
  cdxl220001092517452D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.8575   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8592    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 18 35  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
 14 24  1  6        0
  5 25  1  1        0
  1 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
 10 29  1  1        0
 17 30  1  1        0
  6 31  1  6        0
  9 32  1  6        0
 21 33  1  0        0
 21 34  1  0        0
M  END
>  <Reference Substance (en)>
Maslinic acid

>  <Product number>
83209

>  <CAS number>
4373-41-5

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.71

>  <Synonyms>
Crategolic acid; 2alpha-Hydroxyoleanolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Achyranthes sp. 
Centaurium sp.
Chamaenerion sp.
Crataegus sp.
Luffa sp.
Olea sp.
Periploca sp.
Punica sp.
Salvia sp.
Stryphnodendron sp.
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83209

>  <SMILES>
C[C@@]12[C@@](CC[C@@H]2C(CO3)=CC3=O)(O)[C@]4([H])CC[C@]5(O)C[C@@H](O)CC[C@]5(C([H])=O)[C@@]4([H])CC1

$$$$
C15H21ClN2O
  cdxl220001092517452D

 22 24  0  0  1  0  0  0  0  0999 V2000
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   -0.6276    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    1.7985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  1  0        0
 11 13  1  0        0
 13 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 11  2  0        0
 14 18  2  0        0
  5 19  1  6        0
  9 20  1  1        0
  7 21  1  1        0
M  END
>  <Reference Substance (en)>
Anagyrine hydrochloride

>  <Product number>
83211

>  <CAS number>
74195-83-8

>  <Molecular formula>
C15H20N2O × HCl

>  <Molecular weight>
280.79

>  <Synonyms>
Monolupine hydrochloride; Rhombinine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anagyris sp.
Baptisia sp.
Caulophyllum sp.
Chamaecytisus sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Spartium sp.
Sophora sp.
Thermopsis sp.
Ulex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83211

>  <SMILES>
OC1=CC(O)=C(C(CCC2=CC=CC=C2)=O)C=C1

$$$$
C23H32O6
  cdxl220001092517452D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -2.3411   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2312   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0553   -2.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    1.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    0.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    0.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -0.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  1        0
 12 19  1  1        0
 11 20  1  1        0
  5 21  1  1        0
  4 22  1  1        0
  2 23  1  1        0
 18 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 18  2  0        0
 26 28  2  0        0
 21 29  2  0        0
 21 30  1  0        0
 10 31  1  6        0
  9 32  1  1        0
M  END
>  <Reference Substance (en)>
Strophanthidine

>  <Product number>
83215

>  <CAS number>
66-28-4

>  <Molecular formula>
C23H32O6

>  <Molecular weight>
404.50

>  <Synonyms>
Apocymarin; Convallatoxigenin; Corchorin; Corchoside A aglycone; Corchsularin; Erysimupicrone; k-Strophanthidine

>  <Class>
Isoprenoids

>  <Occurrence>
Adonis sp.
Antiaris sp.
Castilla sp.
Convallaria sp.
Corchorus sp.
Erysimum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83215

>  <SMILES>
C[C@@]1(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H]2O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=O)CCC[C@]5(C)[C@]1([H])CC[C@]6(CC7=C)[C@@]5([H])CC[C@]
7(O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@]%10([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)C6

$$$$
C15H14O3
  cdxl220001092517452D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4288    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4288   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
2',4'-Dihydroxydihydrochalcone

>  <Product number>
83216

>  <CAS number>
53596-71-7

>  <Molecular formula>
C15H14O3

>  <Molecular weight>
242.28

>  <Class>
Flavonoids

>  <Occurrence>
Empetrum sp.
Ixeridium sp.
Muntingia sp.
Oxytropis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83216

>  <SMILES>
O=C1N2C[C@@]([H])(C3)CN(C)C[C@]3([H])C2=CC=C1

$$$$
C56H90O32
  cdxl220001092517452D

 95104  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Rebaudioside N

>  <Product number>
83218

>  <CAS number>
1220616-46-5

>  <Molecular formula>
C56H90O32

>  <Molecular weight>
1275.31

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83218

>  <SMILES>
O=C([C@@](C(C)(C)O)(O)[C@H](C)OC)OCC1=CC[N+]2([O-])C1[C@@H](OC(/C(C)=C\C)=O)CC2

$$$$
C12H16N2O
  cdxl220001092517452D

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   -0.7460   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0616   -1.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0        0
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  3 17  1  1        0
  7 17  1  1        0
M  END
>  <Reference Substance (en)>
N-Methylcytisine

>  <Product number>
83219

>  <CAS number>
486-86-2

>  <Molecular formula>
C12H16N2O

>  <Molecular weight>
204.27

>  <Synonyms>
Caulophylline

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anagyris sp.
Baptisia sp.
Caulophyllum sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Maackia sp.
Sophora sp.
Spartium sp.
Thermopsis sp.
Ulex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83219

>  <SMILES>
OC1=C(O)C=CC([C@]23OC4=C(C(O)=CC(O)=C4)[C@]([C@]3(O)[H])([H])C5=C(C=C(O)C6=C5O[C@H](C7=CC(O)=C(O)C=C7)[C@H](O)C6)O2)=C1

$$$$
C21H33NO8
  cdxl220001092517452D

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   -2.0967   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    2.6027    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4460   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 29  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
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M  CHG  2   3   1  28  -1
M  END
>  <Reference Substance (en)>
Lasiocarpine N-oxide

>  <Product number>
83220

>  <CAS number>
127-30-0

>  <Molecular formula>
C21H33NO8

>  <Molecular weight>
427.50

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83220

>  <SMILES>
O=C(CC(C1=CC=C(OC=C2)C2=C1OC)=O)C3=CC=CC=C3

$$$$
C30H24O12
  cdxl220001092517452D

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 41 44  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin A2

>  <Product number>
83223

>  <CAS number>
41743-41-3

>  <Molecular formula>
C30H24O12

>  <Molecular weight>
576.51

>  <Synonyms>
(+)-Epicatechin-(4beta-8,2beta-O-7)-epicatechin; Proanthocyanidin A2

>  <Class>
Tannins

>  <Occurrence>
Arachis sp.
Cinnamomum sp.
Crataegus sp.
Hypericum sp.
Prunus sp.
Theobroma sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83223

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O[C@]4([H])O[C@@H](C)[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@]6([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC1=CC[
C@]7([H])[C@]2([H])CC[C@@]8(C)[C@@]7([H])C[C@@](O9)([H])[C@]8(O)[C@H](C)[C@]%109CC[C@@H](C)CO%10

$$$$
C18H14O4
  cdxl220001092517452D

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    3.4927   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5086    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  1  0        0
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 17 11  1  0        0
 15 18  1  0        0
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 20 16  1  0        0
M  END
>  <Reference Substance (en)>
Pongamol

>  <Product number>
83225

>  <CAS number>
484-33-3

>  <Molecular formula>
C18H14O4

>  <Molecular weight>
294.30

>  <Synonyms>
Lanceolatin C

>  <Class>
Flavonoids

>  <Occurrence>
Milletia sp.
Pongamia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83225

>  <SMILES>
O=C1O[C@]2([H])[C@]3([H])C1=CO[C@@H](O[C@]4([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[H])[C@]3([H])C(COC(C)=O)=C2

$$$$
C51H82O21
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Paris VII

>  <Product number>
83226

>  <CAS number>
68124-04-9

>  <Molecular formula>
C51H82O21

>  <Molecular weight>
1031.20

>  <Synonyms>
Chonglouoside VII; Dioscinin; 17-Hydroxyparis II; Paris saponin VII; Pennogenin 3-O-rhamnosylchacotrioside; Saponin Tg

>  <Class>
Isoprenoids

>  <Occurrence>
Paris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83226

>  <SMILES>
O=C([C@@]([C@@H](O)C)(O)C(C)C)OCC1=CCN2[C@@]1([H])[C@H](O)CC2.Cl

$$$$
C18H22O11
  cdxl220001092517452D

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    3.5068   -1.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    1.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    0.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -0.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  4  1  0        0
  8 11  1  0        0
 11  7  2  0        0
 10 12  2  0        0
  7 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 15 17  1  0        0
  1 18  1  1        0
 18 19  1  0        0
 19 20  1  1        0
  6 21  1  1        0
  5 22  1  1        0
  8 23  1  1        0
 19 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 19  1  0        0
 24 29  1  1        0
 26 30  1  1        0
 25 31  1  6        0
 27 32  1  6        0
 32 33  1  0        0
M  END
>  <Reference Substance (en)>
Asperuloside

>  <Product number>
83229

>  <CAS number>
14259-45-1

>  <Molecular formula>
C18H22O11

>  <Molecular weight>
414.36

>  <Class>
Isoprenoids

>  <Occurrence>
Arctostaphylos sp.
Galium sp.
Morinda sp.
Plantago sp.
Rubia sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83229

>  <SMILES>
O=C([C@@]([C@@H](O)C)(O)C(C)C)OCC1=CC[N+]2([O-])[C@@]1([H])[C@H](O)CC2

$$$$
C15H26ClNO5
  cdxl220001092517452D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.6196   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    0.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -0.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    1.0085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  6  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  1  0        0
 12 15  1  0        0
 15 16  1  1        0
 15 17  1  0        0
  3 18  1  1        0
  2 19  1  6        0
 14 20  1  0        0
 14 21  1  0        0
 12 22  1  6        0
M  END
>  <Reference Substance (en)>
Indicine hydrochloride

>  <Product number>
83234

>  <CAS number>
1195140-94-3

>  <Molecular formula>
C15H25NO5 × HCl

>  <Molecular weight>
335.83

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Messerschmidia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83234

>  <SMILES>
[H][C@@]12[C@@H](O)CC[N+]1([O-])CC=C2COC([C@@](C(C)C)(O)[C@@H](C)OC)=O

$$$$
C15H25NO6
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.0905   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.5689    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.1842    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  6  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  1  0        0
 12 15  1  0        0
 15 16  1  1        0
 15 17  1  0        0
  3 18  1  1        0
  2 19  1  6        0
 14 20  1  0        0
 14 21  1  0        0
 12 22  1  6        0
  4 23  1  0        0
M  CHG  2   4   1  23  -1
M  END
>  <Reference Substance (en)>
Indicine N-oxide

>  <Product number>
83235

>  <CAS number>
41708-76-3

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.37

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Messerschmidia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83235

>  <SMILES>
[H][C@@]12[C@@H](O)CCN1CC=C2COC([C@@](C(O)(C)C)(O)[C@H](C)OC)=O.Cl

$$$$
C16H27NO6
  cdxl220001092517452D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -3.1862    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.6046    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8820   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.2304    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1687    0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 16 23  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  6        0
 17 20  1  0        0
 17 21  1  0        0
  4 22  1  0        0
M  CHG  2   4   1  22  -1
M  END
>  <Reference Substance (en)>
Heliotrine N-oxide

>  <Product number>
83236

>  <CAS number>
6209-65-0

>  <Molecular formula>
C16H27NO6

>  <Molecular weight>
329.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83236

>  <SMILES>
[H][C@@]12[C@@H](O)CC[N+]1([O-])CC=C2COC([C@@](C(O)(C)C)(O)[C@H](C)OC)=O

$$$$
C16H28ClNO6
  cdxl220001092517452D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.6798    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.0193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 16 23  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  1        0
 17 20  1  0        0
 17 21  1  0        0
 17 22  1  0        0
M  END
>  <Reference Substance (en)>
Europine hydrochloride

>  <Product number>
83237

>  <CAS number>
570-19-4

>  <Molecular formula>
C16H27NO6 × HCl

>  <Molecular weight>
365.86

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83237

>  <SMILES>
O=C1C2=C(C=CC(OC)=C2)OC3=CC(O)=CC(O)=C31

$$$$
C16H27NO7
  cdxl220001092517452D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -3.1860    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.4061    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    1.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    1.0321    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1685    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 16 24  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  1        0
 17 20  1  0        0
 17 21  1  0        0
 17 22  1  0        0
  4 23  1  0        0
M  CHG  2   4   1  23  -1
M  END
>  <Reference Substance (en)>
Europine N-oxide

>  <Product number>
83238

>  <CAS number>
65582-53-8

>  <Molecular formula>
C16H27NO7

>  <Molecular weight>
345.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83238

>  <SMILES>
C[C@@]1([C@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)C2=CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)C(O)=O

$$$$
C14H10O5
  cdxl220001092517452D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 13 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 10 15  2  0        0
  2 16  1  0        0
  6 17  1  0        0
M  END
>  <Reference Substance (en)>
Isogentisin

>  <Product number>
83239

>  <CAS number>
491-64-5

>  <Molecular formula>
C14H10O5

>  <Molecular weight>
258.23

>  <Synonyms>
1,3-Dihydroxy 7-methoxyxanthone

>  <Class>
Phenylpropanes

>  <Occurrence>
Gentiana sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83239

>  <SMILES>
CSCCCCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C32H48O4
  cdxl220001092517452D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -1.7968   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2016    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -3.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -3.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
  3 36  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  2  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
 23 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
  5 28  1  1        0
 18 29  1  1        0
 17 30  1  1        0
 10 31  1  1        0
 14 32  1  6        0
  6 33  1  6        0
 22 34  1  1        0
 21 35  1  6        0
M  END
>  <Reference Substance (en)>
3-O-Acetyl 9,11-dehydro beta-boswellic acid

>  <Product number>
83240

>  <CAS number>
122651-20-1

>  <Molecular formula>
C32H48O4

>  <Molecular weight>
496.73

>  <Synonyms>
9,11-Dehydro beta-boswellic acid acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83240

>  <SMILES>
C=CCCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C13H24KNO9S3
  cdxl220001092517452D

 27 26  0  0  1  0  0  0  0  0999 V2000
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   -2.8578    2.4749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1430    0.4127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.8394    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  2  0        0
 23 26  1  0        0
 11 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
 10 11  1  0        0
 12  9  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 13 18  1  1        0
 14 19  1  6        0
 15 20  1  1        0
 16 21  1  6        0
 21 22  1  0        0
M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucoberteroin potassium salt

>  <Product number>
83241

>  <CAS number>
245550-65-6

>  <Molecular formula>
C13H24NO9S3K

>  <Molecular weight>
473.63

>  <Synonyms>
5-(Methylthio)pentylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83241

>  <SMILES>
C[C@@H]1[C@@H](C)[C@@H](C2=CC=C(O[C@H](C)[C@H](O)C3=CC(OC)=C(C=C3)OC)C(OC)=C2)O[C@@H]1C4=CC(OC)=C(O[C@H](C)[C@H](O)C5=CC=C(C(OC)=C5)OC)C=C4

$$$$
C12H20KNO9S2
  cdxl220001092517452D

 25 24  0  0  1  0  0  0  0  0999 V2000
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   -2.5877    0.4127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.8394    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 21 22  2  0        0
 21 23  2  0        0
 21 24  1  0        0
  9 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  6  8  2  0        0
  8  9  1  0        0
 10  7  1  6        0
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 11 16  1  1        0
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 19 20  1  0        0
M  CHG  2  24  -1  25   1
M  END
>  <Reference Substance (en)>
Glucobrassicanapin potassium salt

>  <Product number>
83242

>  <CAS number>
245550-58-7

>  <Molecular formula>
C12H20NO9S2K

>  <Molecular weight>
425.52

>  <Synonyms>
4-Pentenylglucosinolate potassiumsalt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp. 
Lepidium sp.
Sinapis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83242

>  <SMILES>
C[C@@H]1[C@@H](C)[C@@H](C2=CC=C(O[C@H](C)[C@H](O)C3=CC(OCO4)=C4C=C3)C(OC)=C2)O[C@@H]1C5=CC(OC)=C(O[C@H](C)[C@H](O)C6=CC=C(C(OC)=C6)OC)C=C5

$$$$
C42H52O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Manassantin A

>  <Product number>
83243

>  <CAS number>
88497-87-4

>  <Molecular formula>
C42H52O11

>  <Molecular weight>
732.87

>  <Synonyms>
Saucernetin A

>  <Class>
Phenylpropanes

>  <Occurrence>
Saururus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83243

>  <SMILES>
CC1=CC=C2C(C(C(C=CC(O[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@H]3O)=C5O)=C5C2=O)=O)=C1O

$$$$
C41H48O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Manassantin B

>  <Product number>
83244

>  <CAS number>
88497-88-5

>  <Molecular formula>
C41H48O11

>  <Molecular weight>
716.83

>  <Synonyms>
Saucernetin B

>  <Class>
Phenylpropanes

>  <Occurrence>
Saururus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83244

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC2=CC(O)=C(C(C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=C(C5=CC=C(O)C=C5)O6)=O)C6=C2)[C@@H]1O

$$$$
C26H28O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Morindin

>  <Product number>
83245

>  <CAS number>
60450-21-7

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
Morindone 3-O-beta-primeveroside

>  <Class>
Quinones

>  <Occurrence>
Morinda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83245

>  <SMILES>
O=C1C2=C(C=CC=C2O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(C4C(C=CC=C5O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C5C(C(C(O)=C7)=C4C=C7C(O)=O)=O)C8=CC(C(O)=O)=CC(O)=C81

$$$$
C33H40O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Robinin

>  <Product number>
83246

>  <CAS number>
301-19-9

>  <Molecular formula>
C33H40O19

>  <Molecular weight>
740.67

>  <Class>
Flavonoids

>  <Occurrence>
Astragalus sp.
Pueraria sp.
Robinia sp.
Vigna sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83246

>  <SMILES>
O=C1[C@@]2(C3)[C@](C[C@H](O)[C@]4([H])[C@@]23CC[C@@]5(C)[C@@]4(C)CC[C@]5([H])[C@H](C)CC[C@H](O)C(C)(C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)([H])C(C)(C)[C@H](O)C1

$$$$
C42H38O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sennoside A1

>  <Product number>
83247

>  <CAS number>
66575-30-2

>  <Molecular formula>
C42H38O20

>  <Molecular weight>
862.75

>  <Synonyms>
Sennoside G

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83247

>  <SMILES>
O=C1[C@@]2(C3)[C@](C[C@H](O)[C@]4([H])[C@@]23CC[C@@]5(C)[C@@]4(C)CC[C@]5([H])[C@H](C)CC[C@H](O)C(C)(C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)([H])C(C)(C)C=C1

$$$$
C36H60O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sutherlandioside B

>  <Product number>
83248

>  <CAS number>
1055329-47-9

>  <Molecular formula>
C36H60O10

>  <Molecular weight>
652.87

>  <Class>
Isoprenoids

>  <Occurrence>
Sutherlandia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83248

>  <SMILES>
OC1=C(O)C(O)=CC(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=O)=C1

$$$$
C36H58O9
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sutherlandioside D

>  <Product number>
83249

>  <CAS number>
1055329-49-1

>  <Molecular formula>
C36H58O9

>  <Molecular weight>
634.85

>  <Class>
Isoprenoids

>  <Occurrence>
Sutherlandia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83249

>  <SMILES>
OC1=CC=C(C(C)=O)C=C1OC

$$$$
C13H16O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
beta-Glucogallin

>  <Product number>
83250

>  <CAS number>
13405-60-2

>  <Molecular formula>
C13H16O10

>  <Molecular weight>
332.26

>  <Synonyms>
Gallotannin 1; 1-O-Galloyl beta-D-glucose

>  <Class>
Tannins

>  <Occurrence>
Euphorbia sp.
Haematoxylum sp.
Hamamelis sp.
Mangifera sp.
Paeonia sp.
Phyllanthus sp.
Polygonum sp.
Psidium sp.
Sapium sp.
Schinus sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83250

>  <SMILES>
CC1(C)CC[C@@]([C@@]2([H])C1)([C@H](O)C[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C5(C)C)C(O)=O

$$$$
C9H10O3
  cdxl220001092517452D

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   -0.3571    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  6 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
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  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
M  END
>  <Reference Substance (en)>
Apocynin

>  <Product number>
83252

>  <CAS number>
498-02-2

>  <Molecular formula>
C9H10O3

>  <Molecular weight>
166.18

>  <Synonyms>
Acetovanillone; 4-Acetylguaiacol; 4'-Hydroxy 3'-methoxyacetophenone; 2-Methoxy 4-acetylphenol

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Buphane sp.
Cocos sp.
Fabiana sp.
Geranium sp.
Iris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83252

>  <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]2CC[C@@]3(C)[C@](CC[C@]4(C)[C@]3([H])CC=C5[C@@]4(C)C[C@@H](O)[C@]6(C(O[C@@H]7C[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=O)[C@@]5([H])CC(C)(C)CC6)([H])C2(C)C

$$$$
C36H58O9
  cdxl220001092517452D

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 41 46  1  0        0
M  END
>  <Reference Substance (en)>
Eclalbasaponin II

>  <Product number>
83255

>  <CAS number>
78285-90-2

>  <Molecular formula>
C36H58O9

>  <Molecular weight>
634.85

>  <Synonyms>
Ecliptasaponin A

>  <Class>
Isoprenoids

>  <Occurrence>
Eclipta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83255

>  <SMILES>
O=C(C(C1=CC=C(O)C=C1)=CO2)C(C2=C3)=CC=C3OC

$$$$
C43H70O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Eclalbasaponin I

>  <Product number>
83256

>  <CAS number>
158511-59-2

>  <Molecular formula>
C42H68O14

>  <Molecular weight>
797.00

>  <Class>
Isoprenoids

>  <Occurrence>
Eclipta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83256

>  <SMILES>
O=C(O)/C=C/C1=CC=CC(O)=C1

$$$$
C16H12O4
  cdxl220001092517452D

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 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
M  END
>  <Reference Substance (en)>
Isoformononetin

>  <Product number>
83257

>  <CAS number>
486-63-5

>  <Molecular formula>
C16H12O4

>  <Molecular weight>
268.27

>  <Synonyms>
4'-Hydroxy 7-methoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83257

>  <SMILES>
OC1=CC=C(C(O[C@H]2[C@]([H])(O[C@@H]3OC=C(C(O)=O)[C@]4([H])[C@@]3([H])[C@@](C)(O)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)=O)C=C1

$$$$
C9H8O3
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.1430    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
  3 12  1  0        0
M  END
>  <Reference Substance (en)>
trans-m-Coumaric acid

>  <Product number>
83258

>  <CAS number>
14755-02-3

>  <Molecular formula>
C9H8O3

>  <Molecular weight>
164.16

>  <Synonyms>
trans-3-Hydroxycinnamic acid; (E)-3-(3-Hydroxyphenyl)acrylic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Cinnamomum sp.
Citrullus sp.
Lycopus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83258

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C2=CC(OC)=CC(OC)=C2

$$$$
C23H28O12
  cdxl220001092517452D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -2.5858   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4428    3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2720   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2720   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -2.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  3  8  1  0        0
  7  9  1  0        0
  7 10  2  0        0
 11  9  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 16 17  1  1        0
 14 18  1  1        0
 15 19  1  6        0
 12 20  1  6        0
 18 21  1  0        0
 12 22  1  0        0
 23 22  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 27 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 28  1  0        0
 28 32  1  1        0
 27 33  1  1        0
 31 34  1  6        0
 31 35  1  1        0
 26 36  1  0        0
 36 37  2  0        0
 36 38  1  0        0
M  END
>  <Reference Substance (en)>
Negundoside

>  <Product number>
83259

>  <CAS number>
82451-20-5

>  <Molecular formula>
C23H28O12

>  <Molecular weight>
496.47

>  <Class>
Isoprenoids

>  <Occurrence>
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83259

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@]4(C)C3=CC[C@]5(C)[C@@]4([H])CC(C)(C)CC5)([H])C1(C)C

$$$$
C16H16O3
  cdxl220001092517452D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.1433    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
 18 19  1  0        0
  1 16  1  0        0
  3 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
M  END
>  <Reference Substance (en)>
trans-Pterostilbene

>  <Product number>
83261

>  <CAS number>
537-42-8

>  <Molecular formula>
C16H16O3

>  <Molecular weight>
256.30

>  <Synonyms>
trans-4-Hydroxy 3',5'-dimethoxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Dracaena sp.
Pterocarpus sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83261

>  <SMILES>
OC1=C(C(C=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=CC(OC)=C1

$$$$
C30H50O
  cdxl220001092517452D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -2.5008   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5005    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  2 23  1  1        0
  5 24  1  1        0
  9 25  1  1        0
 18 26  1  1        0
 17 27  1  1        0
  3 28  1  0        0
  3 29  1  0        0
  4 30  1  6        0
 10 31  1  6        0
 12 32  1  6        0
 21 33  1  0        0
 21 34  1  0        0
M  END
>  <Reference Substance (en)>
3beta-Taraxerol

>  <Product number>
83262

>  <CAS number>
127-22-0

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.73

>  <Synonyms>
Alnulin; Skimmiol; Tiliadin

>  <Class>
Isoprenoids

>  <Occurrence>
Mangifera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83262

>  <SMILES>
OC(C=C(C[C@@](NCCC1=C2)([H])C1=C3C(O)=C2OC)C3=C4)=C4OC

$$$$
C16H12O6
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   -0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8576    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4287    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5718    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
 13 20  1  0        0
M  END
>  <Reference Substance (en)>
Luteolin 7-methyl ether

>  <Product number>
83264

>  <CAS number>
20243-59-8

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
3'-Hydroxygenkwanin; 7-O-Methylluteolin; 3',4',5-Trihydroxy 7-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Blumea sp.
Daphne sp.
Gnaphalium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83264

>  <SMILES>
CC1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

$$$$
C18H19NO4
  cdxl220001092517452D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -1.4292   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4287    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
  1 21  1  0        0
 16 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
  2 18  1  0        0
 17 19  1  0        0
  8 20  1  6        0
M  END
>  <Reference Substance (en)>
Norisoboldine

>  <Product number>
83266

>  <CAS number>
23599-69-1

>  <Molecular formula>
C18H19NO4

>  <Molecular weight>
313.35

>  <Synonyms>
Laurelliptine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lindera sp.
Litsea sp.
Monodoro sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83266

>  <SMILES>
O=C(O1)[C@]23[C@@](C(C)(C)CCC3)([H])[C@@]1([H])[C@@H](O)C4=CC(C(C)C)=C(O)C(O)=C42

$$$$
C13H18O7
  cdxl220001092517452D

 20 21  0  0  1  0  0  0  0  0999 V2000
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   -2.8575   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4288   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  2  9  1  0        0
 10  9  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 12 16  1  1        0
 14 17  1  1        0
 13 18  1  6        0
 15 19  1  6        0
 16 20  1  0        0
M  END
>  <Reference Substance (en)>
Orcinol beta-D-glucoside

>  <Product number>
83267

>  <CAS number>
21082-33-7

>  <Molecular formula>
C13H18O7

>  <Molecular weight>
286.28

>  <Synonyms>
1-O-beta-D-Glucosylorcinol; Sakakin

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Curculigo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83267

>  <SMILES>
C[C@H](CC1)CN[C@]21O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](OC7O[C@H](CO)[C@@H](OC8[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@H](O)[C@H]7O[C@]9([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)CC[C@]6(C)[C@@]
5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C

$$$$
C20H26O5
  cdxl220001092517452D

 27 30  0  0  1  0  0  0  0  0999 V2000
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    2.1017   -1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 10 15  1  6        0
 15 16  1  0        0
 16  8  1  6        0
 15 17  2  0        0
  7 18  1  1        0
  9 19  1  1        0
  1 20  1  0        0
  6 21  1  0        0
  2 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
 11 25  1  0        0
 11 26  1  0        0
  8 27  1  0        0
M  END
>  <Reference Substance (en)>
Rosmanol

>  <Product number>
83268

>  <CAS number>
80225-53-2

>  <Molecular formula>
C20H26O5

>  <Molecular weight>
346.42

>  <Class>
Isoprenoids

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83268

>  <SMILES>
C[C@H](CC1)CN[C@]21O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O[C@]7([H])O[C@H](CO)[C@H](O)[C@H](O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)[C@H]7O[C@]9([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]
9O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C

$$$$
C45H73NO15
  cdxl220001092517452D

 67 75  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
alpha-Solamargine

>  <Product number>
83270

>  <CAS number>
20311-51-7

>  <Molecular formula>
C45H73NO15

>  <Molecular weight>
868.08

>  <Synonyms>
?-Solanigrine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83270

>  <SMILES>
C[C@@]12[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@]5([H])[C@]4([H])[C@H](C)[C@](CC[C@H](C)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(O)O5)([H])C[C@@H](O[C@]7([H])O[C@H](CO)[C@H](O)[C@H]
(O)[C@H]7O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)CC1

$$$$
C45H73NO16
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
alpha-Solasonine

>  <Product number>
83271

>  <CAS number>
19121-58-5

>  <Molecular formula>
C45H73NO16

>  <Molecular weight>
884.07

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83271

>  <SMILES>
OC1=CC=C(C(C(C=CC=C2)=C2C3=O)=O)C3=C1O

$$$$
C45H76O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Timosaponin B II

>  <Product number>
83272

>  <CAS number>
136656-07-0

>  <Molecular formula>
C45H76O19

>  <Molecular weight>
921.09

>  <Synonyms>
Prototimosaponin A III

>  <Class>
Isoprenoids

>  <Occurrence>
Anemarrhena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83272

>  <SMILES>
CC1(C)C[C@@H](C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)=O)C4CC[C@@]5(C)[C@]6(C)CC[C@@]7([H])[C@](C)(CO)[C@@H](O[C@]8([H])OC[C@H](O)[C@H](O)[C@H]8O)CC[C@]
7(C)[C@@]6([H])CC=C5[C@]4([H])C1

$$$$
C14H8O4
  cdxl220001092517452D

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  5  6  2  0        0
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  4  7  1  0        0
  7  8  1  0        0
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  1 15  1  0        0
  6 16  1  0        0
 10 17  2  0        0
  7 18  2  0        0
M  END
>  <Reference Substance (en)>
Alizarin

>  <Product number>
83274

>  <CAS number>
72-48-0

>  <Molecular formula>
C14H8O4

>  <Molecular weight>
240.22

>  <Synonyms>
1,2-Dihydroxyanthraquinone; 

>  <Class>
Quinones

>  <Occurrence>
Coprosma sp.
Galium sp.
Morinda sp.
Oldenlandia sp.
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83274

>  <SMILES>
OC1=C2C(C(C(C=C(C)C(O)=C3OC)=C3C2=O)=O)=CC(O)=C1OC

$$$$
C47H76O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Asperosaponin VI

>  <Product number>
83275

>  <CAS number>
39524-08-8

>  <Molecular formula>
C47H76O18

>  <Molecular weight>
929.11

>  <Synonyms>
Akebia saponin D; Leiyemudanoside A; Tauroside St-G0-1

>  <Class>
Isoprenoids

>  <Occurrence>
Akebia sp.
Anemone sp.
Dipsacus sp.
Hedera sp.
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83275

>  <SMILES>
O=C(O1)C=CC2=C1C(C[C@@H](C(C)(OC(/C(C)=C\C)=O)C)O3)=C3C=C2

$$$$
C17H14O7
  cdxl220001092517452D

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   -3.2149    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0        0
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  3  4  2  0        0
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 10  5  1  0        0
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  2 16  1  0        0
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  7 18  2  0        0
 13 19  1  0        0
 12 20  1  0        0
M  END
>  <Reference Substance (en)>
Aurantio-obtusin

>  <Product number>
83276

>  <CAS number>
67979-25-3

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83276

>  <SMILES>
OC1=CC(O)=C(C([C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C3=CC=C(O)C=C3)O4)=O)C4=C1

$$$$
C19H20O5
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
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    1.4252   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Columbianadin

>  <Product number>
83278

>  <CAS number>
5058-13-9

>  <Molecular formula>
C19H20O5

>  <Molecular weight>
328.36

>  <Synonyms>
Columbianedin; Columbianetin angelate; Zosimin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Camptotheca sp.
Cnidium sp.
Heracleum sp.
Oenanthe sp.
Peucedanum sp.
Zosimia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83278

>  <SMILES>
O=C(C(O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)=C(C2=CC=C(O)C=C2)O3)C(C3=C4)=C(O)C=C4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O

$$$$
C21H22O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Engeletin

>  <Product number>
83279

>  <CAS number>
572-31-6

>  <Molecular formula>
C21H22O10

>  <Molecular weight>
434.40

>  <Synonyms>
Dihydrokaempferol 3-rhamnoside; Engelitin

>  <Class>
Flavonoids

>  <Occurrence>
Smilax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83279

>  <SMILES>
CC1(C)CC[C@@]([C@@]2([H])C1)(CC[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])O[C@@H]([C@@H](O)[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C5(C)C)C(O)=O

$$$$
C27H30O14
  cdxl220001092517452D

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  3 24  1  1        0
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M  END
>  <Reference Substance (en)>
Kaempferitrin

>  <Product number>
83280

>  <CAS number>
482-38-2

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.53

>  <Synonyms>
Kaempferol 3,7-di-O-alpha-L-rhamnoside; Lespedin; Lespenephryl; 3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Asplenium sp.
Astrantia sp.
Eryngium sp.
Lotus sp.
Tagetes sp.
Tilia sp.
Trichosanthes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83280

>  <SMILES>
[H][C@@]1(N(C)CC2)CC3=CC=CC=C3C4=C1C2=CC(OC)=C4OC

$$$$
C41H64O13
  cdxl220001092517452D

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 54 55  2  0        0
 54 56  1  0        0
 57 58  2  0        0
 57 59  1  0        0
 26 54  1  1        0
  4 57  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
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  7  8  1  0        0
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 10  5  1  0        0
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 18 12  1  0        0
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 23 24  1  0        0
 24 25  1  0        0
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 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
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 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
  1 37  1  0        0
  1 38  1  0        0
  5 39  1  6        0
 27 40  1  6        0
 34 41  1  6        0
 31 42  1  6        0
 11 43  1  6        0
 18 44  1  6        0
  9 45  1  1        0
 12 46  1  1        0
 17 47  1  1        0
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 24 49  1  6        0
 35 50  1  1        0
 36 51  1  6        0
 19 52  1  0        0
 19 53  1  0        0
M  END
>  <Reference Substance (en)>
Momordin Ic

>  <Product number>
83281

>  <CAS number>
96990-18-0

>  <Molecular formula>
C41H64O13

>  <Molecular weight>
764.95

>  <Class>
Isoprenoids

>  <Occurrence>
Kochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83281

>  <SMILES>
OC(C=C1)=CC=C1C2=CC(C3=C(O)C(O)=C(O)C=C3O2)=O

$$$$
C19H21NO2
  cdxl220001092517452D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0        0
 22 23  1  0        0
 13 20  1  0        0
 14 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
  8 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
  8 18  1  1        0
 15 19  1  0        0
M  END
>  <Reference Substance (en)>
Nuciferine

>  <Product number>
83282

>  <CAS number>
475-83-2

>  <Molecular formula>
C19H21NO2

>  <Molecular weight>
295.38

>  <Synonyms>
1,2-Dimethoxy 6abeta-aporphine; Sanjoinine E

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Nelumbo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83282

>  <SMILES>
O[C@H]([C@H]1O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C(C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C5)=C5OC

$$$$
C15H10O6
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  1 19  1  0        0
  2 20  1  0        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
Scutellarein

>  <Product number>
83283

>  <CAS number>
529-53-3

>  <Molecular formula>
C15H10O6

>  <Molecular weight>
286.24

>  <Synonyms>
6-Hydroxyapigenin; 4',5,6,7-Tetrahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Oroxylum sp.
Plantago sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83283

>  <SMILES>
OC1=CC(O)=C(CC=C(C)C)C2=C1C(C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C(C4=CC=C(C=C4)OC)O2)=O

$$$$
C28H32O15
  cdxl220001092517452D

 44 48  0  0  1  0  0  0  0  0999 V2000
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  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
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 10  5  1  0        0
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 11 12  2  0        0
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 15 16  2  0        0
 16 11  1  0        0
 17  2  1  6        0
 18 19  1  0        0
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 22 17  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
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 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 28 30  1  1        0
 26 31  1  1        0
 31 32  1  0        0
 27 33  1  6        0
 29 34  1  6        0
 24 35  1  6        0
 19 36  1  6        0
 21 37  1  6        0
 20 38  1  1        0
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 37 39  1  0        0
  3 40  1  0        0
  7 41  2  0        0
 14 42  1  0        0
 18 17  1  0        0
M  END
>  <Reference Substance (en)>
Spinosin

>  <Product number>
83284

>  <CAS number>
72063-39-9

>  <Molecular formula>
C28H32O15

>  <Molecular weight>
608.55

>  <Synonyms>
Flavoayamenin

>  <Class>
Flavonoids

>  <Occurrence>
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83284

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(C=CC(C)(C)O4)C4=C3

$$$$
C27H30O10
  cdxl220001092517452D

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    0.6938   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
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 18 27  1  0        0
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 28 35  1  0        0
M  END
>  <Reference Substance (en)>
Icariside II

>  <Product number>
83286

>  <CAS number>
113558-15-9

>  <Molecular formula>
C27H30O10

>  <Molecular weight>
514.53

>  <Synonyms>
Baohuoside I; Icariin II

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83286

>  <SMILES>
CC1(C)CC[C@@]2(CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@]([C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1)(C)C(O)=O)C(O)=O

$$$$
C20H16O4
  cdxl220001092517452D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -3.2702    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1268   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
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 20 15  1  0        0
  7 21  2  0        0
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 19 23  1  0        0
 19 24  1  0        0
M  END
>  <Reference Substance (en)>
Corylin

>  <Product number>
83287

>  <CAS number>
53947-92-5

>  <Molecular formula>
C20H16O4

>  <Molecular weight>
320.35

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83287

>  <SMILES>
O=C(O1)C=CC(C1=C2)=C(C(CC(O)C(O)(C)C)=C2OC)OC

$$$$
C30H46O6
  cdxl220001092517452D

 39 43  0  0  1  0  0  0  0  0999 V2000
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 37 39  1  0        0
  3 34  1  0        0
 17 37  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
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 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
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 20 21  1  0        0
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  4 25  1  6        0
 10 26  1  6        0
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  3 30  1  1        0
  5 31  1  1        0
  9 32  1  1        0
 18 33  1  1        0
M  END
>  <Reference Substance (en)>
Medicagenic acid

>  <Product number>
83289

>  <CAS number>
599-07-5

>  <Molecular formula>
C30H46O6

>  <Molecular weight>
502.69

>  <Synonyms>
Castanogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Medicago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83289

>  <SMILES>
O=C(C=C1)OC2=C1C=C(C=CO3)C3=C2O

$$$$
C16H20O6
  cdxl220001092517452D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    2.8574    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0        0
 21 22  1  0        0
  3 19  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  2 12  1  0        0
 13 14  1  0        0
 13 15  1  0        0
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 14 17  1  0        0
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 13 12  1  0        0
M  END
>  <Reference Substance (en)>
Toddalolactone

>  <Product number>
83291

>  <CAS number>
134052-25-8

>  <Molecular formula>
C16H20O6

>  <Molecular weight>
308.33

>  <Class>
Phenylpropanes

>  <Occurrence>
Toddalia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83291

>  <SMILES>
O=C1C2=CC=CC=C2N/C1=C3C(C(C=CC=C4)=C4N/3)=O

$$$$
C11H6O4
  cdxl220001092517452D

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    1.1513    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  4 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  5  1  0        0
  8 14  2  0        0
  6 15  1  0        0
M  END
>  <Reference Substance (en)>
Xanthotoxol

>  <Product number>
83292

>  <CAS number>
2009-24-7

>  <Molecular formula>
C11H6O4

>  <Molecular weight>
202.17

>  <Synonyms>
8-Hydroxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Clausena sp.
Cnidium sp.
Notopterygium sp.
Saussurea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83292

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC(CC=C(C)C)=C(O)C=C3

$$$$
C16H10N2O2
  cdxl220001092517452D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -3.1108    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3963   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4123    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    0.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6819    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  7 10  2  0        0
  8 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  2  0        0
 13 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 14  1  0        0
M  END
>  <Reference Substance (en)>
Indigotin

>  <Product number>
83294

>  <CAS number>
482-89-3

>  <Molecular formula>
C16H10N2O2

>  <Molecular weight>
262.27

>  <Synonyms>
Indigo

>  <Class>
nitrogen-containing Compounds

>  <Occurrence>
Indigofera sp.
Isatis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83294

>  <SMILES>
CC(OC[C@@]12[C@]([C@@]([H])(OC(C)=O)C3[C@@](OC(C)=O)([H])[C@]2([H])OC(C)=O)(O[C@@]34C)[C@](C)(O)[C@]([H])(OC([C@H](C)CCC5=NC=CC=C5C(OC4)=O)=O)[C@](OC(C6=CC=CC=C6)=O)([H])[C@@]1([H])OC(C)=O)=O

$$$$
C20H18O4
  cdxl220001092517452D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5005    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7860    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
  7 12  2  0        0
  1 13  1  0        0
 11 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 11  1  0        0
 16 19  1  0        0
 15 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Neobavaisoflavone

>  <Product number>
83295

>  <CAS number>
41060-15-5

>  <Molecular formula>
C20H18O4

>  <Molecular weight>
322.36

>  <Class>
Flavonoids

>  <Occurrence>
Erythrina sp.
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83295

>  <SMILES>
O=C(/C=C(C)/CC)O[C@@H]1CC(C(C)C)[C@@]([C@]([C@@H](C)OC(C)=O)([H])C(C2)=O)([H])[C@]2([H])C1=C

$$$$
C43H49NO18
  cdxl220001092517452D

 68 73  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
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 16 18  1  0        0
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 18 20  1  0        0
 21 22  1  0        0
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 31 32  2  0        0
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 27 34  1  0        0
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 63 64  1  0        0
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  2 30  1  6        0
  2 28  1  1        0
  1 27  1  1        0
  1 29  1  6        0
  6 26  1  1        0
  6 25  1  6        0
  5 11  1  1        0
 10 16  1  1        0
 10 17  1  6        0
  9 21  1  1        0
  9 68  1  6        0
  8 56  1  0        0
 56 57  1  6        0
  4 55  1  6        0
  3 54  1  6        0
  3 53  1  1        0
  7 63  1  6        0
  7 62  1  1        0
 56 55  1  1        0
 59 60  1  0        0
 56 60  1  1        0
M  END
>  <Reference Substance (en)>
Wilforine

>  <Product number>
83298

>  <CAS number>
11088-09-8

>  <Molecular formula>
C43H49NO18

>  <Molecular weight>
867.86

>  <Synonyms>
26-Deoxywilfordine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83298

>  <SMILES>
[H][C@@]12[C@@]3([H])[C@@H](CC)[C@@]4([H])[C@@]([C@H](C)C(O4)=O)([H])[C@@]1([H])C[C@]([C@@]5([H])OC([C@@H](C)C5)=O)([H])N2CCCC3

$$$$
C23H34O5
  cdxl220001092517452D

 31 32  0  0  1  0  0  0  0  0999 V2000
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  4 29  1  6        0
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M  END
>  <Reference Substance (en)>
Tussilagone

>  <Product number>
83299

>  <CAS number>
104012-37-5

>  <Molecular formula>
C23H34O5

>  <Molecular weight>
390.52

>  <Class>
Isoprenoids

>  <Occurrence>
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83299

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C22H33NO4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Tuberostemonine

>  <Product number>
83300

>  <CAS number>
6879-01-2

>  <Molecular formula>
C22H33NO4

>  <Molecular weight>
375.51

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Stemona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83300

>  <SMILES>
O=C1C(O)=C(C)C2=CC=C([C@](CC[C@]3(C)[C@@]4([H])C[C@@](C(OC)=O)(C)CC3)(C)[C@@]4(C)CC5)[C@]5(C)C2=C1

$$$$
C27H30O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rhoifolin

>  <Product number>
83302

>  <CAS number>
17306-46-6

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.53

>  <Synonyms>
Apigenin 7-O-beta-D-neohesperidoside; Rhoifoloside; 4',5,7-Trihydroxyflavone 7-neohesperidoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Uraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83302

>  <SMILES>
O=C(O[C@H]1[C@H](O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H]1CO)/C=C/C4=CC=C(O)C(O)=C4

$$$$
C30H40O4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Pristimerin

>  <Product number>
83303

>  <CAS number>
1258-84-0

>  <Molecular formula>
C30H40O4

>  <Molecular weight>
464.64

>  <Synonyms>
Celastrol methyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Catha sp.
Celastrus sp.
Hippocratea sp.
Maytenus sp.
Salacia sp.
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83303

>  <SMILES>
O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(/C=C/C3=CC=C(O)C(O)=C3)=O)[C@@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)O[C@H]1OCCC5=CC(O)=C(O)C=C5

$$$$
C29H36O16
  cdxl220001092517452D

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 24 45  1  1        0
 23 46  1  1        0
M  END
>  <Reference Substance (en)>
Plantamajoside

>  <Product number>
83304

>  <CAS number>
104777-68-6

>  <Molecular formula>
C29H36O16

>  <Molecular weight>
640.60

>  <Synonyms>
Plantamoside; Purpureaside A

>  <Class>
Phenylpropanes

>  <Occurrence>
Plantago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83304

>  <SMILES>
OC(C=C1)=C(O)C=C1C2=CC(C3=C(O)C(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3O2)=O

$$$$
C35H46O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Poliumoside

>  <Product number>
83305

>  <CAS number>
94079-81-9

>  <Molecular formula>
C35H46O19

>  <Molecular weight>
770.74

>  <Class>
Phenylpropanes

>  <Occurrence>
Buddleja sp.
Callicarpa sp.
Cistanche sp.
Plantago sp.
Teucrium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83305

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@]5([C@]4([H])[C@H](C(C)=C)CC5)C(O)=O)([H])[C@]1(C)CO

$$$$
C22H22O12
  cdxl220001092517452D

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 16 11  1  0        0
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 13 18  1  0        0
  7 19  2  0        0
  3 20  1  0        0
  1 21  1  0        0
 22 21  1  6        0
 22 23  1  0        0
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M  END
>  <Reference Substance (en)>
Nepetin 7-glucoside

>  <Product number>
83306

>  <CAS number>
569-90-4

>  <Molecular formula>
C22H22O12

>  <Molecular weight>
478.41

>  <Synonyms>
Eupafolin 7-O-beta-glucoside; 6-Methoxyluteolin 7-glucoside; Nepetrin; Nepitrin; 3',4',5,7-Tetrahydroxy 6-methoxyflavone 7-beta-D-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Arnica sp.
Inula sp.
Plantago sp.
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83306

>  <SMILES>
OC1=C(O)C=C(C[C@@](O)(COC2=C3C=CC(O)=C2)[C@]43[H])C4=C1

$$$$
C30H48O4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Anemosapogenin

>  <Product number>
83307

>  <CAS number>
85999-40-2

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.71

>  <Synonyms>
23-Hydroxybetulinic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Oplopanax sp.
Paeonia sp.
Pulsatilla sp.
Rourea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83307

>  <SMILES>
O=C1O[C@H](C2=COC=C2)C[C@]3(C)[C@@]1([H])CC[C@]([C@]4(O)C=C5)(C)[C@@]3([H])[C@]5([H])OC4=O

$$$$
C16H14O5
  cdxl220001092517452D

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  7  8  1  0        0
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  1 10  1  0        0
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  9 12  1  1        0
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M  END
>  <Reference Substance (en)>
Brazilin

>  <Product number>
83310

>  <CAS number>
474-07-7

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Class>
Flavonoids

>  <Occurrence>
Caesalpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83310

>  <SMILES>
OC1=CC=C(CCO[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](OC(/C=C/C4=CC=C(O)C(O)=C4)=O)[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]2O)C=C1O

$$$$
C20H22O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Columbin

>  <Product number>
83311

>  <CAS number>
546-97-4

>  <Molecular formula>
C20H22O6

>  <Molecular weight>
358.39

>  <Class>
Isoprenoids

>  <Occurrence>
Jateorhiza sp.
Tinospora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83311

>  <SMILES>
C[C@@H]1[C@@](O)(C)C(OC(C2=CC=CC=C2)=O)C3=C(C(OC)=C(OCO4)C4=C3)C5=C(C=C(C(OC)=C5OC)OC)C1

$$$$
C34H44O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Forsythoside B

>  <Product number>
83313

>  <CAS number>
81525-13-5

>  <Molecular formula>
C34H44O19

>  <Molecular weight>
756.71

>  <Class>
Phenylpropanes

>  <Occurrence>
Ballota sp.
Forsythia sp.
Marrubium sp.
Phlomis sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83313

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC=C(O)C=C4)=C1

$$$$
C30H32O9
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Gomisin G

>  <Product number>
83314

>  <CAS number>
62956-48-3

>  <Molecular formula>
C30H32O9

>  <Molecular weight>
536.58

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83314

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(CC=C(C)C)=C2OC(C4=CC=C(C=C4)OC)=C1O

$$$$
C22H22O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Hispidulin 7-glucoside

>  <Product number>
83315

>  <CAS number>
17680-84-1

>  <Molecular formula>
C22H22O11

>  <Molecular weight>
462.41

>  <Synonyms>
Dinatin 7-glucoside; Hispiduloside; Homoplantaginin; 6-Methoxyapigenin 7-glucoside; 6-Methylscutellarein 7-glucoside; Salvitin 7-glucoside; Scutellarein 6-methyl ether 7-glucoside; 4',5,7-Trihydroxy 6
-methoxyflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Arnica sp.
Centaurea sp.
Cirsium sp.
Gnaphalium sp.
Plantago sp.
Rosmarinus sp.
Salvia sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83315

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)C2=CC=C(O)C(CC=C(C)C)=C2O

$$$$
C27H30O11
  cdxl220001092517452D

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   -2.5006    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0        0
 17 37  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
  3 12  1  0        0
  1 13  1  0        0
  9 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 20 13  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
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 25 20  1  0        0
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 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
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 31 32  1  0        0
 32 33  2  0        0
  8 34  1  0        0
 33 35  1  0        0
 33 36  1  0        0
M  END
>  <Reference Substance (en)>
Icariside I

>  <Product number>
83316

>  <CAS number>
56725-99-6

>  <Molecular formula>
C27H30O11

>  <Molecular weight>
530.53

>  <Synonyms>
Icariin I

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83316

>  <SMILES>
[H][C@]12[C@]([C@@H](C3=CC(OC)=C(C(OC)=C3)OC)OC2)([H])CO[C@@H]1C4=CC=C(C(OC)=C4)OC

$$$$
C20H20O4
  cdxl220001092517452D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  7 10  2  0        0
  2 11  1  0        0
  3 12  1  0        0
  4 13  1  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 15 17  1  0        0
  9 18  1  0        0
 18 19  2  0        0
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 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 21 24  1  0        0
M  END
>  <Reference Substance (en)>
Isobavachalcone

>  <Product number>
83317

>  <CAS number>
20784-50-3

>  <Molecular formula>
C20H20O4

>  <Molecular weight>
324.38

>  <Synonyms>
Corylifolinin; Isobacachalcone

>  <Class>
Flavonoids

>  <Occurrence>
Angelica sp.
Erythrina sp.
Glycyrrhiza sp.
Morus sp.
Piper sp.
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83317

>  <SMILES>
C/C(CC(C=C(C)C)O)=C\COC1=C2C(OC(C=C2)=O)=CC3=C1C=CO3

$$$$
C23H28O7
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
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 23 24  1  0        0
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 31 32  1  0        0
  6 23  1  0        0
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  6  1  1  0        0
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  7  8  1  0        0
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  9 10  1  0        0
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 11  7  1  0        0
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 20 15  1  0        0
 11 21  1  6        0
 10 22  1  6        0
 12 15  1  6        0
M  END
>  <Reference Substance (en)>
Magnolin

>  <Product number>
83319

>  <CAS number>
31008-18-1

>  <Molecular formula>
C23H28O7

>  <Molecular weight>
416.47

>  <Synonyms>
Medioresinol dimethyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Magnolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83319

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C21H22O5
  cdxl220001092517452D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  1 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  2  1  0        0
  6 14  1  0        0
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 20 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
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  8 26  2  0        0
M  END
>  <Reference Substance (en)>
Notopterol

>  <Product number>
83320

>  <CAS number>
88206-46-6

>  <Molecular formula>
C21H22O5

>  <Molecular weight>
354.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Notopterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83320

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1[C@H]5[C@H](O)[C@@H](O)[C@@H](O)CO5

$$$$
C26H28O14
  cdxl220001092517452D

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  6  1  1  0        0
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  3  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
  9 13  2  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
  6 21  1  6        0
  2 22  1  6        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
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 22 30  1  0        0
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 33 34  1  0        0
 34 22  1  0        0
 31 35  1  6        0
 32 36  1  6        0
 30 37  1  1        0
 25 38  1  1        0
 23 39  1  1        0
 28 40  1  0        0
M  END
>  <Reference Substance (en)>
Isoschaftoside

>  <Product number>
83324

>  <CAS number>
52012-29-0

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
Apigenin 6-C-alpha-L-arabinoside 8-C-beta-D-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Ceratonia sp.
Glycine sp.
Glycyrrhiza sp.
Crataegus sp.
Ficus sp.
Passiflora sp.
Ruscus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83324

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C=C2OC(C3=CC(O)=C(O)C=C3)=C1

$$$$
C26H28O14
  cdxl220001092517452D

 40 44  0  0  1  0  0  0  0  0999 V2000
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 23 24  1  0        0
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 28 35  1  1        0
 30 34  1  1        0
 29 33  1  6        0
 31 39  1  6        0
 39 40  1  0        0
M  END
>  <Reference Substance (en)>
Schaftoside

>  <Product number>
83325

>  <CAS number>
51938-32-0

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
Apigenin 8-C-alpha-L-arabinoside 6-C-beta-D-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Arisaema sp.
Achillea sp.
Cydonia sp.
Glycyrrhiza sp.
Passiflora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83325

>  <SMILES>
OC(C)(C)[C@H]1OC2([C@]3([H])[C@H](C)C[C@]1(O2)[H])[C@H](O)[C@]4(C)[C@]3(C)CC[C@]5(C6)[C@@]4([H])CC[C@]7([H])[C@]56CC[C@H](O[C@]8([H])OC[C@H](O)[C@H](O)[C@H]8O)C7(C)C

$$$$
C16H12O7
  cdxl220001092517452D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2148    0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  2 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
  3 12  1  0        0
  1 13  1  0        0
  9 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
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 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 16 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Nepetin

>  <Product number>
83327

>  <CAS number>
520-11-6

>  <Molecular formula>
C16H12O7

>  <Molecular weight>
316.27

>  <Synonyms>
Eupafolin; 6-Methoxyluteolin; 3',4',5,7-Tetrahydroxy 6-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Arnica sp.
Artemisia sp.
Baccharis sp.
Centaurea sp.
Cirsium sp.
Eupatorium sp.
Inula sp.
Lippia sp.
Salvia sp.
Scutellaria sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83327

>  <SMILES>
OC(C)(C)[C@H]1OC2([C@]3([H])[C@H](C)C[C@]1(O2)[H])[C@H](O)[C@]4(C)[C@]3(C)CC[C@]5(C6)[C@@]4([H])CC[C@]7([H])[C@]56CC[C@H](O[C@]8([H])OC[C@@H](O)[C@H](O)[C@H]8O)C7(C)C

$$$$
C35H56O9
  cdxl220001092517452D

 49 56  0  0  1  0  0  0  0  0999 V2000
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 17 30  1  6        0
  2 31  1  1        0
 15 32  1  6        0
  1 33  1  6        0
  8 34  1  6        0
  6 35  1  1        0
  5 36  1  1        0
  7 36  1  1        0
 13 37  1  1        0
 14 38  1  0        0
 14 39  1  0        0
 37 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
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 45 40  1  0        0
 40 46  1  6        0
 45 47  1  6        0
 44 49  1  1        0
 43 48  1  1        0
M  END
>  <Reference Substance (en)>
Cimigenol 3-alpha-L-arabinoside

>  <Product number>
83329

>  <CAS number>
256925-92-5

>  <Molecular formula>
C35H56O9

>  <Molecular weight>
620.83

>  <Synonyms>
Cimicifugoside M; Cimiracemoside C

>  <Class>
Isoprenoids

>  <Occurrence>
Actaea sp.
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83329

>  <SMILES>
O=C(OCC[C@@H]1[C@H](C=C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(OC)=O)C3=CC(O)=C(O)C(O)=C3

$$$$
C35H56O9
  cdxl220001092517452D

 49 56  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Cimigenol 3-beta-D-xyloside

>  <Product number>
83330

>  <CAS number>
27994-11-2

>  <Molecular formula>
C35H56O9

>  <Molecular weight>
620.83

>  <Synonyms>
Cimicifugol xyloside; Cimigenoside; Cimigoside

>  <Class>
Isoprenoids

>  <Occurrence>
Actaea sp.
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83330

>  <SMILES>
CC(O1)(C)[C@@H](OC(C=C(C)C)=O)CC(C1=C2)=CC3=C2OC(C=C3)=O

$$$$
C24H30O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Cornuside

>  <Product number>
83331

>  <CAS number>
131189-57-6

>  <Molecular formula>
C24H30O14

>  <Molecular weight>
542.49

>  <Class>
Tannins

>  <Occurrence>
Cornus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83331

>  <SMILES>
OC(C(OC)=C(C=CC(O1)=O)C1=C2)=C2OC

$$$$
C19H20O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Decursin

>  <Product number>
83333

>  <CAS number>
5928-25-6

>  <Molecular formula>
C19H20O5

>  <Molecular weight>
328.36

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/daigremontianin-86963

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C1)OC

$$$$
C11H10O5
  cdxl220001092517452D

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  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
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  9 10  1  0        0
 10  5  1  0        0
  2 11  1  0        0
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M  END
>  <Reference Substance (en)>
Fraxinol

>  <Product number>
83334

>  <CAS number>
486-28-2

>  <Molecular formula>
C11H10O5

>  <Molecular weight>
222.20

>  <Synonyms>
6-Hydroxy 5,7-dimethoxycoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Fraxinus sp.
Lobelia sp.
Pelargonium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83334

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=C(C4=CC=C(O)C(OC)=C4)O5)=O)C5=C1

$$$$
C16H12O6
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7860   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5005    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  2 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
  9 13  2  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Hispidulin

>  <Product number>
83335

>  <CAS number>
1447-88-7

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
Dinatin; 6-Methoxyapigenin; 6-Methylscutellarein; Salvitin; Scutellarein 6-methyl ether; 4',5,7-Trihydroxy 6-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Arnica sp.
Baccharis sp.
Centaurea sp.
Cirsium sp.
Gnaphalium sp.
Helenium sp.
Inula sp.
Plantago sp.
Rosmarinus sp.
Salvia sp.
Saussurea sp.
Scutellaria sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83335

>  <SMILES>
OC1=C(C(CCC2=CC=C(O)C=C2)=O)C(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=C1

$$$$
C28H32O16
  cdxl220001092517452D

 44 48  0  0  1  0  0  0  0  0999 V2000
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 10  5  1  0        0
  1 11  1  0        0
  3 12  1  0        0
  7 13  2  0        0
  8 14  1  0        0
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 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 14 22  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 23 28  1  1        0
 25 29  1  1        0
 24 30  1  6        0
 26 31  1  6        0
 31 32  1  0        0
 33 32  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 34 39  1  1        0
 35 40  1  1        0
 37 41  1  1        0
 36 42  1  6        0
M  END
>  <Reference Substance (en)>
Isorhamnetin 3-rutinoside

>  <Product number>
83337

>  <CAS number>
604-80-8

>  <Molecular formula>
C28H32O16

>  <Molecular weight>
624.55

>  <Synonyms>
Isorhamnetol 3-rutinoside; 3'-Methylquercetin 3-rutinoside; Narcissin; Narcissoside; Quercetin 3'-methyl ether 3-rutinoside; 3-Rutinosylisorhamnetin; 3,4',5,7-Tetrahydroxy 3'-methoxyflavone 3-rutinosi
de

>  <Class>
Flavonoids

>  <Occurrence>
Aethusa sp.
Calendula sp.
Castanea sp.
Crinum sp.
Cucurbita sp.
Herniaria sp.
Hippeastrum sp.
Leucojum sp.
Lilium sp.
Lycoris sp.
Mercurialis sp.
Narcissus sp.
Potentilla sp.
Ruscus sp.
Solidago sp.
S
elenicereus sp.
Simmondsia sp.
Sternbergia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83337

>  <SMILES>
O[C@H]([C@H](O)[C@@H](O)[C@H](C)O1)[C@@H]1OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OC3=CC(O)=C(C(C[C@@H](C4=CC=C(O)C=C4)O5)=O)C5=C3

$$$$
C27H34O14
  cdxl220001092517452D

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 24 28  1  6        0
 27 29  1  0        0
 29 30  1  0        0
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 31 32  1  0        0
 32 33  1  0        0
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 31 36  1  1        0
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 29 38  1  1        0
 32 39  1  6        0
 25 40  1  1        0
 23 41  1  1        0
 41 42  1  0        0
M  END
>  <Reference Substance (en)>
Naringin dihydrochalcone

>  <Product number>
83338

>  <CAS number>
18916-17-1

>  <Molecular formula>
C27H34O14

>  <Molecular weight>
582.56

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83338

>  <SMILES>
O=C(OC)C1=CO[C@@H](O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@]3([H])[C@]1(O)[C@H](O)[C@H]4[C@]3(C)O4

$$$$
C27H32O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Narirutin

>  <Product number>
83339

>  <CAS number>
14259-46-2

>  <Molecular formula>
C27H32O14

>  <Molecular weight>
580.54

>  <Synonyms>
Isonaringin; Naringenin 7-rutinoside; 4',5,7-Trihydroxyflavanone 7-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Monarda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83339

>  <SMILES>
O[C@H]1[C@@H](C2=CC(O)=C(O)C3=C2C=C([C@H]4OC(C=C(O)C=C5O)=C5C[C@H]4O)C=C(O)C3=O)OC6=CC(O)=CC(O)=C6C1

$$$$
C17H24O12
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
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  6  1  2  0        0
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  3 17  1  6        0
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M  END
>  <Reference Substance (en)>
Sesamoside

>  <Product number>
83340

>  <CAS number>
117479-87-5

>  <Molecular formula>
C17H24O12

>  <Molecular weight>
420.37

>  <Class>
Isoprenoids

>  <Occurrence>
Lamiophlomis sp.
Phlomis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83340

>  <SMILES>
O=C1C(O)=CC([C@@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)CC(C(O)=CC(O)=C4)=C4O2)=CC(C1=C(O)C(O)=C5)=C5[C@@H]6[C@H](O)CC7=C(O)C=C(O)C=C7O6

$$$$
C29H24O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Theaflavin

>  <Product number>
83341

>  <CAS number>
4670-05-7

>  <Molecular formula>
C29H24O12

>  <Molecular weight>
564.50

>  <Synonyms>
Theaflavin 1

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83341

>  <SMILES>
O=C(C1=CC(O)=C(O)C(O)=C1)O[C@H]2[C@H](C3=CC(O)=C(O)C4=C3C=C([C@@H]5[C@H](O)CC6=C(C=C(O)C=C6O)O5)C=C(O)C4=O)OC7=CC(O)=CC(O)=C7C2

$$$$
C36H28O16
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Theaflavin 3-gallate

>  <Product number>
83342

>  <CAS number>
30462-34-1

>  <Molecular formula>
C36H28O16

>  <Molecular weight>
716.61

>  <Synonyms>
Theaflavin 2; Theaflavin 2A; Theaflavin monogallate A

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83342

>  <SMILES>
OC1=CC(C(O[C@H]2[C@@H](C3=C4C(C(C(O)=CC([C@@H]5[C@H](OC(C6=CC(O)=C(O)C(O)=C6)=O)CC(C(O)=CC(O)=C7)=C7O5)=C4)=O)=C(O)C(O)=C3)OC(C=C(O)C=C8O)=C8C2)=O)=CC(O)=C1O

$$$$
C36H28O16
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Theaflavin 3'-gallate

>  <Product number>
83343

>  <CAS number>
28543-07-9

>  <Molecular formula>
C36H28O16

>  <Molecular weight>
716.61

>  <Synonyms>
Theaflavin 2B; Theaflavin monogallate B

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83343

>  <SMILES>
CC1(C)C/C=C(C)\CC/C=C(C)\C/C=C/1

$$$$
C43H32O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Theaflavin 3,3'-digallate

>  <Product number>
83344

>  <CAS number>
30462-35-2

>  <Molecular formula>
C43H32O20

>  <Molecular weight>
868.72

>  <Synonyms>
Theaflavin 3

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83344

>  <SMILES>
CC1=CC=C(C(C)C)C=C1OC

$$$$
C15H24
  cdxl220001092517452D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.5987    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  5  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  2  0        0
 10 12  1  0        0
 10 13  1  0        0
  5 14  1  0        0
  1 15  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Humulene

>  <Product number>
83351

>  <CAS number>
6753-98-6

>  <Molecular formula>
C15H24

>  <Molecular weight>
204.36

>  <Synonyms>
alpha-Caryophyllene

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Angelica sp.
Dictamnus sp.
Juniperus sp.
Nepeta sp.
Orthosiphon sp.
Salvia sp.
Syzygium sp.
Teucrium sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83351

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC=C(C=C2)OC)O3)=O)C3=C1OC)OC

$$$$
C11H16O
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0716    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3571    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7857   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  6 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  8 10  1  0        0
M  END
>  <Reference Substance (en)>
Carvacrol methyl ether

>  <Product number>
83363

>  <CAS number>
6379-73-3

>  <Molecular formula>
C11H16O

>  <Molecular weight>
164.25

>  <Synonyms>
5-Isopropyl 2-methylanisole; 2-Methoxy p-cymol; Methylcarvacrol

>  <Class>
Isoprenoids

>  <Occurrence>
Origanum sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83363

>  <SMILES>
OC1=CC(O)=C([C@@H]2[C@@H](O)[C@@H](C3=CC=C(O)C(O)=C3)OC4=C2C(O)=CC(O)=C4[C@@H]5[C@@H](O)[C@@H](C6=CC=C(O)C(O)=C6)OC7=C5C(O)=CC(O)=C7[C@H]8C9=C(O)C=C(O)C=C9O[C@H](C%10=CC(O)=C(O)C=C%10)[C@@H]8O)C%11=C1
C[C@@H](O)[C@@H](C%12=CC=C(O)C(O)=C%12)O%11

$$$$
C18H16O7
  cdxl220001092517452D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   -3.5721   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 14 20  1  0        0
  2 22  1  0        0
  6 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Nevadensin

>  <Product number>
83365

>  <CAS number>
10176-66-6

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
5,7-Dihydroxy 4',6,8-trimethoxyflavone; Pedunculin

>  <Class>
Flavonoids

>  <Occurrence>
Gardenia sp.
Helianthus sp.
Limnophila sp.
Lysionotus sp.
Mentha sp.
Ocimum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83365

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@]4([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C5=CC=C(O)C(O)=C5)=C1

$$$$
C60H50O24
  cdxl220001092517452D

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 75 80  1  0        0
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 29 82  1  0        0
 50 83  1  0        0
 48 84  1  0        0
 12 20  1  6        0
  7  5  1  6        0
M  END
>  <Reference Substance (en)>
Cinnamtannin A2

>  <Product number>
83372

>  <CAS number>
86631-38-1

>  <Molecular formula>
C60H50O24

>  <Molecular weight>
1155.04

>  <Synonyms>
Cinnamtannin I; Epicatechin tetramer

>  <Class>
Tannins

>  <Occurrence>
Cinnamomum sp.
Cola sp.
Crataegus sp.
Glycine sp.
Malus sp.
Prunus sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83372

>  <SMILES>
O=C([C@@H]1CCCN1)O

$$$$
C27H26O18
  cdxl220001092517452D

 46 50  0  0  1  0  0  0  0  0999 V2000
   -0.3163   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8272   -2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5416   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9703    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8272   -3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3989    0.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    1.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4938    0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9177    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -0.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    1.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    2.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    3.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    3.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -3.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -3.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  2  0        0
 41 43  1  0        0
 44 45  2  0        0
 44 46  1  0        0
 32 41  1  1        0
 26 44  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  4  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
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 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
 15 21  1  0        0
 22 19  1  6        0
 22 23  1  0        0
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 24 25  1  0        0
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 27 22  1  0        0
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 23 29  1  1        0
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 31 32  1  0        0
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 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 35 36  1  6        0
 30 37  1  6        0
 33 38  1  6        0
 34 39  1  1        0
 24 40  1  6        0
M  END
>  <Reference Substance (en)>
Luteolin 7-diglucuronide

>  <Product number>
83412

>  <CAS number>
96400-45-2

>  <Molecular formula>
C27H26O18

>  <Molecular weight>
638.49

>  <Synonyms>
3',4',5,7-Tetrahydroxyflavone 7-diglucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Medicago sp.
Origanum sp.
Perilla sp.
Scutellaria sp.
Secale sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83412

>  <SMILES>
NCCCC(O)=O

$$$$
C5H9NO2
  cdxl220001092517452D

  8  8  0  0  1  0  0  0  0  0999 V2000
   -1.2649   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0        0
  6  8  1  0        0
  4  6  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
M  END
>  <Reference Substance (en)>
L-Proline

>  <Product number>
83414

>  <CAS number>
147-85-3

>  <Molecular formula>
C5H9NO2

>  <Molecular weight>
115.13

>  <Synonyms>
(S)-2-Carboxypyrrolidine; (S)-2-Pyrrolidinecarboxylic acid

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83414

>  <SMILES>
OC(C1=C(C=C2C(C)C)CC[C@@]3([H])C(C)(C)CCC[C@@]31C(O)=O)=C2OC

$$$$
C4H9NO2
  cdxl220001092517452D

  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.4292   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0        0
  5  7  1  0        0
  4  5  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
M  END
>  <Reference Substance (en)>
?-Aminobutyric acid

>  <Product number>
83415

>  <CAS number>
56-12-2

>  <Molecular formula>
C4H9NO2

>  <Molecular weight>
103.12

>  <Synonyms>
4-Aminobutanoic acid; 4-Aminobutyric acid; 3-Carboxypropylamine; GABA

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83415

>  <SMILES>
CC(C/C=C(C)\CC/C=C1/C)(C)/C=C/C1=O

$$$$
C21H30O4
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  2  0        0
 24 26  1  0        0
 13 22  1  0        0
  5 24  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
 14 15  1  0        0
 12 16  1  0        0
 16 17  1  0        0
 16 18  1  0        0
  4 19  1  6        0
  3 20  1  0        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
12-O-Methylcarnosic acid

>  <Product number>
83416

>  <CAS number>
62201-71-2

>  <Molecular formula>
C21H30O4

>  <Molecular weight>
346.47

>  <Synonyms>
Carnosic acid 12-methyl ether; 12-Methoxycarnosic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83416

>  <SMILES>
OC1=C2C(OCO2)=C3C(C=CC(O3)=O)=C1

$$$$
C15H22O
  cdxl220001092517452D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0899    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -1.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11  2  1  0        0
  4 12  1  0        0
  4 13  1  0        0
  1 14  1  0        0
 11 15  2  0        0
 10 16  1  0        0
M  END
>  <Reference Substance (en)>
Zerumbone

>  <Product number>
83418

>  <CAS number>
471-05-6

>  <Molecular formula>
C15H22O

>  <Molecular weight>
218.34

>  <Class>
Isoprenoids

>  <Occurrence>
Curcuma sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83418

>  <SMILES>
O=C(O[C@@]1([H])[C@@]2([H])C(COC([C@@]3(C)[C@]4(O3)CO)=O)=CCN2CC1)/C(C4)=C\C

$$$$
C10H6O5
  cdxl220001092517452D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.4486   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  2  2  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  2 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  1  1  0        0
  3 14  1  0        0
  9 15  2  0        0
M  END
>  <Reference Substance (en)>
Artemicapin C

>  <Product number>
83419

>  <CAS number>
334007-19-1

>  <Molecular formula>
C10H6O5

>  <Molecular weight>
206.15

>  <Class>
Phenylpropanes

>  <Occurrence>
Artemisia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83419

>  <SMILES>
O=C(O[C@@]1([H])[C@@]2([H])C(COC([C@@]3(C)[C@]4(O3)CO)=O)=CC[N+]2([O-])CC1)/C(C4)=C\C

$$$$
C18H23NO6
  cdxl220001092517452D

 27 30  0  0  1  0  0  0  0  0999 V2000
   -1.0717    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    2.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  3  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  5  1  0        0
  9 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 11  2  0        0
 10 16  1  0        0
 13 16  1  0        0
 16 14  1  0        0
  2 17  2  0        0
  7 18  2  0        0
  4 19  1  0        0
 19 20  1  0        0
  8 21  1  0        0
  4 22  1  6        0
  8 22  1  1        0
  1 23  2  0        0
 23 24  1  0        0
  9 25  1  6        0
 10 26  1  6        0
  1 27  1  0        0
 27  4  1  0        0
M  END
>  <Reference Substance (en)>
Erucifoline

>  <Product number>
83432

>  <CAS number>
40158-95-0

>  <Molecular formula>
C18H23NO6

>  <Molecular weight>
349.38

>  <Synonyms>
Alkaloid S-C; Erucifoline A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83432

>  <SMILES>
C[C@@H]([C@](O)(C)C(OCC1=CCN2[C@@]1([H])[C@](CC2)([H])OC3=O)=O)C[C@@]43[C@H](C)O4

$$$$
C18H23NO7
  cdxl220001092517452D

 28 31  0  0  1  0  0  0  0  0999 V2000
   -1.0717    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.9932    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    2.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8182    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  3  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  5  1  0        0
  9 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 11  2  0        0
 10 16  1  0        0
 13 16  1  0        0
 16 14  1  0        0
  2 17  2  0        0
  7 18  2  0        0
  4 19  1  0        0
 19 20  1  0        0
  8 21  1  0        0
  4 22  1  6        0
  8 22  1  1        0
  1 23  2  0        0
 23 24  1  0        0
  9 25  1  6        0
 10 26  1  6        0
  1 27  1  0        0
 27  4  1  0        0
 16 28  1  0        0
M  CHG  2  16   1  28  -1
M  END
>  <Reference Substance (en)>
Erucifoline N-oxide

>  <Product number>
83433

>  <CAS number>
123864-94-8

>  <Molecular formula>
C18H23NO7

>  <Molecular weight>
365.38

>  <Synonyms>
Erucifoline A N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83433

>  <SMILES>
C[C@@H]([C@](O)(C)C(OCC1=CC[N+]2([O-])[C@@]1([H])[C@](CC2)([H])OC3=O)=O)C[C@@]43[C@H](C)O4

$$$$
C18H25NO6
  cdxl220001092517452D

 27 30  0  0  1  0  0  0  0  0999 V2000
   -1.9879    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    1.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -0.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  6  1  0        0
  8  1  1  6        0
  2 13  1  6        0
  3 14  1  6        0
  3 15  1  1        0
  7 16  2  0        0
 10 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 11  1  0        0
 12 20  1  0        0
 20 21  1  0        0
 21 19  1  0        0
 12 22  1  1        0
 11 23  1  1        0
  8 24  1  0        0
 24 25  1  0        0
 25  8  1  0        0
 24 26  1  1        0
  4 27  2  0        0
  8  7  1  1        0
M  END
>  <Reference Substance (en)>
Jacobine

>  <Product number>
83434

>  <CAS number>
6870-67-3

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crassocephalum sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83434

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(C([C@H](C)[C@@H](C)[C@](O)(C)C2=O)=C)=O)[H]

$$$$
C18H25NO7
  cdxl220001092517452D

 28 31  0  0  1  0  0  0  0  0999 V2000
   -2.1151    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    0.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    1.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    0.3652    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0036    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -0.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    0.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.7314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  6  1  0        0
  8  1  1  6        0
  2 13  1  6        0
  3 14  1  6        0
  3 15  1  1        0
  7 16  2  0        0
 10 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 11  1  0        0
 12 20  1  0        0
 20 21  1  0        0
 21 19  1  0        0
 12 22  1  1        0
 11 23  1  1        0
  8 24  1  0        0
 24 25  1  0        0
 25  8  1  0        0
 24 26  1  1        0
  4 27  2  0        0
  8  7  1  1        0
 19 28  1  0        0
M  CHG  2  19   1  28  -1
M  END
>  <Reference Substance (en)>
Jacobine N-oxide

>  <Product number>
83435

>  <CAS number>
38710-25-7

>  <Molecular formula>
C18H25NO7

>  <Molecular weight>
367.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crassocephalum sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83435

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(C([C@H](C)[C@@H](C)[C@](O)(C)C2=O)=C)=O)[H]

$$$$
C18H25NO5
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.8730    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    0.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 13 23  2  0        0
 12 24  2  0        0
  6 16  1  0        0
 14 25  1  6        0
 15 26  1  1        0
M  END
>  <Reference Substance (en)>
Senecivernine

>  <Product number>
83436

>  <CAS number>
72755-25-0

>  <Molecular formula>
C18H25NO5

>  <Molecular weight>
335.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83436

>  <SMILES>
[H][C@]1(OC([C@H](C(C)C)[C@](O)(C)[C@]2(O)C)=O)[C@]3([H])N(CC=C3COC2=O)CC1

$$$$
C18H25NO6
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.5891    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.1078    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -1.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    1.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    0.1098    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0985   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 13 23  2  0        0
 12 24  2  0        0
  6 16  1  0        0
  2 25  1  0        0
 14 26  1  6        0
 15 27  1  1        0
M  CHG  2   2   1  25  -1
M  END
>  <Reference Substance (en)>
Senecivernine N-oxide

>  <Product number>
83437

>  <CAS number>
101687-28-9

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83437

>  <SMILES>
[H][C@@]12[C@H](O)CC[N+]1([O-])CC=C2COC([C@@](C(C)C)(O)[C@H](O)C)=O

$$$$
C18H27NO6
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.8891   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    0.1766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -1.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    0.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    1.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  4  1  0        0
  5 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 11 15  2  0        0
 11 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 20  1  1        0
 17 21  1  6        0
 18 22  1  6        0
 18 23  1  1        0
 19 24  1  0        0
 19 25  1  0        0
 16 19  1  6        0
  5  9  1  6        0
  4 26  1  6        0
 12 27  1  0        0
 27  8  1  0        0
M  END
>  <Reference Substance (en)>
Trichodesmine

>  <Product number>
83438

>  <CAS number>
548-90-3

>  <Molecular formula>
C18H27NO6

>  <Molecular weight>
353.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Heliotropium sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83438

>  <SMILES>
[O-][N+]12[C@@](C(COC([C@]([C@H](C)O)(O)C(C)C)=O)=CC2)([H])[C@H](O)CC1

$$$$
C15H25NO6
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.1649    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.7226    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -1.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.3878    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  6        0
 16 22  1  0        0
 17 20  1  0        0
 17 21  1  0        0
  4 23  1  0        0
M  CHG  2   4   1  23  -1
M  END
>  <Reference Substance (en)>
Intermedine N-oxide

>  <Product number>
83446

>  <CAS number>
95462-14-9

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Borago sp.
Cryptantha sp.
Eupatorium sp.
Lithospermum sp.
Symphythum sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83446

>  <SMILES>
O=C1C2=NC3=CC=CC=C3C(N2C4=C1C=CC=C4)=O

$$$$
C15H25NO6
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.0932   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.5660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1732    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    1.1791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3990   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    0.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    0.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  0        0
  6 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 14 18  1  0        0
 18 19  1  0        0
 18 20  1  1        0
  2 21  1  6        0
  3 22  1  1        0
 14 23  1  1        0
M  CHG  2   4   1   9  -1
M  END
>  <Reference Substance (en)>
Lycopsamine N-oxide

>  <Product number>
83447

>  <CAS number>
95462-15-0

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ageratum sp.
Amsinckia sp.
Anchusa sp.
Borago sp.
Cryptantha sp.
Eupatorium sp.
Heliotropium sp.
Messerschmidia sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83447

>  <SMILES>
O=C(NCC(C(C=C1)=CC=C1OC)O)/C=C/C2=CC=CC=C2

$$$$
C15H8N2O2
  cdxl220001092517452D

 19 22  0  0  0  0  0  0  0  0999 V2000
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    2.1568   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 13  9  1  0        0
 13 12  1  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 13 18  2  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Tryptanthrine

>  <Product number>
83458

>  <CAS number>
13220-57-0

>  <Molecular formula>
C15H8N2O2

>  <Molecular weight>
248.24

>  <Synonyms>
Couroupitine A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Isatis sp.
Polygonum sp.
Wrightia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83458

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC=C(O)C=C4)=C1

$$$$
C18H19NO3
  cdxl220001092517452D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   -0.0035   -0.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4357   -1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1414    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    1.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 19 21  1  0        0
  1  6  1  0        0
  2  1  2  0        0
  3  2  1  0        0
  4  3  2  0        0
  5  4  1  0        0
  6  5  2  0        0
  7  6  1  0        0
  8  7  2  0        0
 10  8  1  0        0
 10  9  2  0        0
 11 10  1  0        0
 12 11  1  0        0
 14 12  1  0        0
 14 13  1  0        0
 16 14  1  0        0
 15 20  1  0        0
 16 15  2  0        0
 17 16  1  0        0
 18 17  2  0        0
 19 18  1  0        0
 20 19  2  0        0
M  END
>  <Reference Substance (en)>
Aegeline

>  <Product number>
83467

>  <CAS number>
456-12-2

>  <Molecular formula>
C18H19NO3

>  <Molecular weight>
297.35

>  <Synonyms>
Egeline

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aegle sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83467

>  <SMILES>
OC1=CC(/C=C/C(O[C@H]2[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](OC(C)=O)[C@H](OCCC4=CC=C(O)C(O)=C4)O[C@@H]2CO)=O)=CC=C1O

$$$$
C21H18O11
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
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 30 31  2  0        0
 30 32  1  0        0
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
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 15 16  2  0        0
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  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 20 19  1  6        0
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 25 26  1  0        0
 26 20  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 23 29  1  6        0
M  END
>  <Reference Substance (en)>
Apigenin 7-glucuronide

>  <Product number>
83471

>  <CAS number>
29741-09-1

>  <Molecular formula>
C21H18O11

>  <Molecular weight>
446.37

>  <Synonyms>
Scutellarin A; 4',5,7-Trihydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Cannabis sp.
Chrysanthemum sp.
Clerodendrum sp.
Dendranthema sp.
Leucanthemum sp.
Mentha sp.
Nepeta sp.
Origanum sp.
Scutellaria sp.
Tanacetum sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83471

>  <SMILES>
O=C(C)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1

$$$$
C31H38O16
  cdxl220001092517452D

 48 51  0  0  1  0  0  0  0  0999 V2000
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 28 32  1  0        0
 16 33  1  6        0
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 34 35  2  0        0
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 31 37  1  0        0
 20 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
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 40 44  1  6        0
 42 45  1  6        0
 43 46  1  6        0
 38 47  1  6        0
 41 48  1  1        0
M  END
>  <Reference Substance (en)>
2'-Acetylacteoside

>  <Product number>
83476

>  <CAS number>
94492-24-7

>  <Molecular formula>
C31H38O16

>  <Molecular weight>
666.63

>  <Synonyms>
2'-Acetylverbascoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Callicarpa sp.
Cistanche sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83476

>  <SMILES>
OC1=CC(OC)=C(C=C(C2=C3C4=C(OCO4)C=C2C(O)=O)[N+]([O-])=O)C3=C1

$$$$
C15H20O8
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
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  3 22  1  0        0
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  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  2 10  1  0        0
 11 10  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 15 17  1  1        0
 13 18  1  1        0
 14 19  1  6        0
 16 20  1  6        0
 18 21  1  0        0
M  END
>  <Reference Substance (en)>
Androsin

>  <Product number>
83477

>  <CAS number>
531-28-2

>  <Molecular formula>
C15H20O8

>  <Molecular weight>
328.31

>  <Synonyms>
4-Acetyl 2-methoxyphenylglucoside; 4-Hydroxy 3-methoxyacetophenone 4-glucoside

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Belamcanda sp.
Iris sp.
Picea sp.
Picrorhiza sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83477

>  <SMILES>
O=C1C2=C(O)C(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)C=C2OC(C5=CC=CC=C5)=C1

$$$$
C17H11NO8
  cdxl220001092517452D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.8621    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6124    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6126    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1629   -2.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.2867   -0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -1.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 25 26  1  0        0
  8 19  1  0        0
 11 22  1  0        0
  3 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
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 14 10  1  0        0
 13 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 14  1  0        0
  1 18  1  0        0
M  CHG  2  19   1  21  -1
M  END
>  <Reference Substance (en)>
Aristolochic acid D

>  <Product number>
83478

>  <CAS number>
17413-38-6

>  <Molecular formula>
C17H11NO8

>  <Molecular weight>
357.28

>  <Synonyms>
Aristolochic acid Iva

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83478

>  <SMILES>
O=C1C2=C(O)C(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC=CC=C4)=C1

$$$$
C27H30O15
  cdxl220001092517452D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -0.3572    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2148    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7859   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  2 19  1  0        0
  1 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 27 28  1  0        0
 29 28  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 30 35  1  1        0
 32 36  1  1        0
 22 37  1  1        0
 24 38  1  1        0
 23 39  1  6        0
 31 40  1  6        0
 33 41  1  6        0
 41 42  1  0        0
M  END
>  <Reference Substance (en)>
Baicalein 7-diglucoside

>  <Product number>
83479

>  <CAS number>
114482-86-9

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.53

>  <Synonyms>
Baicalein 7-gentiobioside; Oroxin B; 5,6,7-Trihydroxyflavone 7-diglucoside

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83479

>  <SMILES>
OC1=C(C(/C=C/C2=CC=C(O)C=C2)=O)C=C(CC=C(C)C)C(O)=C1

$$$$
C21H20O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -0.7146    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1430   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  2 19  1  0        0
  1 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 23 29  1  6        0
 25 30  1  6        0
 30 31  1  0        0
M  END
>  <Reference Substance (en)>
Baicalein 7-glucoside

>  <Product number>
83480

>  <CAS number>
57396-78-8

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Oroxin A; 5,6,7-Trihydroxyflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83480

>  <SMILES>
OC1=CC(CCO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3=CC=C(O)C(O)=C3)=O)O2)=CC=C1O

$$$$
C20H20O4
  cdxl220001092517452D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Bavachalcone

>  <Product number>
83481

>  <CAS number>
28448-85-3

>  <Molecular formula>
C20H20O4

>  <Molecular weight>
324.38

>  <Synonyms>
Broussochalcone B

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83481

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C(C5=CC=C(O)C=C5)O6)=O)C6=C1

$$$$
C23H26O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Calceolarioside B

>  <Product number>
83482

>  <CAS number>
105471-98-5

>  <Molecular formula>
C23H26O11

>  <Molecular weight>
478.45

>  <Class>
Phenylpropanes

>  <Occurrence>
Akebia sp.
Plantago sp.
Stauntonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83482

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O[C@]4([H])OC[C@@H](O)[C@H](O)[C@H]4O)=C(C5=CC=C(O)C=C5)O6)=O)C6=C1

$$$$
C33H40O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Camelliaside A

>  <Product number>
83483

>  <CAS number>
135095-52-2

>  <Molecular formula>
C33H40O20

>  <Molecular weight>
756.67

>  <Synonyms>
Kaempferol 3-(2G-galactosylrutinoside)

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83483

>  <SMILES>
OC(C(C1=C(O)C(O)=C(O)C=C1C2=O)=C3C(O4)=O)=C(O)C(O)=C3C5=C(O)C(O)=C(O)C6=C5C(O[C@@]([C@@H]4[C@]([C@@](O2)([H])COC7=O)([H])OC(C8=C(C9=C7C=C(O)C(O)=C9O)C(O)=C(O)C(O)=C8)=O)([H])[C@H]6O)=O

$$$$
C32H38O19
  cdxl220001092517452D

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 46 50  1  6        0
 47 51  1  1        0
 43 52  1  6        0
M  END
>  <Reference Substance (en)>
Camelliaside B

>  <Product number>
83484

>  <CAS number>
131573-90-5

>  <Molecular formula>
C32H38O19

>  <Molecular weight>
726.64

>  <Synonyms>
Kaempferol 3-(2G-xylosylrutinoside)

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83484

>  <SMILES>
O=C(OC1([H])C2O)C3=C2C(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C(C5=C(O)C(O)=C(O)C(C(OC(CO)C(O)C1O6)=O)=C5)=C4C6=O

$$$$
C41H26O26
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Castalagin

>  <Product number>
83486

>  <CAS number>
24312-00-3

>  <Molecular formula>
C41H26O26

>  <Molecular weight>
934.64

>  <Synonyms>
33beta-Vescalagin

>  <Class>
Tannins

>  <Occurrence>
Castanea sp.
Quercus sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83486

>  <SMILES>
OC1=CC=C(C(C(C2=CC(C/C=C(C)/CCC=C(C)C)=C(O)C=C2)=CO3)=O)C3=C1

$$$$
C27H20O18
  cdxl220001092517452D

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   -0.1026    2.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  7 11  2  0        0
  4 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
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 16 17  2  0        0
 17 12  1  0        0
  1 18  1  0        0
  2 19  1  0        0
  3 20  1  0        0
 13 21  1  0        0
 14 22  1  0        0
 15 23  1  0        0
 16 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 25 30  1  0        0
 26 31  1  0        0
 27 32  1  0        0
 28 33  1  0        0
 33 34  1  0        0
 33 35  2  0        0
  9 36  1  0        0
 10 37  1  0        0
  9 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 34  1  0        0
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 38 43  1  0        0
 43 44  1  0        0
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 44 45  2  0        0
 39 46  1  0        0
M  END
>  <Reference Substance (en)>
Castalin

>  <Product number>
83487

>  <CAS number>
19086-75-0

>  <Molecular formula>
C27H20O18

>  <Molecular weight>
632.45

>  <Class>
Tannins

>  <Occurrence>
Castanea sp.
Melaleuca sp.
Quercus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83487

>  <SMILES>
OC1=CC=C([C@@H]2[C@@H](CO)[C@@](CO)(O)CC3=C2C=C(O)C(OC)=C3)C=C1OC

$$$$
C25H26O4
  cdxl220001092517452D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   -2.5006   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  8 12  1  0        0
  7 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 12  1  0        0
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 15 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
 23 25  1  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 27 29  1  0        0
M  END
>  <Reference Substance (en)>
Corylifol A

>  <Product number>
83488

>  <CAS number>
775351-88-7

>  <Molecular formula>
C25H26O4

>  <Molecular weight>
390.48

>  <Synonyms>
Corylinin

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83488

>  <SMILES>
O=C1C(OC2=CC=C(C=CC(O3)=O)C3=C2)=CC4=CC(OC)=C(O)C=C4O1

$$$$
C20H24O7
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
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   -2.1432   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1432    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
  1 24  1  0        0
 15 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  8  3  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
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 15 16  1  0        0
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 17 13  1  0        0
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  9 19  1  6        0
 10 20  1  0        0
 20 21  1  0        0
 19 22  1  0        0
 10 23  1  6        0
M  END
>  <Reference Substance (en)>
Cycloolivil

>  <Product number>
83489

>  <CAS number>
3064-05-9

>  <Molecular formula>
C20H24O7

>  <Molecular weight>
376.41

>  <Synonyms>
Isoolivil

>  <Class>
Phenylpropanes

>  <Occurrence>
Epimedium sp.
Jasminum sp.
Lonicera sp.
Olea sp.
Rhododendron sp.
Saussurea sp.
Stereospermum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83489

>  <SMILES>
[H][C@@]12[C@@]([C@@H](O)C=C2CO)([H])C(C(O)=O)=CO[C@H]1O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

$$$$
C19H12O7
  cdxl220001092517452D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    2.8574    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
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  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  8 12  1  0        0
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 15 16  1  0        0
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 23 18  1  0        0
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M  END
>  <Reference Substance (en)>
Daphnoretin

>  <Product number>
83490

>  <CAS number>
2034-69-7

>  <Molecular formula>
C19H12O7

>  <Molecular weight>
352.30

>  <Synonyms>
Thymelol

>  <Class>
Phenylpropanes

>  <Occurrence>
Coronnilla sp.
Daphne sp.
Ruta sp.
Stellera sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83490

>  <SMILES>
C[C@]1(CC[C@]2(C)CC[C@]3(C)C4=CC(C5=C(C([H])=O)C(O)=C(O)C=C5[C@]4(C)CC[C@@]3(C)[C@]2([H])C1)=O)C(O)=O

$$$$
C16H22O11
  cdxl220001092517452D

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    0.4368   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  5 10  1  1        0
  4 11  1  1        0
  9 12  1  0        0
 12 13  1  0        0
  7 14  1  6        0
  6 15  1  1        0
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 20 21  1  0        0
 21 16  1  0        0
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 19 24  1  6        0
 21 25  1  6        0
 16 26  1  6        0
 23 27  1  0        0
M  END
>  <Reference Substance (en)>
Deacetylasperulosidic acid

>  <Product number>
83491

>  <CAS number>
14259-55-3

>  <Molecular formula>
C16H22O11

>  <Molecular weight>
390.34

>  <Class>
Isoprenoids

>  <Occurrence>
Eucommia sp.
Galium sp.
Gardenia sp.
Hedyotis sp.
Morinda sp.
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83491

>  <SMILES>
OC1=CC(O)=C(C(C=CO2)=O)C2=C1

$$$$
C29H36O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Demethylzeylasteral

>  <Product number>
83493

>  <CAS number>
107316-88-1

>  <Molecular formula>
C29H36O6

>  <Molecular weight>
480.60

>  <Synonyms>
TZ 93

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83493

>  <SMILES>
CC1(C)CC[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])OC[C@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O7)[C@]5(CO)C)(C(O[C@H]8[C@H](O)[C@@H](O)[C
@H](O)[C@@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)O8)=O)[C@@]3([H])C1

$$$$
C9H6O4
  cdxl220001092517452D

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   -1.7860    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
5,7-Dihydroxychromone

>  <Product number>
83494

>  <CAS number>
31721-94-5

>  <Molecular formula>
C9H6O4

>  <Molecular weight>
178.14

>  <Class>
Phenylpropanes

>  <Occurrence>
Arachis sp.
Blumea sp.
Hordeum sp.
Marsdenia sp.
Polygonum sp.
Silybum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83494

>  <SMILES>
OC1=C(C)C(OC)=C(C=CC(C2=CC=CC=C2)=[O+]3)C3=C1.O=Cl(=O)([O-])=O

$$$$
C53H86O22
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Dipsacoside B

>  <Product number>
83496

>  <CAS number>
33289-85-9

>  <Molecular formula>
C53H86O22

>  <Molecular weight>
1075.26

>  <Synonyms>
Glycoside L-G3; Tauroside G3; Tauroside St-G3

>  <Class>
Isoprenoids

>  <Occurrence>
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83496

>  <SMILES>
OC1=C(C(C(O[C@H]2[C@H](O)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](C)O2)=C(C4=CC=C(C=C4)OC)O5)=O)C5=C(CC=C(C)C)C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C1

$$$$
C17H15ClO7
  cdxl220001092517452D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.5839    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    1.4784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.4784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  3 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  1 11  1  0        0
  2 12  1  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 21 22  2  0        0
 21 23  2  0        0
 21 24  2  0        0
 21 25  1  0        0
M  CHG  2  10   1  25  -1
M  END
>  <Reference Substance (en)>
Dracorhodin perchlorate

>  <Product number>
83497

>  <CAS number>
125536-25-6

>  <Molecular formula>
C17H15O3+ × ClO4-

>  <Molecular weight>
366.76

>  <Class>
Flavonoids

>  <Occurrence>
Daemonorops sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83497

>  <SMILES>
OC1=CC(CCC(C=C2OC)=CC(OC)=C2OC)=CC=C1OC

$$$$
C39H50O20
  cdxl220001092517452D

 60 65  0  0  1  0  0  0  0  0999 V2000
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 59 60  1  0        0
 16 59  1  0        0
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  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  3 12  1  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 21 11  1  6        0
 20 22  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 23 28  1  1        0
 24 29  1  1        0
 26 30  1  1        0
 25 31  1  6        0
 29 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 32 38  1  1        0
 35 39  1  1        0
 33 40  1  1        0
 36 41  1  6        0
 41 42  1  0        0
 34 43  1  6        0
 21 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 21  1  0        0
 44 49  1  1        0
 46 50  1  1        0
 45 51  1  6        0
 47 52  1  6        0
 52 53  1  0        0
  6 54  1  0        0
 54 55  1  0        0
 55 56  2  0        0
 56 57  1  0        0
 56 58  1  0        0
M  END
>  <Reference Substance (en)>
Epimedin A1

>  <Product number>
83498

>  <CAS number>
140147-77-9

>  <Molecular formula>
C39H50O20

>  <Molecular weight>
838.82

>  <Synonyms>
Hexandraside F

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.
Jasminum sp.
Lonicera sp.
Olea sp.
Rhododendron sp.
Saussurea sp.
Stereospermum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83498

>  <SMILES>
OC(C=C1)=CC=C1C(O2)=CC(C(C2=C3)=C(O)C=C3OC)=O

$$$$
C18H22O5
  cdxl220001092517452D

 23 24  0  0  0  0  0  0  0  0999 V2000
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   -3.3929   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
  6 16  1  0        0
  1 18  1  0        0
  2 20  1  0        0
 12 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 13 15  1  0        0
M  END
>  <Reference Substance (en)>
Erianin

>  <Product number>
83499

>  <CAS number>
95041-90-0

>  <Molecular formula>
C18H22O5

>  <Molecular weight>
318.37

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Dendrobium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83499

>  <SMILES>
O=C(C=C(C1=CC(C2=C(O)C=C(O)C3=C2OC(C4=CC=C(O)C=C4)=CC3=O)=C(C=C1)OC)O5)C(C5=C6)=C(O)C=C6OC

$$$$
C16H12O5
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   -2.3220    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  1 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Genkwanin

>  <Product number>
83500

>  <CAS number>
437-64-9

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Apigenin 7-methyl ether; 4',5-Dihydroxy 7-methoxyflavone; 7-Methylapigenin; Puddumetin

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Baccharis sp.
Castanea sp.
Cistus sp.
Daphne sp.
Glycyrrhiza sp.
Gnidia sp.
Lavandula sp.
Leonurus sp.
Lycopus sp.
Monarda sp.
Populus sp.
Prunus sp.
Rosmarinus sp.
Salvia sp.
Thymus sp.

Vanillosmopsis sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83500

>  <SMILES>
OC1=C2C(OC(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2)=CC4=C1C(C=C(C)O4)=O

$$$$
C32H22O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginkgetin

>  <Product number>
83501

>  <CAS number>
481-46-9

>  <Molecular formula>
C32H22O10

>  <Molecular weight>
566.52

>  <Synonyms>
Amentoflavone 4''',7''-dimethyl ether; 4''',7''-Dimethylamentoflavone; Ginkgotin

>  <Class>
Flavonoids

>  <Occurrence>
Cephalotaxus sp.
Ginkgo sp.
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83501

>  <SMILES>
C[C@@H]1[C@]2(OC[C@H](C)CC2)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](OC8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@]9([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)
O9)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]31[H]

$$$$
C21H26O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
sec-O-Glucosylhamaudol

>  <Product number>
83502

>  <CAS number>
80681-44-3

>  <Molecular formula>
C21H26O10

>  <Molecular weight>
438.43

>  <Class>
Phenylpropanes

>  <Occurrence>
Saposhnikovia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83502

>  <SMILES>
O=C1C=C2C=C[C@@H](O)[C@H](O)[C@@]2([H])O1

$$$$
C45H72O17
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Gracillin

>  <Product number>
83503

>  <CAS number>
19083-00-2

>  <Molecular formula>
C45H72O17

>  <Molecular weight>
885.06

>  <Synonyms>
Diosgenin 3-gracillimatrioside; Dulcamarin C; Lilioglycoside G

>  <Class>
Isoprenoids

>  <Occurrence>
Costus sp.
Dioscorea sp.
Paris sp.
Smilax sp.
Tribulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83503

>  <SMILES>
O[C@H]1[C@H](O)C=C/C([C@]1([H])O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C/C#N

$$$$
C8H8O4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Griffonilide

>  <Product number>
83504

>  <CAS number>
61371-55-9

>  <Molecular formula>
C8H8O4

>  <Molecular weight>
168.15

>  <Class>
Organic acids & Esters

>  <Occurrence>
Griffonia sp.
Semiaquilegia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83504

>  <SMILES>
[H][C@@]12[C@](CC[C@]2([H])[C@](O[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@H]3O)(C)CCC=C(C)C)(C)[C@]5(C)CC[C@@]6([H])C(C)(C)[C@@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[
C@H](O)[C@H]7O)CC[C@]6(C)[C@@]5([H])C[C@H]1O

$$$$
C14H19NO8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Griffonin

>  <Product number>
83505

>  <CAS number>
63492-69-3

>  <Molecular formula>
C14H19NO8

>  <Molecular weight>
329.31

>  <Synonyms>
Lithospermoside

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Griffonia sp.
Lophira sp.
Semiaquilegia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83505

>  <SMILES>
[H][C@@]12[C@](CC[C@]2([H])[C@@](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)(O)CCC=C(C)C)(C)[C@]4(C)CC[C@@]5([H])C(C)(C)[C@@H](O[C@]6([H])OC[C@H](O)[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]
6O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)CC[C@]5(C([H])=O)[C@@]4([H])CC1

$$$$
C48H82O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Gypenoside XVII

>  <Product number>
83506

>  <CAS number>
80321-69-3

>  <Molecular formula>
C48H82O18

>  <Molecular weight>
947.17

>  <Synonyms>
Ginsenoside Gyp17; Gynosaponin S

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83506

>  <SMILES>
C[C@H](CC1)CO[C@]21O[C@@]3([H])C[C@@]([C@@]4(C)[C@@]3([H])[C@@H]2C)([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O

$$$$
C52H86O21
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Gypenoside XLIX

>  <Product number>
83507

>  <CAS number>
94987-08-3

>  <Molecular formula>
C52H86O21

>  <Molecular weight>
1047.25

>  <Class>
Isoprenoids

>  <Occurrence>
Gynostemma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83507

>  <SMILES>
OC1=C(O)C=C(CCNC2CC3=CC=C(O)C=C3)C2=C1.Cl

$$$$
C27H42O4
  cdxl220001092517452D

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  4  5  1  0        0
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  6  1  1  0        0
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M  END
>  <Reference Substance (en)>
Hecogenin

>  <Product number>
83508

>  <CAS number>
467-55-0

>  <Molecular formula>
C27H42O4

>  <Molecular weight>
430.63

>  <Synonyms>
Gekogenin; Hocogenin; 12-Oxotigogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Agave sp.
Tribulus sp.
Yucca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83508

>  <SMILES>
O=C1C(C(/C=C/C2=CC=C(O)C=C2)=O)=C(O)C([C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(O)C(O)=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

$$$$
C16H18ClNO3
  cdxl220001092517452D

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  6  1  1  0        0
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  9 10  1  0        0
 10  5  1  0        0
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 16 17  2  0        0
 17 12  1  0        0
  1 18  1  0        0
  2 19  1  0        0
 15 20  1  0        0
M  END
>  <Reference Substance (en)>
Higenamine hydrochloride

>  <Product number>
83509

>  <CAS number>
11041-94-4

>  <Molecular formula>
C16H17NO3 × HCl

>  <Molecular weight>
307.78

>  <Synonyms>
(+/-)-Demethylcoclaurine hydrochloride; (+/-)-Norcoclaurine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.
Asarum sp.
Nelumbo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83509

>  <SMILES>
OC1=C(C(C2=CC=C(O)C=C2)=O)C(O)=CC(O)=C1[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

$$$$
C27H32O16
  cdxl220001092517452D

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  2  3  1  0        0
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 17 20  1  0        0
  2 21  1  0        0
 22  1  1  1        0
  9 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27  9  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 29 33  1  1        0
 31 34  1  1        0
 30 35  1  6        0
 33 36  1  0        0
 25 37  1  6        0
 26 38  1  1        0
 27 39  1  6        0
  9 40  1  6        0
  3 41  1  0        0
 24 42  1  1        0
 42 43  1  0        0
 32 44  1  6        0
M  END
>  <Reference Substance (en)>
Hydroxysafflor yellow A

>  <Product number>
83510

>  <CAS number>
78281-02-4

>  <Molecular formula>
C27H32O16

>  <Molecular weight>
612.54

>  <Synonyms>
HSYA; Safflomin A

>  <Class>
Flavonoids

>  <Occurrence>
Carthamus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83510

>  <SMILES>
OC1=C(C(O)=C(C(C(C2=CC(OC)=C(C(O)=C2)OC)=CO3)=O)C3=C1)OC

$$$$
C19H20O10
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -1.0714   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3569   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  2  8  1  0        0
  4  9  1  0        0
  5 10  1  0        0
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 15 18  1  0        0
 19  1  1  1        0
 19 20  1  0        0
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 22 26  1  6        0
 23 27  1  1        0
 21 28  1  1        0
 28 29  1  0        0
M  END
>  <Reference Substance (en)>
Iriflophenone 3-C-glucoside

>  <Product number>
83511

>  <CAS number>
104669-02-5

>  <Molecular formula>
C19H20O10

>  <Molecular weight>
408.36

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Aquilaria sp.
Cyclopia sp.
Mangifera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83511

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC(C3=C(O)C=C(O)C4=C3OC(C5=CC=C(C=C5)OC)=CC4=O)=C(C=C2)OC)O6)=O)C6=C1

$$$$
C18H16O8
  cdxl220001092517452D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.6792    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2505   -1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  2 21  1  0        0
 16 23  1  0        0
 15 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11  5  1  0        0
  8 12  2  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
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 16 17  1  0        0
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 18 13  1  0        0
 17 19  1  0        0
  3 20  1  0        0
M  END
>  <Reference Substance (en)>
Irigenin

>  <Product number>
83512

>  <CAS number>
548-76-5

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.32

>  <Synonyms>
3',5,7-Trihydroxy 4',5',6-trimethoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Belamcanda sp.
Iris sp.
Juniperus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83512

>  <SMILES>
OC1=CC(O)=C(C(C2=CC(O)=C(O)C=C2O3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C32H22O10
  cdxl220001092517452D

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Isoginkgetin

>  <Product number>
83513

>  <CAS number>
548-19-6

>  <Molecular formula>
C32H22O10

>  <Molecular weight>
566.52

>  <Synonyms>
Amentoflavone 4',4'''-dimethyl ether; 4',4'''-Dimethylamentoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Ginkgo sp.
Podocarpus sp.
Sciadopitys sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83513

>  <SMILES>
O=C1C2=C(C)[C@]3([C@H](C)[C@@](NC[C@@H](C)C4)([H])[C@]4([H])O3)CC[C@@]2([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@]51[H]

$$$$
C19H18O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Isomangiferin

>  <Product number>
83514

>  <CAS number>
24699-16-9

>  <Molecular formula>
C19H18O11

>  <Molecular weight>
422.35

>  <Synonyms>
1,3,6,7-Tetrahydroxyxanthone 4-C-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Anemarrhena sp.
Asplenium sp.
Belamcanda sp.
Cyclopia sp.
Mangifera sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83514

>  <SMILES>
OC(C=C1)=CC=C1C2=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(C5=C(O)C=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C=C5O2)=O

$$$$
C27H39NO3
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Jervine

>  <Product number>
83515

>  <CAS number>
469-59-0

>  <Molecular formula>
C27H39NO3

>  <Molecular weight>
425.61

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Veratrum sp.
Vinca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83515

>  <SMILES>
OC(C=C1)=CC=C1C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]4([H])OC[C@@H](O)[C@H](O)[C@H]4O)C(C5=C(O)C=C(O)C=C5O2)=O

$$$$
C33H40O20
  cdxl220001092517452D

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 37 38  1  0        0
 38 23  1  0        0
 34 39  1  1        0
 35 40  1  6        0
 36 41  1  6        0
 37 42  1  6        0
 42 43  1  0        0
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 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
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 49 44  1  0        0
 45 50  1  1        0
 46 51  1  1        0
 48 52  1  1        0
 47 53  1  6        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-robinoside 7-glucoside

>  <Product number>
83516

>  <CAS number>
114924-89-9

>  <Molecular formula>
C33H40O20

>  <Molecular weight>
756.67

>  <Class>
Flavonoids

>  <Occurrence>
Catharanthus sp.
Gynura sp.
Strychnos sp.
Vinca sp.
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83516

>  <SMILES>
CC(O1)(C)C=CC2=C1C(C)=CC3=C2NC(C3=C4)=CC(OC)=C4OC

$$$$
C26H28O15
  cdxl220001092517452D

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  7  8  1  0        0
  8  9  2  0        0
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  8 20  1  0        0
  7 21  2  0        0
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 27 28  1  6        0
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 34 38  1  6        0
 35 39  1  1        0
 31 40  1  6        0
 28 41  1  0        0
 26 42  1  1        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-sambubioside

>  <Product number>
83517

>  <CAS number>
27661-51-4

>  <Molecular formula>
C26H28O15

>  <Molecular weight>
580.50

>  <Synonyms>
Leucoside

>  <Class>
Flavonoids

>  <Occurrence>
Galium sp.
Helleborus sp.
Ilex sp.
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83517

>  <SMILES>
CC1=CC2=C(C3=C1OC(C)(C)C=C3)NC(C2=C4)=CC=C4OC

$$$$
C20H21NO3
  cdxl220001092517452D

 24 27  0  0  0  0  0  0  0  0999 V2000
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   -1.7414    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1456   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0        0
 23 24  1  0        0
  1 21  1  0        0
  2 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  8 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
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 10 14  1  0        0
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 16 18  1  0        0
 16 19  1  0        0
 12 20  1  0        0
M  END
>  <Reference Substance (en)>
Koenigicine

>  <Product number>
83518

>  <CAS number>
24123-92-0

>  <Molecular formula>
C20H21NO3

>  <Molecular weight>
323.39

>  <Synonyms>
Kenidine; Kenigicine; Kenimbidine; Koenidine; Koenimbidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Murraya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83518

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O3)C=C2OC(C6=CC=C(O)C=C6)=C1

$$$$
C19H19NO2
  cdxl220001092517452D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  8 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
 10 14  1  0        0
 14 15  2  0        0
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 16 17  1  0        0
 17 11  1  0        0
 12 18  1  0        0
 16 19  1  0        0
 16 20  1  0        0
M  END
>  <Reference Substance (en)>
Koenimbine

>  <Product number>
83519

>  <CAS number>
21087-98-9

>  <Molecular formula>
C19H19NO2

>  <Molecular weight>
293.37

>  <Synonyms>
Kenimbine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Murraya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83519

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC=C(O)C(O)=C4)=C1

$$$$
C33H40O18
  cdxl220001092517452D

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 21 19  1  6        0
M  END
>  <Reference Substance (en)>
Ligustroflavone

>  <Product number>
83520

>  <CAS number>
260413-62-5

>  <Molecular formula>
C33H40O18

>  <Molecular weight>
724.67

>  <Synonyms>
Nuezhenoside

>  <Class>
Flavonoids

>  <Occurrence>
Ligustrum sp.
Turpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83520

>  <SMILES>
C[C@H](CC1=CC=C(OCO2)C2=C1)[C@@H](C)CC3=CC=C(O)C(OC)=C3

$$$$
C21H18O12
  cdxl220001092517452D

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 12 13  1  0        0
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M  END
>  <Reference Substance (en)>
Luteolin 7-glucuronide

>  <Product number>
83521

>  <CAS number>
29741-10-4

>  <Molecular formula>
C21H18O12

>  <Molecular weight>
462.37

>  <Synonyms>
Cyanidenon 7-glucuronide; 3',4',5,7-Tetrahydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Chrysanthemum sp.
Cichorium sp.
Cynara sp.
Ixeris sp.
Lycopus sp.
Plantago sp.
Salvia sp.
Scutellaria sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83521

>  <SMILES>
CC1(C)CC[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])OC[C@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O)[C@H](O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H]
(O)[C@H](O)[C@H]9O)[C@@H](CO)O8)[C@@H](O)[C@H](C)O7)[C@]5(CO)C)(C(O[C@@H]%10O[C@H](CO[C@H]%11[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%11)[C@@H](O)[C@H](O)[C@H]%10O)=O)[C@@]3([H])C1

$$$$
C20H24O4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Macelignan

>  <Product number>
83522

>  <CAS number>
107534-93-0

>  <Molecular formula>
C20H24O4

>  <Molecular weight>
328.41

>  <Synonyms>
Anwulignan

>  <Class>
Phenylpropanes

>  <Occurrence>
Myristica sp.
Saururus sp.
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83522

>  <SMILES>
CC(C)=CCC[C@@](O1)(C)C=CC2=C1C(C)=CC3=C2NC4=CC=CC=C43

$$$$
C65H106O32
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Macranthoidin B

>  <Product number>
83523

>  <CAS number>
136849-88-2

>  <Molecular formula>
C65H106O32

>  <Molecular weight>
1399.54

>  <Synonyms>
Macranthoiside I

>  <Class>
Isoprenoids

>  <Occurrence>
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83523

>  <SMILES>
OC1=CC=C(C(OC2=C(C=CC(C)(C)O3)C3=CC(O)=C24)=C(CC=C(C)C)C4=O)C(O)=C1

$$$$
C23H25NO
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Mahanimbine

>  <Product number>
83524

>  <CAS number>
21104-28-9

>  <Molecular formula>
C23H25NO

>  <Molecular weight>
331.46

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Murraya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83524

>  <SMILES>
O=C1C2=CCC[C@@H](C)[C@]2(C)[C@@]3([H])[C@@](OOC3(C)C)([H])C1

$$$$
C25H24O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Morusin

>  <Product number>
83525

>  <CAS number>
62596-29-6

>  <Molecular formula>
C25H24O6

>  <Molecular weight>
420.46

>  <Synonyms>
Mulberrochromene

>  <Class>
Phenylpropanes

>  <Occurrence>
Artocarpus sp.
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83525

>  <SMILES>
C[C@]1([C@H]2CC[C@H]3C(CC[C@]4([H])[C@]3(C)CC[C@H](O)C4(C)C)=C)CC[C@H](O)C(C)(C)[C@]1([H])CCC2=C

$$$$
C15H22O3
  cdxl220001092517452D

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  2  3  1  0        0
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  5  6  1  0        0
  6  1  1  0        0
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  9 10  1  0        0
 10  5  1  0        0
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M  END
>  <Reference Substance (en)>
Nardosinone

>  <Product number>
83526

>  <CAS number>
23720-80-1

>  <Molecular formula>
C15H22O3

>  <Molecular weight>
250.34

>  <Class>
Isoprenoids

>  <Occurrence>
Nardostachys sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83526

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC=C(O)C(O)=C2)O3)=O)C3=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O

$$$$
C30H50O2
  cdxl220001092517452D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -2.5005    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717   -3.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  4 11  1  6        0
  7 12  1  6        0
  1 13  1  6        0
  6 14  1  0        0
  6 15  1  0        0
  5 16  1  1        0
  8 17  2  0        0
 12 18  1  0        0
 19 18  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
 20 29  2  0        0
 24 30  1  6        0
 26 31  1  6        0
 25 32  1  0        0
 25 33  1  0        0
 23 34  1  1        0
M  END
>  <Reference Substance (en)>
alpha-Onocerin

>  <Product number>
83528

>  <CAS number>
511-01-3

>  <Molecular formula>
C30H50O2

>  <Molecular weight>
442.73

>  <Class>
Isoprenoids

>  <Occurrence>
Lycopodium sp.
Ononis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83528

>  <SMILES>
OC(C=C1)=CC(O)=C1/C=C/C2=CC(O)=CC(O)=C2

$$$$
C27H30O16
  cdxl220001092517452D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -1.0714   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0720   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9296    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7859    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2148   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  9 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 15 19  1  0        0
 20  6  1  1        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 25 26  1  6        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 27 33  1  1        0
 32 34  1  1        0
 31 35  1  6        0
 30 36  1  6        0
 29 37  1  6        0
 23 38  1  6        0
 24 39  1  1        0
 22 40  1  1        0
 40 41  1  0        0
 37 42  1  0        0
  3 43  1  0        0
  7 44  2  0        0
M  END
>  <Reference Substance (en)>
Orientin 2''-galactoside

>  <Product number>
83529

>  <CAS number>
861691-37-4

>  <Molecular formula>
C27H30O16

>  <Molecular weight>
610.53

>  <Synonyms>
2''-O-Galactosylorientin

>  <Class>
Flavonoids

>  <Occurrence>
Trollius sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83529

>  <SMILES>
OC1=C(C=C(C[N@@+](CCC2=C3C=C(O)C(OC)=C2)(C)[C@@]3([H])C4)C4=C1)OC.[Cl-]

$$$$
C14H12O4
  cdxl220001092517452D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
 10 16  1  0        0
  3 17  1  0        0
  1 18  1  0        0
M  END
>  <Reference Substance (en)>
trans-Oxyresveratrol

>  <Product number>
83530

>  <CAS number>
29700-22-9

>  <Molecular formula>
C14H12O4

>  <Molecular weight>
244.25

>  <Synonyms>
trans-2',3,4',5-Stilbenetetrol; trans-2,3',4,5'-Tetrahydroxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Artocarpus sp.
Melaleuca sp.
Morus sp.
Smilax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83530

>  <SMILES>
OC1=C(O)C(C2=C(O)C(O)=C(O)C=C2C3=O)=C4OC(C5=C(O)C(O)=C(C6=C(C(OC[C@H]7OC(O)[C@H](O)C(O)[C@@H]7O3)=O)C=C(O)C(O)=C6O)C8=C5C4=C1C(O8)=O)=O

$$$$
C20H24ClNO4
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -2.8577   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1433   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001   -1.2373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1436    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7146    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    1.3848    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
  2 23  1  0        0
 17 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  5  1  0        0
  9 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
 14 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 15  1  0        0
 18 20  1  0        0
 10 21  1  6        0
  9 22  1  6        0
M  CHG  2   9   1  27  -1
M  END
>  <Reference Substance (en)>
Phellodendrine chloride

>  <Product number>
83531

>  <CAS number>
104112-82-5

>  <Molecular formula>
C20H24NO4Cl

>  <Molecular weight>
377.87

>  <Synonyms>
N-Methylcoreximine chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Phellodendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83531

>  <SMILES>
OC1=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)=C(C4=CC=C(O)C(O)=C4)O5)=O)C5=CC(O)=C1

$$$$
C34H22O22
  cdxl220001092517452D

 56 63  0  0  1  0  0  0  0  0999 V2000
   -1.7829    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0685    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 56  1  4        0
M  END
>  <Reference Substance (en)>
Punicalin (A + B mixture)

>  <Product number>
83532

>  <CAS number>
65995-64-4

>  <Molecular formula>
C34H22O22

>  <Molecular weight>
782.54

>  <Class>
Tannins

>  <Occurrence>
Punica sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83532

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C=C2OC(C4=CC=C(O)C(O)=C4)=C1O

$$$$
C27H30O17
  cdxl220001092517452D

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 36 44  1  6        0
M  END
>  <Reference Substance (en)>
Quercetin 3-gentiobioside

>  <Product number>
83533

>  <CAS number>
7431-83-6

>  <Molecular formula>
C27H30O17

>  <Molecular weight>
626.53

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone 3-gentiobioside

>  <Class>
Flavonoids

>  <Occurrence>
Papaver sp.
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83533

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC=C(O)C(O)=C4)=C1O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)O5

$$$$
C21H20O11
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
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  5  6  2  0        0
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  8  9  2  0        0
  9 10  1  0        0
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  9 11  1  0        0
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  1 17  1  0        0
  7 18  2  0        0
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  3 23  1  0        0
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M  END
>  <Reference Substance (en)>
Quercetin 7-rhamnoside

>  <Product number>
83534

>  <CAS number>
22007-72-3

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
7-Rhamnosylquercetin; 3,3',4',5,7-Pentahydroxyflavone 7-rhamnoside; Vincetoxicoside B

>  <Class>
Flavonoids

>  <Occurrence>
Cheiranthus sp.
Hypericum sp.
Orchis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83534

>  <SMILES>
O=C(C1=C2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=C1)C4=CC(C(O)=O)=CC(O)=C4C2=O

$$$$
C33H40O21
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Quercetin 3-rutinoside 7-glucoside

>  <Product number>
83535

>  <CAS number>
30311-61-6

>  <Molecular formula>
C33H40O21

>  <Molecular weight>
772.67

>  <Synonyms>
Quercetin 3-rhamnoglucoside 7-glucoside; 3,3',4',5,7-Pentahydroxyflavone 3-rutinoside 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Ranunculus sp.
Vinca sp.
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83535

>  <SMILES>
C[C@@]12CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]3([H])C1=CC[C@@]4([H])[C@@]2(C)CC[C@@H](C(C)=C)[C@]4(C)CCC(O)=O

$$$$
C21H18O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rhein 8-glucoside

>  <Product number>
83536

>  <CAS number>
34298-86-7

>  <Molecular formula>
C21H18O11

>  <Molecular weight>
446.37

>  <Synonyms>
8-Glucosidorhein 9-anthrone; 8-Glucosylrhein

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83536

>  <SMILES>
CC1(C)CC[C@@]2(CO)C(C1)=C3[C@@]([C@@](CC[C@]4([H])[C@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]4(CO)C)(C)[C@]5([H])C=C3)(C)C[C@@H]2O

$$$$
C30H48O2
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Roburic acid

>  <Product number>
83537

>  <CAS number>
6812-81-3

>  <Molecular formula>
C30H48O2

>  <Molecular weight>
440.71

>  <Class>
Isoprenoids

>  <Occurrence>
Gentiana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83537

>  <SMILES>
CC1(C)CC[C@@]2(CO)C(C1)=C3[C@@]([C@@](CC[C@]4([H])[C@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@H](O)[C@H](OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]4(CO)C)(C)[C@]5([H])C=C3)(C)C[C@H]2O

$$$$
C42H68O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Saikosaponin B1

>  <Product number>
83538

>  <CAS number>
58558-08-0

>  <Molecular formula>
C42H68O13

>  <Molecular weight>
781.00

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83538

>  <SMILES>
O=C(O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O)/C=C/C2=CC=C(O)C(O)=C2CC(O)=O

$$$$
C42H68O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Saikosaponin B2

>  <Product number>
83539

>  <CAS number>
58316-41-9

>  <Molecular formula>
C42H68O13

>  <Molecular weight>
781.00

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83539

>  <SMILES>
CC1CC2=C(C(OC)=C(OCO3)C3=C2)C4=C(C=C(C(OC)=C4OC)OC)C(OC(/C(C)=C/C)=O)C1(O)C

$$$$
C20H18O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Salvianolic acid D

>  <Product number>
83540

>  <CAS number>
142998-47-8

>  <Molecular formula>
C20H18O10

>  <Molecular weight>
418.36

>  <Class>
Phenylpropanes

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83540

>  <SMILES>
OC1=C(C(C=C(C2=CC(C3=C(O)C=C(O)C4=C3OC(C5=CC=C(C=C5)OC)=CC4=O)=C(C=C2)OC)O6)=O)C6=CC(OC)=C1

$$$$
C28H34O9
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Schisantherin B

>  <Product number>
83542

>  <CAS number>
58546-55-7

>  <Molecular formula>
C28H34O9

>  <Molecular weight>
514.57

>  <Synonyms>
Gomisin B; Wuweizi ester B

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83542

>  <SMILES>
C=C(C)[C@H](CC=C(C)C)CC1=C2C(C(C[C@@H](C3=C(O)C=C(O)C=C3)O2)=O)=C(O)C=C1O

$$$$
C33H24O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sciadopitysin

>  <Product number>
83543

>  <CAS number>
521-34-6

>  <Molecular formula>
C33H24O10

>  <Molecular weight>
580.55

>  <Synonyms>
4',4''',7-Trimethylamentoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Cephalotaxus sp.
Ginkgo sp.
Sciadopitys sp.
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83543

>  <SMILES>
CC1(C)C[C@@H](O)[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O[C@]8([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)
[C@@H](O)[C@@H](CO)O7)C(O)=O)[C@@]5(CO)C)(C)[C@@]3([H])C1

$$$$
C25H28O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sophoraflavanone G

>  <Product number>
83544

>  <CAS number>
97938-30-2

>  <Molecular formula>
C25H28O6

>  <Molecular weight>
424.50

>  <Synonyms>
Kushenol F; Norkurarinone; Vexibinol

>  <Class>
Flavonoids

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83544

>  <SMILES>
CC1(C)CC[C@@]([C@@]2([H])C1)(CC[C@]3(CO)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]5([H])[C@]4(C)C[C@H](O)[C@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@@]5(C)C(O)=O)C(O)=O

$$$$
C48H78O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Soyasaponin Bb

>  <Product number>
83545

>  <CAS number>
51330-27-9

>  <Molecular formula>
C48H78O18

>  <Molecular weight>
943.14

>  <Synonyms>
Soyasaponin B-I; Soyasaponin I

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.
Glycine sp.
Medicago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83545

>  <SMILES>
O=C(OC[C@@H]1CC2=CC(OC)=C(C=C2)OC)[C@]1(O)CC3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(OC)=C3

$$$$
C36H56O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Tenuifolin

>  <Product number>
83546

>  <CAS number>
20183-47-5

>  <Molecular formula>
C36H56O12

>  <Molecular weight>
680.84

>  <Synonyms>
Presenegenin 3-glucoside

>  <Class>
Isoprenoids

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83546

>  <SMILES>
OC(C(C1=C(O)C(O)=C(O)C=C1C2=O)=C3C4=O)=C(O)C(O)=C3C5=C(O)C(O)=C(O)C6=C5C(O[C@@]([C@](O4)([H])[C@@]([H])([C@]([H])(O2)COC7=O)OC(C8=C(C9=C7C=C(O)C(O)=C9O)C(O)=C(O)C(O)=C8)=O)([H])[C@@H]6O)=O

$$$$
C27H34O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Tracheloside

>  <Product number>
83547

>  <CAS number>
33464-71-0

>  <Molecular formula>
C27H34O12

>  <Molecular weight>
550.56

>  <Synonyms>
8'-Hydroxyarctigenin 4'-glucoside; 2-Hydroxyarctiin

>  <Class>
Phenylpropanes

>  <Occurrence>
Carthamus sp.
Trachelospermum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83547

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(O)=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C41H26O26
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Vescalagin

>  <Product number>
83548

>  <CAS number>
36001-47-5

>  <Molecular formula>
C41H26O26

>  <Molecular weight>
934.64

>  <Class>
Tannins

>  <Occurrence>
Castanea sp.
Quercus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83548

>  <SMILES>
OC1=CC=C(/C=C/C2=CC(O)=CC3=C2[C@@H](C4=CC(O)=CC(O)=C4)[C@H](C5=CC=C(O)C=C5)O3)C=C1

$$$$
C26H28O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Vicenin III

>  <Product number>
83549

>  <CAS number>
59914-91-9

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
6-C-Glucosyl 8-C-xylosylapigenin; 4',5,7-Trihydroxyflavone 6-C-glucoside 8-C-xyloside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Crataegus sp.
Desmodium sp.
Ephedra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83549

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=C1

$$$$
C28H22O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
?-Viniferin

>  <Product number>
83550

>  <CAS number>
62218-08-0

>  <Molecular formula>
C28H22O6

>  <Molecular weight>
454.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Gnetum sp.
Hopea sp.
Paeonia sp.
Rheum sp.
Sophora sp.
Vatica sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83550

>  <SMILES>
O=C1C2=C(O)C=C(CO)C=C2[C@]([C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)([H])C4=C1C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=CC=C4

$$$$
C27H30O15
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Vitexin 7-glucoside

>  <Product number>
83551

>  <CAS number>
35109-95-6

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.53

>  <Synonyms>
Afroside; Apigenin 7-O-glucoside 8-C-glucoside; 4',5,7-Trihydroxyflavone 7-O-glucoside 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Beta sp.
Basella sp.
Salvia sp.
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83551

>  <SMILES>
OC1=C(O)C(O)=CC(C(O[C@H]2[C@H](O)[C@H](O)C[C@@](C2)(O)C(O)=O)=O)=C1

$$$$
C27H32O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Cascaroside A

>  <Product number>
83564

>  <CAS number>
53823-08-8

>  <Molecular formula>
C27H32O14

>  <Molecular weight>
580.53

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83564

>  <SMILES>
O=C1NC2=CC=CC=C2[C@@]31[C@@](C[C@H](/C(C(OC)=O)=C\OC)[C@H](CC)C4)([H])N4CC3

$$$$
C14H16O10
  cdxl220001092517452D

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 22 24  1  0        0
 17 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  2  8  1  0        0
  3  9  1  0        0
  5 10  1  0        0
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 10 12  2  0        0
 13 11  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
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 17 18  1  0        0
 18 13  1  0        0
 14 19  1  1        0
 15 20  1  1        0
 17 21  1  1        0
M  END
>  <Reference Substance (en)>
Theogallin

>  <Product number>
83569

>  <CAS number>
17365-11-6

>  <Molecular formula>
C14H16O10

>  <Molecular weight>
344.27

>  <Synonyms>
3-Galloylquinic acid; Quinic acid 3-gallate

>  <Class>
Tannins

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83569

>  <SMILES>
O=C1C(OC)=C(C)C2CC(O)OC(C2(C)C31)CC(C3(C)C4=O)C(C)C=C4OC

$$$$
C22H28N2O4
  cdxl220001092517452D

 29 32  0  0  1  0  0  0  0  0999 V2000
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  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  9  5  1  0        0
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 16 21  1  1        0
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 23 24  2  0        0
 10 25  1  6        0
M  END
>  <Reference Substance (en)>
Corynoxine B

>  <Product number>
83572

>  <CAS number>
17391-18-3

>  <Molecular formula>
C22H28N2O4

>  <Molecular weight>
384.47

>  <Synonyms>
7-Isocorynoxine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Mitragyna sp.
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83572

>  <SMILES>
OC1=CC(C2=C(OC3[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(C5=C(O)C=C(O)C=C5O2)=O)=CC=C1O

$$$$
C22H30O6
  cdxl220001092517452D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.5008    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
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 15 16  2  0        0
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  5 21  1  0        0
 12 22  1  0        0
  3 23  1  0        0
  6 24  2  0        0
M  END
>  <Reference Substance (en)>
Neoquassin

>  <Product number>
83573

>  <CAS number>
76-77-7

>  <Molecular formula>
C22H30O6

>  <Molecular weight>
390.47

>  <Synonyms>
Nigakihemiacetal B; Simalikahemiacetal A

>  <Class>
Isoprenoids

>  <Occurrence>
Picrasma sp.
Quassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83573

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C(O)=C2)O3)=O)C3=C(O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C1

$$$$
C27H30O17
  cdxl220001092517452D

 45 49  0  0  1  0  0  0  0  0999 V2000
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 27 35  1  6        0
 30 36  1  6        0
 22 37  1  6        0
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  3 43  1  0        0
  1 44  1  0        0
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M  END
>  <Reference Substance (en)>
Quercetin 3-sophoroside

>  <Product number>
83575

>  <CAS number>
18609-17-1

>  <Molecular formula>
C27H30O17

>  <Molecular weight>
626.52

>  <Synonyms>
Baimaside; 3,3',4',5,7-Pentahydroxyflavone 3-sophoroside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Casuarina sp.
Equisetum sp.
Fuchsia sp.
Gossypium sp.
Ranunculus sp.
Rosa sp.
Viburnum sp.
Vigna sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83575

>  <SMILES>
OC1=CC=C(C[C@@H](OC(/C=C/C2=CC=C(O)C3=C2C=C(C4=CC=C(O)C(O)=C4)O3)=O)C(O)=O)C=C1O

$$$$
C21H18O14
  cdxl220001092517452D

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   -1.7862    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  3 11  1  0        0
  1 12  1  0        0
  6 13  1  0        0
  9 14  1  0        0
  7 15  2  0        0
  8 16  1  0        0
 14 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 14  1  0        0
 19 22  1  0        0
 23 13  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 28 29  1  6        0
 26 30  1  6        0
 27 31  1  1        0
 25 32  1  1        0
 32 33  1  0        0
 32 34  2  0        0
 20 35  1  0        0
M  END
>  <Reference Substance (en)>
Hibifolin

>  <Product number>
83580

>  <CAS number>
55366-56-8

>  <Molecular formula>
C21H18O14

>  <Molecular weight>
494.36

>  <Synonyms>
Gossypetin 8-glucuronide; 3,3',4',5,7,8-Hexahydroxyflavone 8-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Abelmoschus sp.
Helichrysum sp.
Hibiscus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83580

>  <SMILES>
[H][C@]1(C(COC([C@]([C@H](C)O)(O)C(C)(C)O)=O)=CC2)[N+]2([O-])CC[C@H]1OC(/C(C)=C\C)=O

$$$$
C26H20O10
  cdxl220001092517452D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -4.7854    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4986    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1999   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 10 34  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  3  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 20 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 21  1  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 25  1  0        0
 29 31  1  0        0
 28 32  1  0        0
 19 33  1  0        0
M  END
>  <Reference Substance (en)>
Salvianolic acid C

>  <Product number>
83585

>  <CAS number>
115841-09-3

>  <Molecular formula>
C26H20O10

>  <Molecular weight>
492.43

>  <Class>
Phenylpropanes

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83585

>  <SMILES>
O=C(C(OC)=C(C1=CC=C(C(OC)=C1)OC)O2)C(C2=C3)=C(O)C(OC)=C3OC

$$$$
C20H31NO8
  cdxl220001092517452D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -0.4034    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.7789    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1883    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    0.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    0.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -1.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -1.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.6042    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5625   -2.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 14 16  1  0        0
  6 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  1  0        0
 20 23  1  0        0
 20 24  1  1        0
 22 25  1  0        0
 22 26  1  0        0
 22 27  1  0        0
  2 28  1  0        0
 23 29  1  0        0
 23 30  1  1        0
M  CHG  2   2   1  28  -1
M  END
>  <Reference Substance (en)>
Echimidine N-oxide

>  <Product number>
83590

>  <CAS number>
41093-89-4

>  <Molecular formula>
C20H31NO8

>  <Molecular weight>
413.46

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Echium sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83590

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@H](O)C)=O)=CC2)N2CC[C@H]1OC(/C(C)=C\C)=O

$$$$
C20H20O8
  cdxl220001092517452D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.1436   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8577    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 15 19  1  0        0
 14 21  1  0        0
  8 23  1  0        0
  1 25  1  0        0
  2 27  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Artemetin

>  <Product number>
83719

>  <CAS number>
479-90-3

>  <Molecular formula>
C20H20O8

>  <Molecular weight>
388.37

>  <Synonyms>
Artemisetin; Erianthin; 5-Hydroxy 3,6,7,3',4'-pentamethoxyflavone; Quercetagetin 3,6,7,3',4'-pentamethyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Croton sp.
Inula sp.
Laggera sp.
Tanacetum sp.
Taraxacum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83719

>  <SMILES>
O=C1N2C(/C(C3=C2C=CC=C3)=C4C(C(C=CC=C5)=C5N\4)=O)=NC6=CC=CC=C61

$$$$
C20H31NO6
  cdxl220001092517452D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -0.5810   -0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -1.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    0.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  1        0
 14 22  1  1        0
 10 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 24 26  1  0        0
 24 27  2  0        0
 27 28  1  0        0
M  END
>  <Reference Substance (en)>
Echiumine

>  <Product number>
83749

>  <CAS number>
633-16-9

>  <Molecular formula>
C20H31NO6

>  <Molecular weight>
381.46

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Echium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83749

>  <SMILES>
[H][C@@]12[C@H](OC(C)=O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@H](O)C)=O

$$$$
C23H13N3O2
  cdxl220001092517452D

 28 33  0  0  0  0  0  0  0  0999 V2000
   -2.6476    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9331    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2103    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    1.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0783   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 13  1  0        0
 11 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 18  1  0        0
 20 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 10 27  2  0        0
 19 28  2  0        0
M  END
>  <Reference Substance (en)>
Qingdainone

>  <Product number>
83756

>  <CAS number>
97457-31-3

>  <Molecular formula>
C23H13N3O2

>  <Molecular weight>
363.37

>  <Synonyms>
Candidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Isatis sp.
Kalimeris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83756

>  <SMILES>
O=C(/C=C/C1=CC=C(C=C1)OC)C2=C(C=C(C=C2O)OC)OC

$$$$
C17H27NO6
  cdxl220001092517452D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -2.9794    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4959    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  5  1  0        0
  4  9  1  1        0
  3 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  6 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 20 22  1  0        0
 19 23  1  0        0
 19 24  1  1        0
 18 25  1  1        0
M  END
>  <Reference Substance (en)>
7-Acetylintermedine

>  <Product number>
83759

>  <CAS number>
74243-01-9

>  <Molecular formula>
C17H27NO6

>  <Molecular weight>
341.40

>  <Synonyms>
Intermedine 1-acetate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Borago sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83759

>  <SMILES>
OC1=C(C(/C=C/C2=CC=CC=C2)=O)C(OC)=CC(OC)=C1

$$$$
C18H18O5
  cdxl220001092517452D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.2150    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0716    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2153   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
  6 18  1  0        0
 14 20  1  0        0
  2 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  4 17  1  0        0
M  END
>  <Reference Substance (en)>
Flavokawain A

>  <Product number>
83762

>  <CAS number>
37951-13-6

>  <Molecular formula>
C18H18O5

>  <Molecular weight>
314.33

>  <Synonyms>
Flavokavin A; 2'-Hydroxy 4,4',6'-trimethoxychalcone; 4-Methoxyflavokawain B

>  <Class>
Flavonoids

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83762

>  <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(CO)[C@@]4([H])CC(C)(C)CC5

$$$$
C17H16O4
  cdxl220001092517452D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    2.5006    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
  2 18  1  0        0
  4 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  6 10  1  0        0
  7 11  2  0        0
  9 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
M  END
>  <Reference Substance (en)>
Flavokawain B

>  <Product number>
83763

>  <CAS number>
1775-97-9

>  <Molecular formula>
C17H16O4

>  <Molecular weight>
284.31

>  <Synonyms>
Flavokavain B; Flavokavin B; 2'-Hydroxy 4',6'-dimethoxychalcone; Persicochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83763

>  <SMILES>
O[C@@H]([C@H](O)[C@@H](CO)O1)[C@@H](O[C@]2([H])OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1C3=C(O)C=C4C(C(C=C(C5=CC=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C5)O4)=O)=C3O

$$$$
C30H50O2
  cdxl220001092517452D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5558    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  3 23  1  0        0
  3 24  1  0        0
 21 25  1  0        0
 21 26  1  0        0
  4 27  1  6        0
 10 28  1  6        0
 11 29  1  6        0
  5 30  1  1        0
  9 31  1  1        0
 18 32  1  1        0
 17 33  1  1        0
 33 34  1  0        0
  2 35  1  1        0
M  END
>  <Reference Substance (en)>
Erythrodiol

>  <Product number>
83773

>  <CAS number>
545-48-2

>  <Molecular formula>
C30H50O2

>  <Molecular weight>
442.72

>  <Class>
Isoprenoids

>  <Occurrence>
Betula sp.
Canarium sp.
Centaurium sp.
Euphorbia sp.
Gentiana sp.
Hippophae sp.
Ilex sp.
Olea sp.
Pistacia sp.
Pterocarpus sp.
Terebinthina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83773

>  <SMILES>
[H][C@@]12[C@H](OC(C)=O)CC[N+]1([O-])CC=C2COC([C@@](C(C)C)(O)[C@H](O)C)=O

$$$$
C32H38O19
  cdxl220001092517452D

 52 57  0  0  1  0  0  0  0  0999 V2000
   -2.1434    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
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 10  5  1  0        0
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 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
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 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
 18 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 24  2  1  6        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 26 30  1  6        0
 28 31  1  6        0
 31 32  1  0        0
  7 33  2  0        0
  3 34  1  0        0
  1 35  1  0        0
 27 36  1  1        0
 25 37  1  1        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 38 45  1  6        0
 42 46  1  1        0
 41 47  1  1        0
 23 48  1  6        0
 21 49  1  6        0
 20 50  1  1        0
 22 51  1  1        0
 50 52  1  0        0
M  END
>  <Reference Substance (en)>
Vaccarin

>  <Product number>
83780

>  <CAS number>
53452-16-7

>  <Molecular formula>
C32H38O19

>  <Molecular weight>
726.63

>  <Synonyms>
Apigenin 4'-O-glucoside 6-C-(2-arabinosylglucoside)

>  <Class>
Flavonoids

>  <Occurrence>
Vaccaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83780

>  <SMILES>
N[C@@H](CCC(N)=O)C(O)=O

$$$$
C17H27NO7
  cdxl220001092517452D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -2.9794    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5844    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    2.0923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  5  1  0        0
  4  9  1  1        0
  3 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  6 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 20 22  1  0        0
 19 23  1  0        0
 19 24  1  1        0
 18 25  1  1        0
  5 26  1  0        0
M  CHG  2   5   1  26  -1
M  END
>  <Reference Substance (en)>
7-Acetylintermedine N-oxide

>  <Product number>
83795

>  <CAS number>
685132-59-6

>  <Molecular formula>
C17H27NO7

>  <Molecular weight>
357.40

>  <Synonyms>
Intermedine 1-acetate N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Borago sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83795

>  <SMILES>
O=C(C(OC)=C(C1=CC=C(O)C(OC)=C1)O2)C(C2=C3)=C(O)C=C3OC

$$$$
C5H10N2O3
  cdxl220001092517452D

 10  9  0  0  1  0  0  0  0  0999 V2000
    0.7146    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7146    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4291    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  3  8  1  0        0
  3  1  1  6        0
  6  2  2  0        0
  4  3  1  0        0
  5  4  1  0        0
  6  5  1  0        0
  7  6  1  0        0
M  END
>  <Reference Substance (en)>
L-Glutamine

>  <Product number>
83798

>  <CAS number>
56-85-9

>  <Molecular formula>
C5H10N2O3

>  <Molecular weight>
146.14

>  <Synonyms>
L-2-Aminoglutaramic acid; Glutamic acid 5-amide; Levoglutamide

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83798

>  <SMILES>
O=C(/C(CC(O)=O)=C\C(O)=O)O

$$$$
C18H16O7
  cdxl220001092517452D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   -1.4291   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8577    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  1 20  1  0        0
  8 22  1  0        0
 17 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  7 12  2  0        0
  3 13  1  0        0
 11 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 11  1  0        0
 16 19  1  0        0
M  END
>  <Reference Substance (en)>
Pachypodol

>  <Product number>
83821

>  <CAS number>
33708-72-4

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
4',5-Dihydroxy 3,3',7-trimethoxyflavone; Isorhamnetin 3,7-dimethyl ether; Quercetin 3,3',7-trimethyl ether; 3,3',7-Trimethylquercetin

>  <Class>
Flavonoids

>  <Occurrence>
Acanthopanax sp.
Artemisia sp.
Callicarpa sp.
Croton sp.
Heterotheca sp.
Miliusa sp.
Pogostemon sp.
Viscum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83821

>  <SMILES>
C[C@H](C[C@H](O)[C@@H](O)C(O)(C)C)C1=C2[C@@](CC1)(C)[C@@]3(C)CC[C@@]4([H])C(C)(C)C(CC[C@]4(C)[C@]3([H])[C@@H](O)C2)=O

$$$$
C6H6O6
  cdxl220001092517452D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.7147    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0        0
  4  6  1  0        0
  7  8  2  0        0
  7  9  1  0        0
 10 11  2  0        0
 10 12  1  0        0
  2  4  1  0        0
  3  7  1  0        0
  1 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
M  END
>  <Reference Substance (en)>
cis-Aconitic acid

>  <Product number>
83833

>  <CAS number>
585-84-2

>  <Molecular formula>
C6H6O6

>  <Molecular weight>
174.11

>  <Class>
Organic acids & Esters

>  <Occurrence>
Secale sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83833

>  <SMILES>
C[C@H](C[C@H](O)[C@@H](OC(C)=O)C(O)(C)C)C1=C2[C@@](CC1)(C)[C@@]3(C)CC[C@@]4([H])C(C)(C)C(CC[C@]4(C)[C@]3([H])[C@@H](O)C2)=O

$$$$
C30H50O5
  cdxl220001092517452D

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   -3.5985   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4883    1.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  1  6        0
 11 21  1  1        0
 14 22  1  1        0
  5 23  1  1        0
 10 24  1  1        0
  4 25  1  6        0
  3 26  1  0        0
  3 27  1  0        0
  2 28  2  0        0
  9 29  1  6        0
 19 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 30 33  1  1        0
 31 34  1  1        0
 32 35  1  0        0
 32 36  1  0        0
 32 37  1  0        0
M  END
>  <Reference Substance (en)>
Alisol A

>  <Product number>
83835

>  <CAS number>
19885-10-0

>  <Molecular formula>
C30H50O5

>  <Molecular weight>
490.72

>  <Class>
Isoprenoids

>  <Occurrence>
Alisma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83835

>  <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@]1([H])CC=C3C2=CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@]4([H])[C@@H](CCC(C(C)C)=C)C(O)=O

$$$$
C32H52O6
  cdxl220001092517452D

 40 43  0  0  1  0  0  0  0  0999 V2000
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   -3.0904   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  1  6        0
 11 21  1  1        0
 14 22  1  1        0
  5 23  1  1        0
 10 24  1  1        0
  4 25  1  6        0
  3 26  1  0        0
  3 27  1  0        0
  2 28  2  0        0
  9 29  1  6        0
 19 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 30 33  1  1        0
 31 34  1  1        0
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 32 36  1  0        0
 32 37  1  0        0
 34 38  1  0        0
 38 39  1  0        0
 38 40  2  0        0
M  END
>  <Reference Substance (en)>
Alisol A 24-acetate

>  <Product number>
83836

>  <CAS number>
18674-16-3

>  <Molecular formula>
C32H52O6

>  <Molecular weight>
532.75

>  <Synonyms>
24-Acetylalisol A

>  <Class>
Isoprenoids

>  <Occurrence>
Alisma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83836

>  <SMILES>
O[C@@H]1[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO[C@@]1([H])O[C@@H]3C(C)(C)[C@@](CC[C@]4(C)[C@]5([H])CC[C@@]6([H])[C@@]4(CO7)C[C@@]87[C@]6([H])[C@@](C)(O)[C@H](C=C(C)C)CO8)([H])
[C@]5(C)CC3

$$$$
C31H48O4
  cdxl220001092517452D

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   -0.3120    1.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 37  1  0        0
 18 35  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
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 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
  3 21  1  0        0
  3 22  1  0        0
 12 23  1  1        0
 17 24  1  6        0
 16 25  1  6        0
 11 27  1  6        0
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  4 29  1  6        0
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M  END
>  <Reference Substance (en)>
Dehydrotumulosic acid

>  <Product number>
83837

>  <CAS number>
6754-16-1

>  <Molecular formula>
C31H48O4

>  <Molecular weight>
484.71

>  <Class>
Isoprenoids

>  <Occurrence>
Poria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83837

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]([C@]45[H])([H])[C@@]3(C)CC[C@]4(CC[C@H]5C(C)=C)C(O)=O)([H])C1(C)C

$$$$
C41H66O13
  cdxl220001092517452D

 60 67  0  0  1  0  0  0  0  0999 V2000
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  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  8  7  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  8  1  0        0
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 20 21  1  0        0
 21 17  1  0        0
  2 22  1  1        0
  3 23  1  6        0
  4 24  1  6        0
 10 25  1  6        0
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 28 19  1  0        0
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  1 35  1  1        0
 11 36  1  1        0
 16 37  1  1        0
  9 38  1  0        0
  9 39  1  0        0
 18 26  1  1        0
 18 40  1  0        0
 40 41  1  0        0
 27 41  1  6        0
 32 42  1  1        0
 34 43  2  0        0
 43 44  1  0        0
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 28 46  1  6        0
 19 47  1  1        0
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 22 49  1  0        0
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 53 56  1  1        0
 52 57  1  6        0
 54 58  1  6        0
 55 59  1  0        0
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M  END
>  <Reference Substance (en)>
Bacopaside V

>  <Product number>
83838

>  <CAS number>
620592-16-7

>  <Molecular formula>
C41H66O13

>  <Molecular weight>
766.95

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83838

>  <SMILES>
OC1=CC(O)=C2C(OC(C3=CC=C(O)C=C3)=CC2=O)=C1C4=CC(C5=CC(C6=C(O)C=C(O)C=C6O5)=O)=CC=C4OC

$$$$
C30H46O3
  cdxl220001092517452D

 37 41  0  0  1  0  0  0  0  0999 V2000
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  9 28  1  6        0
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  3 31  1  0        0
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M  END
>  <Reference Substance (en)>
Betulonic acid

>  <Product number>
83839

>  <CAS number>
4481-62-3

>  <Molecular formula>
C30H46O3

>  <Molecular weight>
454.68

>  <Synonyms>
Liquidambaric acid; Liquidambronic acid; 3-Oxobetulinic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Betula sp.
Eucalyptus sp.
Flueggea sp.
Liquidambar sp.
Platanus sp.
Viscum sp.
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83839

>  <SMILES>
OC1=C(O)C(O)=CC2=C1C(C(CC3=O)C(O)=O)=C3OC2=O

$$$$
C31H20O10
  cdxl220001092517452D

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    1.7862    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0        0
 14 40  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 15 17  1  0        0
 17 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 17  1  0        0
 23 24  1  0        0
 10 25  2  0        0
  6 26  1  0        0
  2 27  1  0        0
 19 18  1  0        0
 18 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 20  1  0        0
 21 31  1  0        0
 30 32  2  0        0
 28 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 33  1  0        0
 36 39  1  0        0
M  END
>  <Reference Substance (en)>
Bilobetin

>  <Product number>
83840

>  <CAS number>
521-32-4

>  <Molecular formula>
C31H20O10

>  <Molecular weight>
552.48

>  <Synonyms>
4'-O-Methylamentoflavone; 4',5,5'',7,7''-Pentahydroxy 4'''-methoxy 3''',8-biflavone

>  <Class>
Flavonoids

>  <Occurrence>
Ginkgo sp.
Juniperus sp.
Taxus sp.
Thuja sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83840

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)NCCC2=CC=C(O)C=C2

$$$$
C13H8O8
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.5057   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -1.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    1.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    1.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 11 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  6  1  0        0
  1 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  2  1  0        0
 10 14  1  0        0
  9 15  1  0        0
  8 16  1  0        0
 13 17  2  0        0
  4 18  2  0        0
M  END
>  <Reference Substance (en)>
Brevifolincarboxylic acid

>  <Product number>
83841

>  <CAS number>
18490-95-4

>  <Molecular formula>
C13H8O8

>  <Molecular weight>
292.20

>  <Class>
Tannins

>  <Occurrence>
Phyllanthus sp.
Punica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83841

>  <SMILES>
O=C(O[C@H]([C@@H](O)C(O)=O)C(O)=O)/C=C/C1=CC=C(O)C=C1

$$$$
C17H17NO3
  cdxl220001092517452D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
  1 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
N-trans-p-Coumaroyltyramine

>  <Product number>
83842

>  <CAS number>
36417-86-4

>  <Molecular formula>
C17H17NO3

>  <Molecular weight>
283.32

>  <Synonyms>
Paprazine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.
Dendrobium sp.
Humulus sp.
Liriope sp.
Litsea sp.
Phellodendron sp.
Piper sp.
Polygonatum sp.
Polygonum sp.
Reineckia sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83842

>  <SMILES>
CC1C2=CC(/C=C/C)=CC(OC)=C2OC1C3=CC=C(O)C(OC)=C3

$$$$
C13H12O8
  cdxl220001092517452D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -3.2150   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5005    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5008   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0        0
 16 18  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 13 16  1  0        0
 12 19  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  6        0
  2 15  1  0        0
M  END
>  <Reference Substance (en)>
trans-Coutaric acid

>  <Product number>
83843

>  <CAS number>
27174-07-8

>  <Molecular formula>
C13H12O8

>  <Molecular weight>
296.23

>  <Synonyms>
trans-p-Coumaroyltartaric acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Adiantum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83843

>  <SMILES>
CC1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC=C3C2=CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@]4([H])[C@@H](CCC(C(C)C)=C)C(O)=O

$$$$
C20H22O4
  cdxl220001092517452D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.9275    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4986    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    1.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 15 21  1  0        0
  6 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  7 10  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  2 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
M  END
>  <Reference Substance (en)>
Dehydrodiisoeugenol

>  <Product number>
83844

>  <CAS number>
2680-81-1

>  <Molecular formula>
C20H22O4

>  <Molecular weight>
326.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Myristica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83844

>  <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(/C=C/C3=CC(OC)=C(O)C(OC)=C3)=O)O[C@H](COC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)[C@H]1O

$$$$
C33H50O5
  cdxl220001092517452D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -2.8882   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4593   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0299    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4264    1.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 40  1  0        0
 18 38  1  6        0
  1  2  1  0        0
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  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
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 11 12  1  0        0
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 14 10  2  0        0
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 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
  3 21  1  0        0
  3 22  1  0        0
 12 23  1  1        0
 17 24  1  6        0
 16 25  1  6        0
 11 27  1  6        0
  2 28  1  1        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  2  0        0
  4 32  1  6        0
  5 26  1  1        0
 20 33  1  0        0
 33 34  2  0        0
 33 35  1  0        0
 35 36  1  0        0
 35 37  1  0        0
M  END
>  <Reference Substance (en)>
9-Dehydropachymic acid

>  <Product number>
83845

>  <CAS number>
77012-31-8

>  <Molecular formula>
C33H50O5

>  <Molecular weight>
526.75

>  <Class>
Isoprenoids

>  <Occurrence>
Poria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83845

>  <SMILES>
OC(C=C1OC)=CC=C1/C=C/C(C2=CC=C(O)C=C2)=O

$$$$
C34H42O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
3',6-Disinapoylsucrose

>  <Product number>
83846

>  <CAS number>
139891-98-8

>  <Molecular formula>
C34H42O19

>  <Molecular weight>
754.69

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83846

>  <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)C[C@@H](O)[C@@]5([C@@]4([H])CC(C)(C)CC5)C(O)=O

$$$$
C16H14O4
  cdxl220001092517452D

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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
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 15 10  1  0        0
 13 16  1  0        0
  7 17  2  0        0
  2 18  1  0        0
M  END
>  <Reference Substance (en)>
Echinatin (flavonoid)

>  <Product number>
83847

>  <CAS number>
34221-41-5

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.28

>  <Synonyms>
4,4'-Dihydroxy 2-methoxychalcone; Retrochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Astragalus sp.
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83847

>  <SMILES>
O=C1C2=C(C=C(O)C=C2O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(C4=CC(C)=CC(O)=C41)=O

$$$$
C30H48O4
  cdxl220001092517452D

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    2.8580   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 17 35  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
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 10  5  1  0        0
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 18 12  1  0        0
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 22 18  1  0        0
  3 23  1  0        0
  3 24  1  0        0
 21 25  1  0        0
 21 26  1  0        0
  5 27  1  1        0
  9 28  1  1        0
 18 29  1  1        0
 10 30  1  6        0
  4 31  1  6        0
 16 32  1  6        0
  2 33  1  1        0
 11 34  1  6        0
M  END
>  <Reference Substance (en)>
Echinocystic acid

>  <Product number>
83848

>  <CAS number>
510-30-5

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.70

>  <Class>
Isoprenoids

>  <Occurrence>
Acacia sp.
Chenopodium sp.
Eclipta sp.
Grindelia sp.
Helianthus sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83848

>  <SMILES>
O=C(O[C@@H]1[C@@](C(C)C)(O2)C[C@@H](O)[C@]2(C)[C@@]3([H])[C@@]1([H])[C@H](C)CC3)/C=C/C4=CC=CC=C4

$$$$
C21H20O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 10 15  2  0        0
  7 16  2  0        0
  6 17  1  0        0
  2 18  1  0        0
 12 19  1  0        0
 14 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
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 22 27  1  1        0
 24 28  1  1        0
 25 29  1  6        0
 23 30  1  6        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Emodin 8-glucoside

>  <Product number>
83849

>  <CAS number>
23313-21-5

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Anthraglycoside B; 1,3,8-Trihydroxy 6-methyl 9,10-anthraquinone 8-glucoside

>  <Class>
Quinones

>  <Occurrence>
Fagopyrum sp.
Fallopia sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83849

>  <SMILES>
[H][C@]12[C@]([C@@H](C3=CC(OC)=C(C=C3)OC)OC2)([H])CO[C@@H]1C4=CC(OC)=C(C=C4)OC

$$$$
C24H32O4
  cdxl220001092517452D

 30 33  0  0  1  0  0  0  0  0999 V2000
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    2.6325    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0        0
  6  1  1  0        0
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  8  9  1  0        0
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 17 27  1  6        0
 21 28  1  6        0
 15 29  1  6        0
 18 30  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Englerin B

>  <Product number>
83850

>  <CAS number>
1094250-13-1

>  <Molecular formula>
C24H32O4

>  <Molecular weight>
384.51

>  <Synonyms>
Desglycoloylenglerin A

>  <Class>
Isoprenoids

>  <Occurrence>
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83850

>  <SMILES>
OC(C=CC(/C=C/C(O[C@H]([C@@H](O)C(O)=O)C(O)=O)=O)=C1)=C1OC

$$$$
C22H26O6
  cdxl220001092517452D

 30 33  0  0  1  0  0  0  0  0999 V2000
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  6  7  1  0        0
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  8  4  1  0        0
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M  END
>  <Reference Substance (en)>
(+)-Eudesmin

>  <Product number>
83851

>  <CAS number>
29106-36-3

>  <Molecular formula>
C22H26O6

>  <Molecular weight>
386.44

>  <Synonyms>
O,O-Dimethylpinoresinol; (+)-Pinoresinol dimethyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Haplophyllum sp.
Liriodendron sp.
Magnolia sp.
Virola sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83851

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(OC)=C1[C@H]4[C@H](O[C@]5([H])O[C@H](COC(/C=C/C6=CC(OC)=C(O)C=C6)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C14H14O9
  cdxl220001092517452D

 23 23  0  0  1  0  0  0  0  0999 V2000
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    1.4292    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0        0
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  1  2  2  0        0
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  3  4  2  0        0
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  6  1  1  0        0
  2  7  1  0        0
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 12 13  1  0        0
 13 14  1  0        0
 14 15  1  6        0
M  END
>  <Reference Substance (en)>
trans-Fertaric acid

>  <Product number>
83852

>  <CAS number>
74282-22-7

>  <Molecular formula>
C14H14O9

>  <Molecular weight>
326.26

>  <Synonyms>
trans-Feruloyl tartaric acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Echinacea sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83852

>  <SMILES>
OC1=C(C(/C=C/C2=CC=C(O)C=C2)=O)C(OC)=CC(OC)=C1

$$$$
C38H40O18
  cdxl220001092517452D

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 20  2  1  6        0
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M  END
>  <Reference Substance (en)>
6'''-Feruloylspinosin

>  <Product number>
83853

>  <CAS number>
319480-84-7

>  <Molecular formula>
C38H40O18

>  <Molecular weight>
784.71

>  <Synonyms>
Spinosin B

>  <Class>
Flavonoids

>  <Occurrence>
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83853

>  <SMILES>
O[C@H]1[C@H](O)C[C@@](CC[C@]2([H])[C@]3([H])CC[C@@]4(C)[C@@]2([H])C[C@@]5([H])[C@]4([H])[C@H](C)[C@]6(OC[C@H](C)CC6)O5)([H])[C@]3(C)C1

$$$$
C17H16O5
  cdxl220001092517452D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0        0
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  4 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
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  6 10  1  0        0
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M  END
>  <Reference Substance (en)>
Flavokawain C

>  <Product number>
83854

>  <CAS number>
37308-75-1

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Synonyms>
2',4-Dihydroxy 4',6'-dimethoxy trans-chalcone; Flavokavain C; Flavokavin C; 4-Hydroxyflavokawain B

>  <Class>
Flavonoids

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83854

>  <SMILES>
O=C([H])C1=C(C(O)=C(C2=C(C)C=C(C(C(C)C)=C(O)C(O)=C3C([H])=O)C3=C2O)C(C)=C4)C4=C(C(C)C)C(O)=C1O

$$$$
C27H44O4
  cdxl220001092517452D

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 19 21  1  6        0
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M  END
>  <Reference Substance (en)>
Gitogenin

>  <Product number>
83855

>  <CAS number>
511-96-6

>  <Molecular formula>
C27H44O4

>  <Molecular weight>
432.64

>  <Synonyms>
Digin; 2alpha-Hydroxytigogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Agave sp.
Cestrum sp.
Digitalis sp.
Tribulus sp.
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83855

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=C(O)C(O)=C1

$$$$
C30H30O8
  cdxl220001092517452D

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   -1.7862    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  3 11  1  0        0
 11 12  2  0        0
  2 13  1  0        0
  1 14  1  0        0
  6 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
  9 18  1  0        0
  7 19  1  0        0
  8 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 23 26  1  0        0
 26 27  2  0        0
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 29 24  1  0        0
 25 30  1  0        0
 21 31  1  0        0
 29 32  1  0        0
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 27 34  1  0        0
 26 35  1  0        0
 35 36  1  0        0
 35 37  1  0        0
 32 38  2  0        0
 32 39  1  0        0
 11 40  1  0        0
M  END
>  <Reference Substance (en)>
Gossypol

>  <Product number>
83856

>  <CAS number>
303-45-7

>  <Molecular formula>
C30H30O8

>  <Molecular weight>
518.55

>  <Class>
Isoprenoids

>  <Occurrence>
Gossypium sp.
Thespesia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83856

>  <SMILES>
OC1=CC(/C=C/C(O)=O)=CC(OC)=C1O

$$$$
C15H10O7
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  3 11  1  0        0
  1 12  1  0        0
  6 13  1  0        0
  9 14  1  0        0
  7 15  2  0        0
  8 16  1  0        0
 14 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 14  1  0        0
 19 22  1  0        0
M  END
>  <Reference Substance (en)>
Herbacetin

>  <Product number>
83857

>  <CAS number>
527-95-7

>  <Molecular formula>
C15H10O7

>  <Molecular weight>
302.24

>  <Synonyms>
8-Hydroxykaempferol; Isoarticulatidin; 3,4',5,7,8-Pentahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Calluna sp.
Equisetum sp.
Primula sp.
Prunus sp.
Rhodiola sp.
Sedum sp.
Thespesia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83857

>  <SMILES>
OC1=CC=C(C(C(C2=CC=C(O)C(O)=C2)=CO3)=O)C3=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

$$$$
C10H10O5
  cdxl220001092517452D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
 13 14  2  0        0
 13 15  1  0        0
  1 11  1  0        0
  7 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  5  1  0        0
  3  9  1  0        0
  2 10  1  0        0
M  END
>  <Reference Substance (en)>
trans-5-Hydroxyferulic acid

>  <Product number>
83858

>  <CAS number>
110642-42-7

>  <Molecular formula>
C10H10O5

>  <Molecular weight>
210.18

>  <Class>
Phenylpropanes

>  <Occurrence>
Brassica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83858

>  <SMILES>
CC(C)[C@@]1(O2)C/C=C(C)\CC/C=C(C)\CC[C@H](O)[C@@]2(C)CC1

$$$$
C21H20O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.1413   -0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0020   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4310   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1453   -3.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -1.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  7 13  2  0        0
 14 12  1  1        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 17 20  1  6        0
 16 21  1  1        0
 20 22  1  0        0
 15 23  1  6        0
  8 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 28 30  1  0        0
 27 31  1  0        0
 19  6  1  6        0
M  END
>  <Reference Substance (en)>
3'-Hydroxypuerarin

>  <Product number>
83859

>  <CAS number>
117060-54-5

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
3',4',7-Trihydroxyisoflavone 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83859

>  <SMILES>
CC(C)[C@@]1(O2)C/C=C(C)\CC/C=C(C)\CC[C@H](OC(C)=O)[C@@]2(C)CC1

$$$$
C20H34O2
  cdxl220001092517452D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -0.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
  6 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
  9 18  1  0        0
 11 19  1  0        0
  3 20  1  0        0
  4 21  1  1        0
  6 22  1  6        0
  3 22  1  6        0
M  END
>  <Reference Substance (en)>
Incensole

>  <Product number>
83860

>  <CAS number>
22419-74-5

>  <Molecular formula>
C20H34O2

>  <Molecular weight>
306.48

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83860

>  <SMILES>
O[C@H]([C@H]1O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](C(O)=O)O[C@@]1([H])O[C@@H]4[C@](C)(CO)[C@]5([H])CC[C@@]6(C)[C@]7(C)C[C@@H]
(O)[C@@]8(COC(C)=O)[C@@H](O)[C@H](OC(/C(C)=C/C)=O)C(C)(C)C[C@@]8([H])C7=CC[C@]6([H])[C@@]5(C)CC4

$$$$
C22H36O3
  cdxl220001092517452D

 25 26  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Incensole acetate

>  <Product number>
83861

>  <CAS number>
34701-53-6

>  <Molecular formula>
C22H36O3

>  <Molecular weight>
348.52

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83861

>  <SMILES>
O[C@H]([C@H]1O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](C(O)=O)O[C@@]1([H])O[C@@H]4[C@](C)(CO)[C@]5([H])CC[C@@]6(C)[C@]7(C)C[C@@H]
(O)[C@@]8(COC(C)=O)[C@@H](O)[C@H](OC(/C(C)=C/C)=O)C(C)(C)C[C@@]8([H])C7=CC[C@]6([H])[C@@]5(C)CC4

$$$$
C55H86O24
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Isoescin IA

>  <Product number>
83862

>  <CAS number>
219944-39-5

>  <Molecular formula>
C55H86O24

>  <Molecular weight>
1131.26

>  <Synonyms>
Aescin C; Escin IVa

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83862

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C(C3=CC=C(O)C=C3)O4)=O)C4=C1

$$$$
C55H86O24
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Isoescin IB

>  <Product number>
83863

>  <CAS number>
219944-46-4

>  <Molecular formula>
C55H86O24

>  <Molecular weight>
1131.26

>  <Synonyms>
Aescin D; Escin IVb

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83863

>  <SMILES>
O=C(C(OC)=C(C1=CC=CC=C1)O2)C3=C2C(C=CO4)=C4C=C3

$$$$
C21H20O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Kaempferol 3-rhamnoside

>  <Product number>
83864

>  <CAS number>
482-39-3

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Afzelin; Afzeloside; Kaempferin; 3,4',5,7-Tetrahydroxyflavone 3-rhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Afzelia sp.
Arbutus sp.
Casuarina sp.
Cissus sp.
Euphorbia sp.
Hamamelis sp.
Solidago sp.
Thuja sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83864

>  <SMILES>
O=C(NCNCNCNC(CCC1=CC(O)=C(O)C=C1)=O)CCC2=CC(O)=C(O)C=C2

$$$$
C18H12O4
  cdxl220001092517452D

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  8 21  1  0        0
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  2  3  1  0        0
  3  4  2  0        0
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  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
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  8  9  2  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  2  0        0
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 15  2  1  0        0
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 19 20  2  0        0
 20 11  1  0        0
M  END
>  <Reference Substance (en)>
Karanjin

>  <Product number>
83865

>  <CAS number>
521-88-0

>  <Molecular formula>
C18H12O4

>  <Molecular weight>
292.29

>  <Class>
Flavonoids

>  <Occurrence>
Milletia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83865

>  <SMILES>
O=C(N(CN)CNCNC(CCC1=CC(O)=C(O)C=C1)=O)CCC2=CC(O)=C(O)C=C2

$$$$
C21H28N4O6
  cdxl220001092517452D

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   -7.1445   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
  1 28  1  0        0
  2 29  1  0        0
 24 30  1  0        0
 25 31  1  0        0
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1  1  12
M  SDI   1  4   -2.2539    0.6187   -2.2539    1.0312
M  SDI   1  4   -0.6039    1.0312   -0.6039    0.6187
M  STY  1   2 GEN
M  SLB  1   2   2
M  SAL   2  1  14
M  SDI   2  4   -0.8250    0.6187   -0.8250    1.0312
M  SDI   2  4    0.8250    1.0312    0.8250    0.6187
M  STY  1   3 GEN
M  SLB  1   3   3
M  SAL   3  1  16
M  SDI   3  4    0.6039    0.6187    0.6039    1.0312
M  SDI   3  4    2.2539    1.0312    2.2539    0.6187
M  END
>  <Reference Substance (en)>
Kukoamine A

>  <Product number>
83866

>  <CAS number>
75288-96-9

>  <Molecular formula>
C28H42N4O6

>  <Molecular weight>
530.66

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lycium sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83866

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(O)C(OC)=C2)O3)=O)C3=C1OC

$$$$
C21H28N4O6
  cdxl220001092517452D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -5.7156    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0011   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0        0
  5  6  2  0        0
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M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1  1  14
M  SDI   1  4   -0.1105    0.6187   -0.1105    1.0312
M  SDI   1  4    1.5395    1.0312    1.5395    0.6187
M  STY  1   2 GEN
M  SLB  1   2   2
M  SAL   2  1  12
M  SDI   2  4   -1.5395    0.6187   -1.5395    1.0312
M  SDI   2  4    0.1105    1.0312    0.1105    0.6187
M  STY  1   3 GEN
M  SLB  1   3   3
M  SAL   3  5   2   3   4  15  18
M  SDI   3  4   -7.2550   -1.0312   -7.2550   -0.2062
M  SDI   3  4   -0.6039   -0.2062   -0.6039   -1.0312
M  END
>  <Reference Substance (en)>
Kukoamine B

>  <Product number>
83867

>  <CAS number>
164991-67-7

>  <Molecular formula>
C28H42N4O6

>  <Molecular weight>
530.66

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lycium sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83867

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@]1([H])O[C@@H]([C@@](O[C@@H]2C[C@H](O)CC3=CC[C@]([C@@](C[C@@]4([H])[C@]5([H])[C@H](C)[C@]6(OC[C@H](C)CC6)O4)([H])[C@]5(C)CC7)([H])[C@@]7([H])[C@]32C)([H])O[C@H]
(C)[C@@H]8O)[C@H]8O[C@@]9([H])[C@H](O)[C@@H](O)[C@H](O)CO9

$$$$
C17H14O8
  cdxl220001092517452D

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   -1.7862    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5004    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  6 22  1  0        0
 19 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  3 12  1  0        0
  7 13  2  0        0
  8 14  1  0        0
  9 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
M  END
>  <Reference Substance (en)>
Limocitrin

>  <Product number>
83868

>  <CAS number>
489-33-8

>  <Molecular formula>
C17H14O8

>  <Molecular weight>
346.29

>  <Synonyms>
Gossypetin 3',8-dimethyl ether; 8-Methoxyisorhamnetin; Sedoflorigenin; 3,4',5,7-Tetrahydroxy 3',8-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Dryas sp.
Erica sp.
Primula sp.
Sedum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83868

>  <SMILES>
O=C(CCC1=CC=C(C=C1OC)OC)C2=CC=C(O)C=C2

$$$$
C44H70O17
  cdxl220001092517452D

 69 77  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Liriope muscari Saponin C

>  <Product number>
83869

>  <CAS number>
130551-41-6

>  <Molecular formula>
C44H70O17

>  <Molecular weight>
871.02

>  <Class>
Isoprenoids

>  <Occurrence>
Liriope sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83869

>  <SMILES>
O=C(C1=C2C(O)=C(CO)C(O[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@H]3O)=C1)C5=CC=CC=C5C2=O

$$$$
C17H18O4
  cdxl220001092517452D

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  5  6  2  0        0
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  5  7  1  0        0
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M  END
>  <Reference Substance (en)>
Loureirin A

>  <Product number>
83870

>  <CAS number>
119425-89-7

>  <Molecular formula>
C17H18O4

>  <Molecular weight>
286.32

>  <Synonyms>
4'-Hydroxy 2,4-dimethoxydihydrochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Daemonorops sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83870

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@]1([H])O[C@H]([C@@H](O)[C@H](C)O2)[C@@H](O)[C@]2([H])O[C@@H]3[C@@H](O)[C@@H](O)CO[C@@]3([H])O[C@@H]4[C@](CO)(C)[C@]5([H])CC[C@@]6(C)[C@]7(C)CC[C@@]8(C(O[C@@H]9O
[C@H](CO[C@H]%10[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)[C@@H](O)[C@H](O)[C@H]9O)=O)CCC(C)(C)C[C@@]8([H])C7=CC[C@]6([H])[C@@]5(C)CC4

$$$$
C26H28O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Lucidin 3-primeveroside

>  <Product number>
83871

>  <CAS number>
29706-59-0

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.49

>  <Synonyms>
Ophiohayatone B

>  <Class>
Quinones

>  <Occurrence>
Galium sp.
Morinda sp.
Ophiorrhiza sp.
Rubia sp.
Xanthophytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83871

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(C=C2)=CC3=C2[C@@](O4)([H])[C@](CO3)([H])C(C4=C5OC)=CC=C5OC

$$$$
C59H96O27
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Macranthoidin A

>  <Product number>
83872

>  <CAS number>
140360-29-8

>  <Molecular formula>
C59H96O27

>  <Molecular weight>
1237.38

>  <Synonyms>
Giganteaside J; Giganteoside J

>  <Class>
Isoprenoids

>  <Occurrence>
Dipsacus sp.
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83872

>  <SMILES>
O=C1C(CC2=CC=C(OCO3)C3=C2)=COC4=C(C)C(O)=C(C)C(O)=C41

$$$$
C23H26O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
9-O-Methylnissolin 3-O-glucoside

>  <Product number>
83873

>  <CAS number>
94367-42-7

>  <Molecular formula>
C23H26O10

>  <Molecular weight>
462.45

>  <Synonyms>
9,10-Dimethoxypterocarpan 3-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83873

>  <SMILES>
[H][C@@]12C(C(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)=CC[C@]4([H])[C@@]1(C)[C@H](O)C[C@@]5(C)[C@@]4(C)CC[C@]5([H])[C@H](C)CC[C@H](C(C)(C)O)O[C@H]6[C@H](OC7O[C@H](CO)[C@@H](O)[C@
H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@@H](CO)O6

$$$$
C19H16O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Methylophiopogonone A

>  <Product number>
83874

>  <CAS number>
74805-90-6

>  <Molecular formula>
C19H16O6

>  <Molecular weight>
340.33

>  <Class>
Phenylpropanes

>  <Occurrence>
Ophiopogon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83874

>  <SMILES>
CC(C=C1)(C)OC2=C1C(O)=C(C(C([C@@]34[C@@]5(C/C=C(C(O)=O)/C)OC(C)([C@@]4(C6)[H])C)=C[C@@]6([H])C5=O)=O)C(O3)=C2CC=C(C)C

$$$$
C48H82O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Mogroside III-E

>  <Product number>
83875

>  <CAS number>
88901-37-5

>  <Molecular formula>
C48H82O19

>  <Molecular weight>
963.15

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83875

>  <SMILES>
OC1=C(C(/C=C/C2=CC=C(O)C=C2)=O)C(O)=CC(O)=C1

$$$$
C33H36O8
  cdxl220001092517452D

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 33 43  1  1        0
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M  END
>  <Reference Substance (en)>
Morellic acid

>  <Product number>
83876

>  <CAS number>
5304-71-2

>  <Molecular formula>
C33H36O8

>  <Molecular weight>
560.63

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83876

>  <SMILES>
OC1=C(C(C(C(OC)=C(O)C(C)=C2)=C2C3=O)=O)C3=CC=C1

$$$$
C15H12O5
  cdxl220001092517452D

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    2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0        0
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  2  8  1  0        0
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M  END
>  <Reference Substance (en)>
Naringenin chalcone

>  <Product number>
83877

>  <CAS number>
25515-46-2

>  <Molecular formula>
C15H12O5

>  <Molecular weight>
272.25

>  <Synonyms>
Chalconaringenin; Chalcononaringenin; Isosalipurpol; trans-2',4,4',6'-Tetrahydroxychalcone

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83877

>  <SMILES>
OC1=C(O)C=C(CCOC(C[C@H](CC([H])=O)/C(C([H])=O)=C\C)=O)C=C1

$$$$
C16H12O5
  cdxl220001092517452D

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  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  3 15  1  0        0
 10 16  2  0        0
  7 17  2  0        0
 13 18  1  0        0
 12 19  1  0        0
M  END
>  <Reference Substance (en)>
Obtusifolin

>  <Product number>
83880

>  <CAS number>
477-85-0

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.26

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Gnaphalium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83880

>  <SMILES>
OC1=CC=C(CCOC(C[C@H](CC([H])=O)/C(C([H])=O)=C\C)=O)C=C1

$$$$
C17H20O6
  cdxl220001092517452D

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    1.0717    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  1  0        0
 16 17  2  0        0
 17 14  1  0        0
 14 15  1  1        0
 17 18  1  0        0
 18 19  2  0        0
 15 20  1  0        0
 20 21  2  0        0
 16 22  1  0        0
 20 23  1  0        0
 18 24  1  0        0
  1 25  1  0        0
M  END
>  <Reference Substance (en)>
Oleacein

>  <Product number>
83881

>  <CAS number>
149183-75-5

>  <Molecular formula>
C17H20O6

>  <Molecular weight>
320.34

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83881

>  <SMILES>
OC[C@@H]([C@](CC1=CC=C(O)C(OC)=C1)(O)CO2)[C@H]2C3=CC=C(O)C(OC)=C3

$$$$
C17H20O5
  cdxl220001092517452D

 24 24  0  0  1  0  0  0  0  0999 V2000
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   -0.3572    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5005    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  1  0        0
 16 17  2  0        0
 17 14  1  0        0
 14 15  1  1        0
 17 18  1  0        0
 18 19  2  0        0
 15 20  1  0        0
 20 21  2  0        0
 16 22  1  0        0
 20 23  1  0        0
 18 24  1  0        0
M  END
>  <Reference Substance (en)>
Oleocanthal

>  <Product number>
83882

>  <CAS number>
289030-99-5

>  <Molecular formula>
C17H20O5

>  <Molecular weight>
304.34

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83882

>  <SMILES>
O=C(C=C(C1=C(O)C=CC=C1)O2)C(C2=C3OC)=C(O)C=C3OC

$$$$
C20H24O7
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
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   -2.2876    1.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
 19 24  1  0        0
  6 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  4  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
  8 12  1  6        0
 12 13  1  0        0
  9 14  1  6        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
  1 22  1  0        0
  9 23  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Olivil

>  <Product number>
83883

>  <CAS number>
2955-23-9

>  <Molecular formula>
C20H24O7

>  <Molecular weight>
376.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Carissa sp.
Eupatorium sp.
Fraxinus sp.
Olea sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83883

>  <SMILES>
O=C(OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C(CC(OCC3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=O)(O)CC(OCC5=CC=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C5)=O

$$$$
C17H14O6
  cdxl220001092517452D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   -2.5008    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0        0
 22 23  1  0        0
  1 20  1  0        0
  6 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  7 12  2  0        0
  3 13  1  0        0
 11 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 11  1  0        0
 14 19  1  0        0
M  END
>  <Reference Substance (en)>
Panicolin

>  <Product number>
83884

>  <CAS number>
41060-16-6

>  <Molecular formula>
C17H14O6

>  <Molecular weight>
314.29

>  <Synonyms>
2',5-Dihydroxy 7,8-dimethoxyflavone; Skullcapflavone I

>  <Class>
Flavonoids

>  <Occurrence>
Andrographis sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83884

>  <SMILES>
O[C@H]1[C@H](OC2=CC=C(COC(CC(CC(O)=O)(O)C(OCC3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3)=O)=O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O

$$$$
C45H56O25
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Parishin

>  <Product number>
83885

>  <CAS number>
62499-28-9

>  <Molecular formula>
C45H56O25

>  <Molecular weight>
996.91

>  <Class>
Organic acids & Esters

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83885

>  <SMILES>
O=C(OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)CC(CC(OCC3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3)=O)(O)C(O)=O

$$$$
C32H40O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Parishin B

>  <Product number>
83886

>  <CAS number>
174972-79-3

>  <Molecular formula>
C32H40O19

>  <Molecular weight>
728.65

>  <Class>
Organic acids & Esters

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83886

>  <SMILES>
O=C(OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)CC(CC(O)=O)(O)C(O)=O

$$$$
C32H40O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Parishin C

>  <Product number>
83887

>  <CAS number>
174972-80-6

>  <Molecular formula>
C32H40O19

>  <Molecular weight>
728.65

>  <Class>
Organic acids & Esters

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83887

>  <SMILES>
OC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@@]4([H])[C@](C)(O)[C@H](C)CC5

$$$$
C19H24O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Parishin E

>  <Product number>
83888

>  <CAS number>
952068-57-4

>  <Molecular formula>
C19H24O13

>  <Molecular weight>
460.39

>  <Class>
Organic acids & Esters

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83888

>  <SMILES>
OC1=C(C(C(OC)=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(OC)=C1OC

$$$$
C36H58O10
  cdxl220001092517452D

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 45 46  1  0        0
  4 47  1  6        0
 10 48  1  6        0
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M  END
>  <Reference Substance (en)>
Pedunculoside

>  <Product number>
83889

>  <CAS number>
42719-32-4

>  <Molecular formula>
C36H58O10

>  <Molecular weight>
650.84

>  <Synonyms>
Peduncloside

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83889

>  <SMILES>
OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1O

$$$$
C18H16O7
  cdxl220001092517452D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0        0
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  1 20  1  0        0
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  8 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
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  9 10  1  0        0
 10  5  1  0        0
  3 11  1  0        0
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 15 16  2  0        0
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M  END
>  <Reference Substance (en)>
Penduletin

>  <Product number>
83890

>  <CAS number>
569-80-2

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
4',5-Dihydroxy 3,6,7-trimethoxyflavone; 6-Hydroxykaempferol 3,6,7-trimethyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Callicarpa sp.
Caryopteris sp.
Cleome sp.
Conyza sp.
Croton sp.
Dendranthema sp.
Heterotheca sp.
Inula sp.
Ononis sp.
Oxalis sp.
Rabdosia sp.
Salvia sp.
Scrophularia sp.
Sta
chys sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83890

>  <SMILES>
CC1(C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@]3([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)CC[C@]4([H])C1=CC[C@]([C@@](C[C@@H](O)[C@]5([H])[C@@]6(C)OC(C(C)C)=CC6=O)(C)[C@]5(C)C7)([H])[C@@
]4(C)C7=O

$$$$
C14H12O4
  cdxl220001092517452D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0        0
  2  3  1  0        0
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  6  1  1  0        0
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 15 16  2  0        0
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 15 17  1  0        0
 13 18  1  0        0
M  END
>  <Reference Substance (en)>
trans-Piceatannol

>  <Product number>
83891

>  <CAS number>
10083-24-6

>  <Molecular formula>
C14H12O4

>  <Molecular weight>
244.24

>  <Synonyms>
Astringenin; 3,3',4,5'-Stilbenetetrol; trans-3,3',4,5'-Tetrahydroxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Melaleuca sp.
Picea sp.
Pinus sp.
Rheum sp.
Tsuga sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83891

>  <SMILES>
CC(C)CCC(C1=C(O)C=C(C)OC1=O)=O

$$$$
C42H64O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Picfeltarraenin IB

>  <Product number>
83892

>  <CAS number>
97230-46-1

>  <Molecular formula>
C42H64O14

>  <Molecular weight>
792.95

>  <Class>
Isoprenoids

>  <Occurrence>
Picria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83892

>  <SMILES>
O[C@@H]1[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(CO)[C@@](CC[C@]3(C)[C@]4([H])CC=C5[C@@]3(C)CC[C@]6(C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O[
C@]9([H])OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](C)O8)=O)[C@@]5([H])CC(C)(C)CC6)([H])[C@]4(C)C1

$$$$
C12H16O4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Pogostone

>  <Product number>
83893

>  <CAS number>
23800-56-8

>  <Molecular formula>
C12H16O4

>  <Molecular weight>
224.25

>  <Synonyms>
Dhelwangin

>  <Class>
Organic acids & Esters

>  <Occurrence>
Pogostemon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83893

>  <SMILES>
OC(C=C(OC(C=C(O)C([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2OC[C@@](CO)(O)[C@H]2O)O1)=C3O)=C3C4=O)C4=C5)=C5OC

$$$$
C53H86O23
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Polygalasaponin F

>  <Product number>
83894

>  <CAS number>
882664-74-6

>  <Molecular formula>
C53H86O23

>  <Molecular weight>
1091.24

>  <Class>
Isoprenoids

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83894

>  <SMILES>
CC1(C)CC[C@@](CCC2=C3CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)C[C@H](O)[C@H](O)[C@@]5(C)C(O)=O)(C(O)=O)[C@@]3([H])C1

$$$$
C25H28O15
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Polygalaxanthone III

>  <Product number>
83895

>  <CAS number>
162857-78-5

>  <Molecular formula>
C25H28O15

>  <Molecular weight>
568.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83895

>  <SMILES>
OC1=CC(O)=CC2=C1[C@@]([H])([C@@]3([H])O)C4=C(C=C(O)C5=C4O[C@H](C6=CC(O)=C(O)C=C6)[C@@H](O)C5)O[C@]3(C7=CC(O)=C(O)C=C7)O2

$$$$
C29H44O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Polygalic acid

>  <Product number>
83896

>  <CAS number>
1260-04-4

>  <Molecular formula>
C29H44O6

>  <Molecular weight>
488.66

>  <Synonyms>
Senegenic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83896

>  <SMILES>
CC1(C)[C@@H](O)[C@H](O)[C@]2(CO)[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](CO)(C)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1

$$$$
C30H24O12
  cdxl220001092517452D

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   -2.9681   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    0.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    1.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -0.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  1  1  0        0
  1  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  2  1  0        0
  6 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  7  1  0        0
  4 17  1  0        0
  9 18  1  0        0
 11 19  1  0        0
 14 20  1  0        0
 15 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 16  1  0        0
 22 25  1  1        0
 23 26  1  6        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 28 32  1  0        0
 29 33  1  0        0
  8 34  1  0        0
 17 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 17  1  0        0
 37 40  1  0        0
 36 41  1  0        0
  8 42  1  1        0
  4 42  1  1        0
 42 43  1  0        0
 42 44  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin A1

>  <Product number>
83897

>  <CAS number>
103883-03-0

>  <Molecular formula>
C30H24O12

>  <Molecular weight>
576.50

>  <Synonyms>
(+)-Epicatechin-(4beta-8,2beta-O-7)-catechin; Proanthocyanidin A1

>  <Class>
Tannins

>  <Occurrence>
Arachis sp.
Areca sp.
Litchi sp.
Rhododendron sp.
Theobroma sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83897

>  <SMILES>
CC([C@H](OC(C)=O)[C@@H]1OC(/C(C)=C\C)=O)(C)OC2=C1C(O3)=C(C=C2)C=CC3=O

$$$$
C30H50O6
  cdxl220001092517452D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -3.3638   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6494   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9349   -2.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    0.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    2.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    0.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -2.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  3 23  1  0        0
 21 24  1  0        0
 21 25  1  0        0
 23 26  1  0        0
  2 27  1  1        0
  5 28  1  1        0
  9 29  1  1        0
 18 30  1  1        0
 20 31  1  1        0
 17 32  1  1        0
 16 34  1  6        0
 32 33  1  0        0
 19 35  1  6        0
 10 36  1  6        0
 11 37  1  6        0
  3 38  1  6        0
  4 39  1  6        0
M  END
>  <Reference Substance (en)>
Protoescigenin

>  <Product number>
83898

>  <CAS number>
20853-07-0

>  <Molecular formula>
C30H50O6

>  <Molecular weight>
506.71

>  <Synonyms>
Protoaescigenin

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83898

>  <SMILES>
O[C@@H]1CCN2[C@]1([H])C(CO)=CC2

$$$$
C21H22O7
  cdxl220001092517452D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -1.6002   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    0.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
 12 16  1  0        0
  1 17  2  0        0
 14 18  1  1        0
 13 19  1  1        0
 19 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 18 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 24 26  2  0        0
 26 27  1  0        0
 23 28  2  0        0
M  END
>  <Reference Substance (en)>
Pteryxin

>  <Product number>
83899

>  <CAS number>
737005-97-9

>  <Molecular formula>
C21H22O7

>  <Molecular weight>
386.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Peucedanum sp.

>  <Notes>
Substance is offered as racemic mixture with unknown proportions.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83899

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(OC)=C1

$$$$
C8H13NO2
  cdxl220001092517452D

 12 13  0  0  1  0  0  0  0  0999 V2000
   -1.5581    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    0.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -1.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  2  9  1  6        0
  3 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
M  END
>  <Reference Substance (en)>
Retronecine

>  <Product number>
83901

>  <CAS number>
480-85-3

>  <Molecular formula>
C8H13NO2

>  <Molecular weight>
155.19

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83901

>  <SMILES>
OC1=CC(/C=C/C2=CC(O)=CC(O)=C2)=CC=C1OC

$$$$
C16H12O6
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1436    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
  8 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Rhamnocitrin

>  <Product number>
83902

>  <CAS number>
569-92-6

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.26

>  <Synonyms>
Kaempferol 7-methyl ether; 7-Methylkaempferol; 3,4',5-Trihydroxy 7-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Aesculus sp.
Artemisia sp.
Astragalus sp.
Echinops sp.
Iris sp.
Melissa sp.
Morus sp.
Nervilia sp.
Oxytropis sp.
Phyllanthus sp.
Populus sp.
Solanum sp.
Tamarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83902

>  <SMILES>
O=C1C2=CC=CC=C2C(C3=C1C=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@@H](O)[C@H](O)[C@H]4O)=C3O)=O

$$$$
C15H14O4
  cdxl220001092517452D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
  2 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  3 15  1  0        0
 13 16  1  0        0
 11 17  1  0        0
M  END
>  <Reference Substance (en)>
Rhapontigenin

>  <Product number>
83903

>  <CAS number>
500-65-2

>  <Molecular formula>
C15H14O4

>  <Molecular weight>
258.27

>  <Synonyms>
4'-Methoxy 3,3',5-stilbenetriol; Pontigenin; Prontigenin; Protigenin; Rhapontin aglycone; Rhapontin genin

>  <Class>
Phenylpropanes

>  <Occurrence>
Picea sp.
Rheum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83903

>  <SMILES>
OC1=C(C2=O)C(OC(C3=CC=C(C=C3)OC)=C2OC)=CC(O)=C1OC

$$$$
C25H26O13
  cdxl220001092517452D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -3.9296    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
  8 10  2  0        0
  9 11  2  0        0
  7 12  2  0        0
 10 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  8  1  0        0
 15 17  1  0        0
 18 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 20 24  1  1        0
 24 25  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 28 32  1  6        0
 23 33  1  6        0
 21 34  1  6        0
 22 35  1  1        0
 27 36  1  1        0
 29 37  1  1        0
 16 38  1  0        0
 26 25  1  6        0
M  END
>  <Reference Substance (en)>
Ruberythric acid

>  <Product number>
83904

>  <CAS number>
152-84-1

>  <Molecular formula>
C25H26O13

>  <Molecular weight>
534.47

>  <Synonyms>
Alizarin 2-beta-primeveroside; Rubianic acid; Rubierythric acid

>  <Class>
Quinones

>  <Occurrence>
Oldenlandia sp.
Opiorrhiza sp.
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83904

>  <SMILES>
O=C(C=C1OCO2)[C@]3([H])C[C@@H](C)[C@H](C)[C@@]4([H])C5=CC6=C(OCO6)C=C5O[C@]12[C@]43[H]

$$$$
C18H16O7
  cdxl220001092517452D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  2 20  1  0        0
 10 22  1  0        0
 16 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  5  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  8  1  0        0
  9 12  2  0        0
 11 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Santin

>  <Product number>
83905

>  <CAS number>
27782-63-4

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
Centauridin; 5,7-Dihydroxy 3,4',6-trimethoxyflavone; 6-Hydroxykaempferol 3,4',6-trimethyl ether; 3-Methylbetuletol

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83905

>  <SMILES>
OC1=C2C(CC(C)C(C)CC(C2=C3OC)=CC(OC)=C3OC)=CC(OC)=C1OC

$$$$
C20H20O6
  cdxl220001092517452D

 29 34  0  0  1  0  0  0  0  0999 V2000
   -1.8659    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2775    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  2  1  0        0
  4 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 10 14  1  0        0
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 15 16  1  0        0
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 17 11  1  0        0
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 18 24  2  0        0
 10 25  1  6        0
 11 26  1  6        0
 14 27  1  6        0
 12 23  1  6        0
 15 28  1  1        0
 17 29  1  1        0
M  END
>  <Reference Substance (en)>
Sauchinone

>  <Product number>
83906

>  <CAS number>
177931-17-8

>  <Molecular formula>
C20H20O6

>  <Molecular weight>
356.37

>  <Class>
Phenylpropanes

>  <Occurrence>
Saururus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83906

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@]2([H])[C@H](C=C)[C@H](CC(O)=O)C(C(OC)=O)=CO2)[C@@H]1O

$$$$
C23H30O6
  cdxl220001092517452D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0518   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8058   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    2.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 14 20  1  0        0
 15 22  1  0        0
 12 24  1  0        0
 11 26  1  0        0
 10 28  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  7  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  8  2  0        0
  1 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16  2  2  0        0
 13 17  1  0        0
  5 18  1  0        0
  4 19  1  0        0
M  END
>  <Reference Substance (en)>
Schisanhenol

>  <Product number>
83907

>  <CAS number>
69363-14-0

>  <Molecular formula>
C23H30O6

>  <Molecular weight>
402.48

>  <Synonyms>
Gomisin K3; Schizanhenol

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83907

>  <SMILES>
O[C@@H]([C@H](O)[C@H]1O)[C@@H](CO)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@H](O)C[C@@]3(O)C)([H])C(C(O)=O)=CO2

$$$$
C17H24O11
  cdxl220001092517452D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.8577    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7146    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0        0
 25 27  1  0        0
 28 29  1  0        0
 17 25  1  0        0
 19 28  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  2  8  1  1        0
  4  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 10  1  0        0
 11 16  1  1        0
 12 17  1  1        0
 16 18  2  0        0
 13 19  1  0        0
 10 20  1  1        0
  7 21  1  0        0
  1 22  1  6        0
  3 23  1  6        0
 19 24  2  0        0
M  END
>  <Reference Substance (en)>
Secoxyloganin

>  <Product number>
83908

>  <CAS number>
58822-47-2

>  <Molecular formula>
C17H24O11

>  <Molecular weight>
404.37

>  <Synonyms>
Secologanoside 11-methyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Lonicera sp.
Mentzelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83908

>  <SMILES>
OC(C=CC(CCC(/C=C/CCCCCCC)=O)=C1)=C1OC

$$$$
C16H24O11
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.2775   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -2.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0        0
 28 30  1  0        0
  3 28  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  6 10  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 14 17  1  6        0
 16 18  1  6        0
 11 19  1  6        0
  9 20  1  6        0
  9 21  1  1        0
  7 22  1  1        0
  5 23  1  1        0
  4 24  1  1        0
 15 25  1  1        0
 13 26  1  1        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Shanzhiside

>  <Product number>
83909

>  <CAS number>
29836-27-9

>  <Molecular formula>
C16H24O11

>  <Molecular weight>
392.36

>  <Class>
Isoprenoids

>  <Occurrence>
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83909

>  <SMILES>
OC(C=CC(CCC(/C=C/CCCCCCCCC)=O)=C1)=C1OC

$$$$
C19H28O3
  cdxl220001092517452D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8576    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 10 20  2  0        0
M  END
>  <Reference Substance (en)>
8-Shogaol

>  <Product number>
83910

>  <CAS number>
36700-45-5

>  <Molecular formula>
C19H28O3

>  <Molecular weight>
304.42

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83910

>  <SMILES>
O=C(C=C(C1=CC=C(O)C=C1)O2)C3=C2C=C(C([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3O)OC

$$$$
C21H32O3
  cdxl220001092517452D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -5.0012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2869   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  1 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 10 20  2  0        0
 19 21  1  0        0
 21 22  1  0        0
M  END
>  <Reference Substance (en)>
10-Shogaol

>  <Product number>
83911

>  <CAS number>
36752-54-2

>  <Molecular formula>
C21H32O3

>  <Molecular weight>
332.48

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83911

>  <SMILES>
[H][C@@]12[C@@]([C@H](C3=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=C3)OC2)([H])CO[C@H]1C5=CC(OC)=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(OC)=C5

$$$$
C22H22O10
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.2947    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Swertisin

>  <Product number>
83912

>  <CAS number>
6991-10-2

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.40

>  <Synonyms>
4',5-Dihydroxy 7-methoxyflavone 6-C-glucoside; Flavocommelitin; Genkwanin 6-C-glucoside; 7-O-Methylapigenin 6-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Desmodium sp.
Gentianella sp.
Iris sp.
Lomatogonium sp.
Lopatherum sp.
Passiflora sp.
Saccharum sp.
Swertia sp.
Tragopogon sp.
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83912

>  <SMILES>
[H][C@@]12[C@@]([C@H](C3=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=C3)OC2)([H])CO[C@H]1C5=CC(OC)=C(O)C(OC)=C5

$$$$
C34H46O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
(-)-Syringaresinol 4,4'-di-O-beta-D-glucoside

>  <Product number>
83913

>  <CAS number>
66791-77-3

>  <Molecular formula>
C34H46O18

>  <Molecular weight>
742.72

>  <Class>
Phenylpropanes

>  <Occurrence>
Acanthopanax sp.
Ilex sp.
Phellodendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83913

>  <SMILES>
O=C(C=C(C1=CC=CC=C1)O2)C(C2=C3)=C(O)C=C3OC

$$$$
C28H36O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
(-)-Syringaresinol 4-O-beta-D-glucoside

>  <Product number>
83914

>  <CAS number>
137038-13-2

>  <Molecular formula>
C28H36O13

>  <Molecular weight>
580.58

>  <Class>
Phenylpropanes

>  <Occurrence>
Albizia sp.
Asparagus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83914

>  <SMILES>
C[C@H](CC1)CO[C@]21O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C

$$$$
C16H12O4
  cdxl220001092517452D

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    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  1 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Tectochrysin

>  <Product number>
83915

>  <CAS number>
520-28-5

>  <Molecular formula>
C16H12O4

>  <Molecular weight>
268,26

>  <Synonyms>
5-Hydroxy 7-methoxyflavone; 7-Methylchrysin

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Kaempferia sp.
Oroxylum sp.
Pinus sp.
Populus sp.
Prunus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83915

>  <SMILES>
CC1=C(C(C)=O)C(O)=C(C(OC)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C3)C3=C1

$$$$
C27H44O3
  cdxl220001092517452D

 36 41  0  0  1  0  0  0  0  0999 V2000
   -3.4572   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5993    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7505    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -2.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    0.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 19 25  1  1        0
 23 26  1  1        0
 12 27  1  1        0
  5 28  1  1        0
  9 29  1  1        0
  2 30  1  1        0
  4 31  1  6        0
 10 32  1  6        0
 11 33  1  6        0
 17 34  1  6        0
 16 35  1  6        0
 19 21  1  6        0
 20 36  1  6        0
M  END
>  <Reference Substance (en)>
Tigogenin

>  <Product number>
83916

>  <CAS number>
77-60-1

>  <Molecular formula>
C27H44O3

>  <Molecular weight>
416.64

>  <Class>
Isoprenoids

>  <Occurrence>
Agave sp.
Cestrum sp.
Costus sp.
Digitalis sp.
Lilium sp.
Smilax sp.
Solanum sp.
Tribulus sp.
Trigonella sp.
Yucca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83916

>  <SMILES>
OC1=C(C(CCC2=CC=C(O)C=C2)=O)C(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C1

$$$$
C20H24O9
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9296   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
  7 28  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  1 11  1  0        0
  2 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
  3 15  1  0        0
  9 16  1  0        0
 17 16  1  1        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 22 23  1  6        0
 20 24  1  6        0
 21 25  1  1        0
 19 26  1  1        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Tinnevellin glucoside

>  <Product number>
83917

>  <CAS number>
80358-06-1

>  <Molecular formula>
C20H24O9

>  <Molecular weight>
408.40

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83917

>  <SMILES>
OC1=C(CO)C=CC=C1

$$$$
C21H24O10
  cdxl220001092517452D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
  2 11  1  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  9 19  2  0        0
 20 11  1  1        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 25 26  1  6        0
 23 27  1  6        0
 22 28  1  1        0
 24 29  1  1        0
 28 30  1  0        0
 16 31  1  0        0
M  END
>  <Reference Substance (en)>
Trilobatin

>  <Product number>
83918

>  <CAS number>
4192-90-9

>  <Molecular formula>
C21H24O10

>  <Molecular weight>
436.41

>  <Synonyms>
Phloretin 4'-glucoside; p-Phloridzin; p-Phlorizin; Prunin dihydrochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Lithocarpus sp.
Malus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83918

>  <SMILES>
O[C@H]1[C@@](O[C@H]2[C@@H](C[C@@](O[C@@H]3[C@@H](C)O[C@](O[C@H]4[C@H](C[C@@](O[C@@H]5CC6=CC[C@]([C@](CC[C@@H]7C(C)=O)(O)[C@]7(C)[C@H](C(O/C=C/C8=CC=CC=C8)=O)[C@H]9OC(C)=O)(O)C9[C@@]6(C)CC5)([H])O[C@@H
]4C)OC)([H])C[C@@H]3OC)([H])O[C@@H]2C)OC)([H])O[C@H](C)[C@@H](O)[C@H]1OC

$$$$
C7H8O2
  cdxl220001092517452D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.7161    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -0.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  8  1  0        0
  5  7  1  0        0
  8  9  1  0        0
M  END
>  <Reference Substance (en)>
Salicylic alcohol

>  <Product number>
83937

>  <CAS number>
90-01-7

>  <Molecular formula>
C7H8O2

>  <Molecular weight>
124.14

>  <Synonyms>
Diathesin; Salicain; Salicyl alcohol; 
Saligenin; Saligenol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Populus sp.
Salix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/salicylic-alcohol-83937

>  <SMILES>
C[C@@H](O[C@](O[C@H]1[C@H](C[C@@](O[C@@H]2CC(CC[C@]3([H])[C@]4([H])[C@H](OC(C)=O)[C@@H](C(O/C=C/C5=CC=CC=C5)=O)[C@@]6(C)[C@]3(O)CC[C@@H]6C(C)=O)[C@]4(C)CC2)([H])O[C@@H]1C)OC)([H])C7)[C@@H](O[C@@]8([H]
)[C@H](O)[C@@H]([C@H](O)[C@@H](C)O8)OC)[C@@H]7OC

$$$$
C60H88O21
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Condurango glycoside E2

>  <Product number>
83940

>  <CAS number>
115784-09-3

>  <Molecular formula>
C60H88O21

>  <Molecular weight>
1145.33

>  <Class>
Isoprenoids

>  <Occurrence>
Marsdenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83940

>  <SMILES>
CC(C)CC(O[C@H](OC=C1COC(C)=O)[C@@]2([H])C1=C[C@H](OC(CC(C)C)=O)[C@@]23OC3)=O

$$$$
C53H78O17
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   -8.1581   -2.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238   -2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -0.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 70 71  1  0        0
 72 73  1  0        0
 74 75  1  0        0
 16 70  1  6        0
  2 72  1  6        0
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  4  5  1  0        0
  5  6  1  0        0
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 39 41  1  1        0
 41 42  2  0        0
 41 43  1  0        0
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 45 46  2  0        0
 46 47  1  0        0
 47 48  2  0        0
 48 49  1  0        0
 49 50  2  0        0
 50 51  1  0        0
 51 52  2  0        0
 52 47  1  0        0
 40 53  2  0        0
 26 54  1  1        0
 36 55  1  6        0
 55 56  1  0        0
 56 57  2  0        0
 56 58  1  0        0
 34 59  1  1        0
 33 60  1  1        0
  1 61  1  6        0
  3 62  1  6        0
  7 63  1  1        0
  4 63  1  0        0
  6 64  1  1        0
 18 65  1  6        0
 10 66  1  1        0
  4 67  1  6        0
 32 68  1  6        0
 31 69  1  1        0
M  END
>  <Reference Substance (en)>
Condurango glycoside A

>  <Product number>
83941

>  <CAS number>
11051-90-4

>  <Molecular formula>
C53H78O17

>  <Molecular weight>
987.18

>  <Class>
Isoprenoids

>  <Occurrence>
Marsdenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83941

>  <SMILES>
[O-]/[N+](C(C=C1)=CC=C1C(O)=O)=N\C#N

$$$$
C22H30O8
  cdxl220001092517452D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.9275   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9275   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    1.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  8 12  2  0        0
 10 13  1  0        0
  3 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
  4 19  2  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  5  1  0        0
 20 22  1  1        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 25 27  1  0        0
 23 28  2  0        0
 29 30  1  0        0
 21 30  1  6        0
 21 29  1  1        0
  5 31  1  1        0
M  END
>  <Reference Substance (en)>
Valtrate

>  <Product number>
83949

>  <CAS number>
18296-44-1

>  <Molecular formula>
C22H30O8

>  <Molecular weight>
422.47

>  <Synonyms>
Halazuchrome B; Valepotriate; Valtratum

>  <Class>
Isoprenoids

>  <Occurrence>
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83949

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(/C(C[C@@H](C)[C@@](C)(O)C2=O)=C/C)=O)[H]

$$$$
C8H5N3O3
  cdxl220001092517452D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8248    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
 13 14  3  0        0
  5 10  1  0        0
  9 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
M  CHG  2   7   1   8  -1
M  END
>  <Reference Substance (en)>
Calvatic acid

>  <Product number>
83962

>  <CAS number>
54723-08-9

>  <Molecular formula>
C8H5N3O3

>  <Molecular weight>
191.14

>  <Synonyms>
Alvatic acid; Calvatinic acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Calvatia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83962

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(/C(C[C@@H](C)[C@@](C)(O)C2=O)=C/C)=O)[H]

$$$$
C18H25NO5
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0016    1.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3093    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  6        0
 19 22  1  1        0
 15 23  1  1        0
 12 24  2  0        0
  6 16  1  0        0
 13 25  2  0        0
 25 26  1  0        0
M  END
>  <Reference Substance (en)>
Integerrimine

>  <Product number>
83968

>  <CAS number>
480-79-5

>  <Molecular formula>
C18H25NO5

>  <Molecular weight>
335.39

>  <Synonyms>
Squalidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Gynura sp.
Petasites sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83968

>  <SMILES>
O=C1OCC2=CCN3[C@@]2([H])[C@@](OC([C@]([C@@H](C)Cl)(O)C[C@@H](C)[C@]1(C)O)=O)([H])CC3

$$$$
C18H25NO6
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.5893    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.0945    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    1.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.0933    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  6        0
 19 22  1  1        0
 15 23  1  1        0
 12 24  2  0        0
  6 16  1  0        0
 13 25  2  0        0
 25 26  1  0        0
  2 27  1  0        0
M  CHG  2   2   1  27  -1
M  END
>  <Reference Substance (en)>
Integerrimine N-oxide

>  <Product number>
83969

>  <CAS number>
85955-28-8

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.39

>  <Synonyms>
Squalidine N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Gynura sp.
Petasites sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83969

>  <SMILES>
C[C@@H]1[C@@]2([H])N(CCC(C=C3OC)=C2C=C3OC)CC4=C(C(OC)=CC=C41)OC

$$$$
C18H26ClNO6
  cdxl220001092517452D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0        0
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 22 26  1  0        0
  5 27  1  6        0
  1 28  1  6        0
M  END
>  <Reference Substance (en)>
Jaconine

>  <Product number>
83970

>  <CAS number>
480-75-1

>  <Molecular formula>
C18H26NO6Cl

>  <Molecular weight>
387.86

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83970

>  <SMILES>
O=C([C@H]1[C@@]2([H])C[C@]3([H])C4=C(CCN3C[C@@]2([H])C[C@@H](OC(/C=C/C5=CC(OC)=C(C(OC)=C5)OC)=O)[C@@H]1OC)C6=CC=C(C=C6N4)OC)OC

$$$$
C22H27NO4
  cdxl220001092517452D

 28 31  0  0  1  0  0  0  0  0999 V2000
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 21 22  1  0        0
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  1  2  2  0        0
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  3  4  2  0        0
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  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
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 16 17  1  0        0
 17 18  2  0        0
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 10 19  1  6        0
  9 20  1  1        0
M  END
>  <Reference Substance (en)>
Corydaline

>  <Product number>
83996

>  <CAS number>
518-69-4

>  <Molecular formula>
C22H27NO4

>  <Molecular weight>
369.45

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Corydalis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83996

>  <SMILES>
O=C(C1(C)C)[C@@H](O)C[C@]2([H])C1=CC[C@]([C@@](C[C@@H](O)[C@]3([H])[C@@](C)(O)C(/C=C/C(C)(OC(C)=O)C)=O)(C)[C@]3(C)C4)([H])[C@@]2(CO)C4=O

$$$$
C35H42N2O9
  cdxl220001092517452D

 49 54  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Rescinnamine

>  <Product number>
84037

>  <CAS number>
24815-24-5

>  <Molecular formula>
C35H42N2O9

>  <Molecular weight>
634.72

>  <Synonyms>
Methyl trimethoxycinnamoylreserpate; Reserpic acid methyl ester 3,4,5-trihydroxycinnamate; Reserpinine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Rauvolfia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84037

>  <SMILES>
OC1=CC([C@@H]2[C@@H](O)CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C6=CC=C(O)C(O)=C6)[C@H]4O)=C3O2)=CC=C1O

$$$$
C32H46O9
  cdxl220001092517452D

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   -0.3921    2.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    2.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    1.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  2  0        0
  5 19  1  6        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 11 25  1  6        0
  3 26  1  0        0
  3 27  1  0        0
 14 28  2  0        0
 17 29  1  6        0
 12 30  1  1        0
 24 31  1  0        0
  1 32  1  1        0
 10 33  1  1        0
 33 34  1  0        0
  9 35  1  1        0
 16 36  1  6        0
 20 37  1  0        0
 20 38  1  1        0
 21 39  2  0        0
 24 40  1  0        0
 24 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 42 44  2  0        0
M  END
>  <Reference Substance (en)>
Cucurbitacin A

>  <Product number>
84046

>  <CAS number>
6040-19-3

>  <Molecular formula>
C32H46O9

>  <Molecular weight>
574.70

>  <Class>
Isoprenoids

>  <Occurrence>
Cucumis sp.
Maprounea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84046

>  <SMILES>
O=C(C1=CC(OC)=C(O)C=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3)C2

$$$$
C30H26O12
  cdxl220001092517452D

 42 47  0  0  1  0  0  0  0  0999 V2000
   -1.7896   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7835   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7814   -2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5026    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3567    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7868    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    2.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    1.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -1.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 15 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  8 20  1  1        0
 21 22  2  0        0
 22 23  1  0        0
 23 26  2  0        0
 25 24  2  0        0
 24 21  1  0        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 31  1  0        0
 29 31  1  6        0
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 34 38  1  0        0
 21 39  1  0        0
 23 40  1  0        0
 28 41  1  1        0
 27  4  1  6        0
  1 42  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin B3

>  <Product number>
84047

>  <CAS number>
23567-23-9

>  <Molecular formula>
C30H26O12

>  <Molecular weight>
578.52

>  <Synonyms>
(+)-Catechin (4alpha-8)-(+)-catechin; Proanthocyanidin B3

>  <Class>
Tannins

>  <Occurrence>
Fragaria sp.
Hordeum sp.
Prunus sp.
Rosa sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84047

>  <SMILES>
O=C(C1=CC(OC)=C(C=C1)OC)O[C@@H]2C[C@@H]3CC[C@@H](N3)C2

$$$$
C15H19NO4
  cdxl220001092517452D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -3.1954   -0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    1.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    0.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 14 19  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  6 12  1  6        0
  2 12  1  6        0
 10 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Convolidine

>  <Product number>
84048

>  <CAS number>
63911-32-0

>  <Molecular formula>
C15H19NO4

>  <Molecular weight>
277.32

>  <Synonyms>
Vanilloylnortropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Convolvulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84048

>  <SMILES>
CC(C)=CCC1=CC(/C=C/C(O)=O)=CC(CC=C(C)C)=C1O

$$$$
C16H21NO4
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -3.3958   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5385   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    1.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7554    1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    0.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 15 18  1  0        0
 14 20  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  6 12  1  6        0
  2 12  1  6        0
 10 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
M  END
>  <Reference Substance (en)>
Convolvine

>  <Product number>
84049

>  <CAS number>
537-30-4

>  <Molecular formula>
C16H21NO4

>  <Molecular weight>
291.34

>  <Synonyms>
N-Demethylconvolamine; O-Methyl N-demethylphyllalbine; Norconvolamine; Veratroylnortropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Convolvulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84049

>  <SMILES>
O=C(N1CC(OC(C)=O)C=CC1=O)CCC2=CC=CC=C2

$$$$
C19H24O3
  cdxl220001092517452D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8578    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8578    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0        0
 20 22  1  0        0
 19 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
  6 12  1  0        0
  5 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 15 17  1  0        0
  3 18  1  0        0
 18 19  2  0        0
M  END
>  <Reference Substance (en)>
Artepillin C

>  <Product number>
84053

>  <CAS number>
72944-19-5

>  <Molecular formula>
C19H24O3

>  <Molecular weight>
300.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Baccharis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84053

>  <SMILES>
O=C1[C@H](CC2=CC=C(C=C2)OC)COC3=C(C)C(O)=C(C)C(O)=C31

$$$$
C16H17NO4
  cdxl220001092517452D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 10  1  0        0
 16 17  2  0        0
 13 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 19 21  1  0        0
M  END
>  <Reference Substance (en)>
Pipermethystine

>  <Product number>
84054

>  <CAS number>
71627-22-0

>  <Molecular formula>
C16H17NO4

>  <Molecular weight>
287.31

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84054

>  <SMILES>
O=C1[C@H](CC2=CC=C(OCO3)C3=C2)COC4=C(C)C(O)=C(C)C(O)=C41

$$$$
C19H20O5
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.2150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 15 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 18  2  0        0
  6 19  1  0        0
  1 20  1  0        0
  2 21  1  0        0
  3 22  1  0        0
M  END
>  <Reference Substance (en)>
Methylophiopogonanone B

>  <Product number>
84057

>  <CAS number>
74805-91-7

>  <Molecular formula>
C19H20O5

>  <Molecular weight>
328.36

>  <Class>
Phenylpropanes

>  <Occurrence>
Ophiopogon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84057

>  <SMILES>
O=C(C1=CC(OC)=C(C=C1)OC)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2

$$$$
C19H18O6
  cdxl220001092517452D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -3.1354    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 10 21  2  0        0
  6 22  1  0        0
  1 23  1  0        0
  2 24  1  0        0
  3 25  1  0        0
M  END
>  <Reference Substance (en)>
Methylophiopogonanone A

>  <Product number>
84060

>  <CAS number>
74805-92-8

>  <Molecular formula>
C19H18O6

>  <Molecular weight>
342.34

>  <Class>
Phenylpropanes

>  <Occurrence>
Ophiopogon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84060

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC([C@](CO)(O)[C@H](C)[C@@H](C)[C@](O)(C)C2=O)=O)[H]

$$$$
C17H23NO4
  cdxl220001092517452D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -3.2345   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    0.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -0.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    0.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -0.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 15 19  1  0        0
 14 21  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  6 12  1  6        0
  2 12  1  6        0
 10 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
 12 18  1  0        0
M  END
>  <Reference Substance (en)>
Convolamine

>  <Product number>
84061

>  <CAS number>
500-56-1

>  <Molecular formula>
C17H23NO4

>  <Molecular weight>
305.37

>  <Synonyms>
Methylphyllalbine; Veratroyltropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Convolvulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84061

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC([C@](CO)(O)[C@H](C)[C@@H](C)[C@](O)(C)C2=O)=O)[H]

$$$$
C18H27NO7
  cdxl220001092517452D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  1  1        0
 13 24  1  6        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 14 27  1  6        0
 13 28  1  0        0
M  END
>  <Reference Substance (en)>
Sceleratine

>  <Product number>
84073

>  <CAS number>
6190-25-6

>  <Molecular formula>
C18H27NO7

>  <Molecular weight>
369.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84073

>  <SMILES>
[H][C@]1(C(OC2)=O)[C@@]2([H])CC3=C([C@H]1C4=CC(OC)=C(O)C(OC)=C4)C=C5C(OCO5)=C3O

$$$$
C18H27NO8
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.5893    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.2649    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.2649    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  1  1        0
 13 24  1  6        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 14 27  1  6        0
 13 28  1  0        0
  2 29  1  0        0
M  CHG  2   2   1  29  -1
M  END
>  <Reference Substance (en)>
Sceleratine N-oxide

>  <Product number>
84074

>  <CAS number>
103184-92-5

>  <Molecular formula>
C18H27NO8

>  <Molecular weight>
385.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84074

>  <SMILES>
O=C(C(C1=CC=CC=C1)=C)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2.Cl

$$$$
C21H20O8
  cdxl220001092517452D

 31 35  0  0  1  0  0  0  0  0999 V2000
    1.4927   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -2.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -0.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -1.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    0.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
 30 31  1  0        0
 13 28  1  0        0
 15 30  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  5  2  2  0        0
  1  6  2  0        0
  6  8  1  0        0
  7  8  2  0        0
  7 10  1  0        0
  8  9  1  0        0
  9  4  1  0        0
  3 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 18  1  0        0
  4 17  1  1        0
  3 19  1  6        0
  2 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  1  1  0        0
  4 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  3  1  0        0
 23 26  2  0        0
  5 27  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Peltatin

>  <Product number>
84075

>  <CAS number>
568-53-6

>  <Molecular formula>
C21H20O8

>  <Molecular weight>
400.38

>  <Class>
Phenylpropanes

>  <Occurrence>
Dysosma sp.
Linum sp.
Podophyllum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84075

>  <SMILES>
O=C1CC2CCC(N2)C1.Cl

$$$$
C17H22ClNO2
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.5795   -1.5494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -0.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    1.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  2  0        0
  7 13  1  6        0
  3 13  1  6        0
 13 14  1  0        0
 11 15  1  0        0
 11 16  2  0        0
 15 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 15  1  0        0
  5  2  1  0        0
M  END
>  <Reference Substance (en)>
Apoatropine hydrochloride

>  <Product number>
84088

>  <CAS number>
5978-81-4

>  <Molecular formula>
C17H21NO2 × HCl

>  <Molecular weight>
307.82

>  <Synonyms>
Atropamine hydrochloride; Atropyltropeine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Hyoscyamus sp.
Mandragora sp.
Scopolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84088

>  <SMILES>
CN1[C@H]2C[C@@H](O)[C@@H]1CC(C2)=O

$$$$
C7H12ClNO
  cdxl220001092517452D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.6046   -1.0742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    0.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  3  9  1  0        0
  6 10  2  0        0
M  END
>  <Reference Substance (en)>
Nortropinone hydrochloride

>  <Product number>
84089

>  <CAS number>
25602-68-0

>  <Molecular formula>
C7H11NO × HCl

>  <Molecular weight>
161.63

>  <Synonyms>
Desmethyltropinone hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84089

>  <SMILES>
[H][C@]1(C(COC([C@](C(C)(O)C)(O)[C@@H](O)C)=O)=CC2)[N+]2([O-])CC[C@@H]1OC(/C(C)=C\C)=O

$$$$
C8H13NO2
  cdxl220001092517452D

 11 12  0  0  1  0  0  0  0  0999 V2000
   -0.9726    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    0.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6  8  1  1        0
  2  8  1  1        0
  8  9  1  0        0
  5 10  2  0        0
  1 11  1  1        0
M  END
>  <Reference Substance (en)>
6beta-Hydroxytropinone

>  <Product number>
84090

>  <CAS number>
5932-53-6

>  <Molecular formula>
C8H13NO2

>  <Molecular weight>
155.19

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Datura sp.
Erythroxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84090

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@@H](O)C)=O)=CC2)[N+]2([O-])CC[C@@H]1O

$$$$
C20H31NO8
  cdxl220001092517452D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -0.7187   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.5489    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.3739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4685    2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  6        0
 14 22  1  6        0
  2 23  1  0        0
 17 24  1  0        0
 10 25  1  0        0
 25 26  2  0        0
 25 27  1  0        0
 27 28  2  0        0
 27 29  1  0        0
 28 30  1  0        0
M  CHG  2   2   1  23  -1
M  END
>  <Reference Substance (en)>
Heliosupine N-oxide

>  <Product number>
84092

>  <CAS number>
31701-88-9

>  <Molecular formula>
C20H31NO8

>  <Molecular weight>
413.46

>  <Synonyms>
Cyanoglossophine N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynoglossum sp.
Heliotropium sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84092

>  <SMILES>
CN1C2CCC1CC(C2)=O

$$$$
C15H25NO6
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -1.6725   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3427    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -2.1677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  6        0
 14 22  1  1        0
  2 23  1  0        0
M  CHG  2   2   1  23  -1
M  END
>  <Reference Substance (en)>
Echinatine N-oxide

>  <Product number>
84093

>  <CAS number>
20267-93-0

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anchusa sp.
Cynoglossum sp.
Eupatorium sp.
Heliotropium sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84093

>  <SMILES>
CN1[C@@H]2CC[C@H]1C[C@@H](O)C2

$$$$
C8H13NO
  cdxl220001092517452D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -1.3184    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6  8  1  0        0
  2  8  1  0        0
  8  9  1  0        0
  5 10  2  0        0
M  END
>  <Reference Substance (en)>
Tropinone

>  <Product number>
84095

>  <CAS number>
532-24-1

>  <Molecular formula>
C8H13NO

>  <Molecular weight>
139.19

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84095

>  <SMILES>
O=C(C1=CC(OC)=C(O)C=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2

$$$$
C8H15NO
  cdxl220001092517452D

 10 11  0  0  1  0  0  0  0  0999 V2000
   -1.3184    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6  8  1  6        0
  2  8  1  6        0
  8  9  1  0        0
  5 10  1  1        0
M  END
>  <Reference Substance (en)>
Tropine

>  <Product number>
84096

>  <CAS number>
120-29-6

>  <Molecular formula>
C8H15NO

>  <Molecular weight>
141.21

>  <Synonyms>
Tropanol

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84096

>  <SMILES>
CN1[C@@H]2CC[C@H]1C[C@H](O)C2

$$$$
C16H21NO4
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -3.1955   -0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    1.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 15 20  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  6 12  1  6        0
  2 12  1  6        0
 12 13  1  0        0
 10 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 10  1  0        0
 16 19  1  0        0
M  END
>  <Reference Substance (en)>
Phyllalbine

>  <Product number>
84098

>  <CAS number>
4540-25-4

>  <Molecular formula>
C16H21NO4

>  <Molecular weight>
291.34

>  <Synonyms>
Vanilloyltropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Convolvulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84098

>  <SMILES>
O=C([C@H](O)CC1=CC=CC=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2.Cl

$$$$
C8H15NO
  cdxl220001092517452D

 10 11  0  0  1  0  0  0  0  0999 V2000
   -1.3184    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6  8  1  6        0
  2  8  1  6        0
  8  9  1  0        0
  5 10  1  6        0
M  END
>  <Reference Substance (en)>
Pseudotropine

>  <Product number>
84099

>  <CAS number>
135-97-7

>  <Molecular formula>
C8H15NO

>  <Molecular weight>
141.21

>  <Synonyms>
3-Pseudotropanol; 3beta-Tropanol; ?-Tropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84099

>  <SMILES>
[H][C@]1(C(COC([C@]2(CO)O)=O)=CC3)N3CC[C@]1(OC(/C(CC2=C)=C\C)=O)[H]

$$$$
C17H24ClNO3
  cdxl220001092517452D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -1.0697   -1.5699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    1.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    0.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    1.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  2  0        0
  7 13  1  6        0
  3 13  1  6        0
 13 14  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 11 17  1  6        0
 16 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 16  1  0        0
M  END
>  <Reference Substance (en)>
Littorine hydrochloride

>  <Product number>
84100

>  <CAS number>
21956-47-8

>  <Molecular formula>
C17H23NO3 × HCl

>  <Molecular weight>
325.83

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Hyoscyamus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84100

>  <SMILES>
[H][C@]1(C(COC([C@]2(CO)O)=O)=CC3)[N+]3([O-])CC[C@]1(OC(/C(CC2=C)=C\C)=O)[H]

$$$$
C18H23NO6
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    2.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  0        0
 19 22  1  6        0
 15 23  2  0        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 22 27  1  0        0
M  END
>  <Reference Substance (en)>
Riddelliine

>  <Product number>
84102

>  <CAS number>
23246-96-0

>  <Molecular formula>
C18H23NO6

>  <Molecular weight>
349.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84102

>  <SMILES>
C=C(C1=CC=CC=C1)C(O[C@H]2C[C@@H]3[C@H](O4)[C@H]4[C@H](N3C)C2)=O

$$$$
C18H23NO7
  cdxl220001092517452D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.5893    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.0939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    1.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    2.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  0        0
 19 22  1  6        0
 15 23  2  0        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 22 27  1  0        0
  2 28  1  0        0
M  CHG  2   2   1  28  -1
M  END
>  <Reference Substance (en)>
Riddelliine N-oxide

>  <Product number>
84103

>  <CAS number>
75056-11-0

>  <Molecular formula>
C18H23NO7

>  <Molecular weight>
365.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84103

>  <SMILES>
O=C(C(CO)C1=CC=CC=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3)C2

$$$$
C17H19NO3
  cdxl220001092517452D

 21 24  0  0  1  0  0  0  0  0999 V2000
   -2.5306    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    0.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    0.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  6        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
  9 12  2  0        0
  6 13  1  1        0
 13  2  1  1        0
 13 14  1  0        0
 10 15  1  0        0
  1 16  1  1        0
  4 16  1  1        0
 15 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 15  1  0        0
M  END
>  <Reference Substance (en)>
Aposcopolamine

>  <Product number>
84104

>  <CAS number>
535-26-2

>  <Molecular formula>
C17H19NO3

>  <Molecular weight>
285.34

>  <Synonyms>
Apohyoscine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Hyoscyamus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84104

>  <SMILES>
O=C([C@H](CO)C1=CC=CC=C1)O[C@H]2C[C@H]3[C@H](O4)[C@H]4[C@H](N3)C2

$$$$
C16H21NO3
  cdxl220001092517452D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -2.8111   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -0.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  2  0        0
  6 18  1  6        0
  2 18  1  6        0
 10 19  1  0        0
 19 20  1  0        0
M  END
>  <Reference Substance (en)>
Noratropine

>  <Product number>
84107

>  <CAS number>
16839-98-8

>  <Molecular formula>
C16H21NO3

>  <Molecular weight>
275.34

>  <Synonyms>
N-Demethylatropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84107

>  <SMILES>
O=C([C@H](CO)C1=CC=CC=C1)O[C@H]2C[C@H]3[C@H](O4)[C@H]4[C@H]([N+]3([O-])C)C2.Br

$$$$
C16H19NO4
  cdxl220001092517452D

 21 24  0  0  1  0  0  0  0  0999 V2000
   -2.5061   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    1.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.4616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  6        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  2  0        0
  6 18  1  1        0
  2 18  1  1        0
  1 19  1  1        0
  4 19  1  1        0
 10 20  1  6        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Norscopolamine

>  <Product number>
84109

>  <CAS number>
4684-28-0

>  <Molecular formula>
C16H19NO4

>  <Molecular weight>
289.33

>  <Synonyms>
Norhyoscine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Datura sp.
Duboisia sp.
Hyoscyamus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84109

>  <SMILES>
O=C(C(O)C1=CC=CC=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2.Br

$$$$
C17H22BrNO5
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
    3.4651   -1.4920    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -1.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.0669    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -0.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  6        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  6        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 18  2  0        0
  7 19  1  1        0
  3 19  1  1        0
 19 20  1  0        0
  2 21  1  1        0
  5 21  1  1        0
 19 22  1  0        0
 11 23  1  0        0
 23 24  1  0        0
M  CHG  2  19   1  22  -1
M  END
>  <Reference Substance (en)>
Scopolamine N-oxide hydrobromide

>  <Product number>
84116

>  <CAS number>
6106-81-6

>  <Molecular formula>
C17H21NO5 × HBr

>  <Molecular weight>
400.26

>  <Synonyms>
Hyoscine N-oxide hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84116

>  <SMILES>
OCC(C1=CC=CC=C1)C(O[C@@H]2C[C@@H]3CC[C@@H]([N@@+]3([O-])C)C2)=O.Cl

$$$$
C16H22BrNO3
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -0.3589   -1.7556    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    1.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    0.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    1.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 18  2  0        0
  7 19  1  6        0
  3 19  1  6        0
 19 20  1  0        0
 11 21  1  0        0
M  END
>  <Reference Substance (en)>
Homatropine hydrobromide

>  <Product number>
84120

>  <CAS number>
51-56-9

>  <Molecular formula>
C16H21NO3 × HBr

>  <Molecular weight>
356.25

>  <Synonyms>
Mandelyltropeine hydrobromide; Tropine mandelate hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84120

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)C4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C5=CC(O)=C(C=C5)OC)=C1

$$$$
C17H24ClNO4
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
    3.0231    0.5782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    1.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -0.0675    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3712   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.5159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 10 20  2  0        0
  7 21  1  6        0
  3 21  1  6        0
 21 22  1  0        0
 21 23  1  0        0
M  CHG  2  21   1  23  -1
M  END
>  <Reference Substance (en)>
Atropine N-oxide hydrochloride

>  <Product number>
84121

>  <CAS number>
4574-60-1

>  <Molecular formula>
C17H23NO4 × HCI

>  <Molecular weight>
341.83

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84121

>  <SMILES>
O=C(/C=C/C1=CC(O)=C(C=C1)OC)O[C@@H]([C@@](CC2=CC=C(O)C=C2)(O)C(O)=O)C(O)=O

$$$$
C29H34O14
  cdxl220001092517452D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -0.3867   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0431   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -0.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4887   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1820    0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -0.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    0.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
 14 43  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
 19 17  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  6        0
 22 26  1  1        0
 21 27  1  6        0
 20 28  1  1        0
 25 29  1  0        0
  3 30  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 28 34  1  0        0
 34 37  1  6        0
 33 38  1  6        0
 32 39  1  6        0
 31 40  1  1        0
 36 41  1  6        0
 13 42  1  0        0
M  END
>  <Reference Substance (en)>
Neodiosmin

>  <Product number>
84129

>  <CAS number>
38665-01-9

>  <Molecular formula>
C28H32O15

>  <Molecular weight>
608.54

>  <Synonyms>
Diosmetin 7-neohesperidoside; 3',5,7-Trihydroxy 4'-methoxyflavone 7-neohesperidoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84129

>  <SMILES>
O=C(/C=C/C1=CC(O)=C(C=C1)OC)O[C@@H]([C@@](CC2=CC=C(O)C(O)=C2)(O)C(O)=O)C(O)=O

$$$$
C21H20O10
  cdxl220001092517452D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -4.6439    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2153   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0        0
  8 24  1  0        0
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 18 30  1  0        0
  1  2  2  0        0
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  6  1  1  0        0
  5  7  1  0        0
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 20 15  1  0        0
 17 21  1  0        0
  2 22  1  0        0
  8 23  1  6        0
M  END
>  <Reference Substance (en)>
Cimicifugic acid F

>  <Product number>
84141

>  <CAS number>
220618-91-7

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Class>
Phenylpropanes

>  <Occurrence>
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84141

>  <SMILES>
O[C@H]([C@@H](O)C(O)=O)C([O-])=O.[H][C@]12CC3=[N+](C[C@]1([H])[C@H](C)OC=C2C(OC)=O)C=CC4=C3NC5=CC=CC=C54

$$$$
C21H20O11
  cdxl220001092517452D

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  6  1  1  0        0
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  8 24  1  6        0
M  END
>  <Reference Substance (en)>
Cimicifugic acid B

>  <Product number>
84142

>  <CAS number>
205114-66-5

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Class>
Phenylpropanes

>  <Occurrence>
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84142

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]5(C1)CC[C@]6([H])[C@@](C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@]8([H])[C@H](O)[C@@H](O
)[C@H](O)[C@@H](CO)O8)=O)(C)CCC[C@@]6(C)[C@]5([H])CC2

$$$$
C25H26N2O9
  cdxl220001092517452D

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M  CHG  2   7  -1  22   1
M  END
>  <Reference Substance (en)>
Serpentine hydrogen tartrate

>  <Product number>
84143

>  <CAS number>
58782-36-8

>  <Molecular formula>
C21H21N2O3 × C4H5O6

>  <Molecular weight>
498.48

>  <Synonyms>
3,4,5,6-Tetradehydroajmalicine hydrogen tartrate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Catharanthus sp.
Rauvolfia sp.
Vinca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84143

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]6(C1)CC[C@]7([H])[C@@](C(O[C@@H]8O[C@H](CO)[C@@H](
O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@]%10([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)=O)(C)CCC[C@@]7(C)[C@]6([H])CC2

$$$$
C44H70O23
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rebaudioside E

>  <Product number>
84145

>  <CAS number>
63279-14-1

>  <Molecular formula>
C44H70O23

>  <Molecular weight>
967.01

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84145

>  <SMILES>
OC(C(OC)=CC(/C=C/C(OCC[N+](C)(C)C)=O)=C1)=C1OC.[Cl-]

$$$$
C56H90O33
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M  END
>  <Reference Substance (en)>
Rebaudioside M

>  <Product number>
84146

>  <CAS number>
1220616-44-3

>  <Molecular formula>
C56H90O33

>  <Molecular weight>
1291.29

>  <Synonyms>
Rebaudioside X

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84146

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@H](O)C)=O)=CC2)N2CC[C@@H]1O

$$$$
C27H46O
  cdxl220001092517452D

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  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  5 16  1  1        0
  9 17  1  6        0
 10 18  1  1        0
 14 19  1  6        0
 13 20  1  1        0
 14 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
 23 24  1  0        0
 23 25  1  6        0
 24 26  1  0        0
 24 27  1  6        0
 26 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  1  0        0
M  END
>  <Reference Substance (en)>
Cholesterol

>  <Product number>
84148

>  <CAS number>
57-88-5

>  <Molecular formula>
C27H46O

>  <Molecular weight>
386.65

>  <Class>
Isoprenoids

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84148

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@H](O)C)=O)=CC2)[N+]2([O-])CC[C@@H]1O

$$$$
C16H24ClNO5
  cdxl220001092517452D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.0312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5721    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    0.0224    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
  1 19  1  0        0
  3 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  2  0        0
 11 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
M  CHG  2  15   1  23  -1
M  END
>  <Reference Substance (en)>
Sinapine chloride

>  <Product number>
84156

>  <CAS number>
6484-80-6

>  <Molecular formula>
C16H24NO5Cl

>  <Molecular weight>
345.82

>  <Synonyms>
Sinapic acid choline ester chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brassica sp.
Lepidium sp.
Nasturtium sp.
Raphanus sp.
Sinapis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84156

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@H](O)C)=O)=CC2)[N+]2([O-])CC[C@H]1OC(/C(C)=C\C)=O

$$$$
C15H25NO5
  cdxl220001092517452D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -1.6725   -0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  1        0
 14 22  1  1        0
M  END
>  <Reference Substance (en)>
Rinderine

>  <Product number>
84162

>  <CAS number>
6029-84-1

>  <Molecular formula>
C15H25NO5

>  <Molecular weight>
299.36

>  <Synonyms>
O-Demethylheliotrine; Heliotridine trachelanthate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynoglossum sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84162

>  <SMILES>
O=C1OC[C@H](CC2=CC=C(OCO3)C3=C2)[C@H]1CC4=CC(OCO5)=C5C=C4

$$$$
C15H25NO6
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -1.6725   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3427    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -2.1677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  1        0
 14 22  1  1        0
  2 23  1  0        0
M  CHG  2   2   1  23  -1
M  END
>  <Reference Substance (en)>
Rinderine N-oxide

>  <Product number>
84163

>  <CAS number>
137821-16-0

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.36

>  <Synonyms>
O-Demethylheliotrine N-oxide; Heliotridine trachelanthate N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynoglossum sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84163

>  <SMILES>
CC1=C2[C@@]([C@](O)(C)CC[C@]([C@@H]3C)([H])[C@]2([H])OC3=O)([H])[C@]4([H])[C@@]1([H])[C@]([C@](OC([C@H]5C)=O)([H])[C@@]5([H])CC[C@]6(C)O)(C(C)=C7)[C@@]6([H])[C@@]47[H]

$$$$
C20H31NO7
  cdxl220001092517452D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.5810   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -1.3427    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3700   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -2.1677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4226    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  1        0
 14 22  1  1        0
  2 23  1  0        0
 10 24  1  0        0
 24 25  1  0        0
 24 26  2  0        0
 25 27  1  0        0
 25 28  2  0        0
 28 29  1  0        0
M  CHG  2   2   1  23  -1
M  END
>  <Reference Substance (en)>
Echiumine N-oxide

>  <Product number>
84164

>  <CAS number>
685554-68-1

>  <Molecular formula>
C20H31NO7

>  <Molecular weight>
397.46

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Echium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84164

>  <SMILES>
O=C1C2=C(C=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C=C2OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(C5=CC(C)=CC(O)=C51)=O

$$$$
C20H18O6
  cdxl220001092517452D

 26 30  0  0  1  0  0  0  0  0999 V2000
   -1.4289    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    0.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Hinokinin

>  <Product number>
84166

>  <CAS number>
26543-89-5

>  <Molecular formula>
C20H18O6

>  <Molecular weight>
354.35

>  <Synonyms>
Cubebinolide; Dihydroisohibalactone

>  <Class>
Phenylpropanes

>  <Occurrence>
Acanthopanax sp.
Aristolochia sp.
Callitris sp.
Cinnamomum sp.
Linum sp.
Piper sp.
Thujopsis sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84166

>  <SMILES>
O=C1C2=C(C=C(O[C@@]3(O)[C@@](O)(CO)COC3)C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(C5=CC(C)=CC(O)=C51)=O

$$$$
C30H40O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Absinthin

>  <Product number>
84170

>  <CAS number>
1362-42-1

>  <Molecular formula>
C30H40O6

>  <Molecular weight>
496.64

>  <Class>
Isoprenoids

>  <Occurrence>
Artemisia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84170

>  <SMILES>
O=C1OC2=C(C(C)=C(C(O)=C2CO)C(O)=O)OC3=C1C(C)=CC(O)=C3C([H])=O

$$$$
C27H30O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Glucofrangulin A

>  <Product number>
84189

>  <CAS number>
21133-53-9

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.52

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84189

>  <SMILES>
OC1=CC=C(CCO[C@@H]2O[C@H](CO)[C@@H](OC(/C=C/C3=CC(O)=C(O)C=C3)=O)C(O[C@@]4([H])[C@H](O[C@]5([H])C[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H]2O)C=C1O

$$$$
C26H28O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Glucofrangulin B

>  <Product number>
84190

>  <CAS number>
14062-59-0

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.49

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84190

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O

$$$$
C18H14O9
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Protocetraric acid

>  <Product number>
84191

>  <CAS number>
489-51-0

>  <Molecular formula>
C18H14O9

>  <Molecular weight>
374.30

>  <Class>
Organic acids & Esters

>  <Occurrence>
Cetraria sp.
Parmelia sp.
Usnea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84191

>  <SMILES>
O=C1OC[C@H](CC(C=C2)=CC3=C2OCO3)[C@H]1CC(C=C4OC)=CC(OC)=C4OC

$$$$
C36H48O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Teupolioside

>  <Product number>
84192

>  <CAS number>
143617-02-1

>  <Molecular formula>
C35H46O20

>  <Molecular weight>
786.73

>  <Synonyms>
Lamiuside A; Lamalboside

>  <Class>
Phenylpropanes

>  <Occurrence>
Ajuga sp.
Lamium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84192

>  <SMILES>
O=C(CC(C)C)O[C@H]([C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H](CO)O1)[C@]1([H])O[C@@H]2C[C@H]([C@](CC[C@]3([C@H]4O)[C@@]5([H])CC[C@](C4=C)([H])C3)([H])[C@@]5(C)C2)C(O)=O

$$$$
C27H30O15
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Vitexin 2''-glucoside

>  <Product number>
84193

>  <CAS number>
61360-94-9

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.52

>  <Synonyms>
Flavosativaside; 2''-Glucosylvitexin; 4',5,7-Trihydroxyflavone 8-C-(2''-glucosylglucoside)

>  <Class>
Flavonoids

>  <Occurrence>
Alternanthera sp.
Crataegus sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84193

>  <SMILES>
O=C(CC(C)C)O[C@H]([C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H](CO)O1)[C@]1([H])O[C@@H]2CC([C@](CC[C@]3([C@H]4O)[C@@]5([H])CC[C@](C4=C)([H])C3)([H])[C@@]5(C)C2)(C(O)=O)C(O)=O

$$$$
C22H24O7
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
(-)-Yatein

>  <Product number>
84194

>  <CAS number>
40456-50-6

>  <Molecular formula>
C22H24O7

>  <Molecular weight>
400.42

>  <Synonyms>
(-)-Deoxypodorhizone; Dihydroanhydropodorhizol

>  <Class>
Phenylpropanes

>  <Occurrence>
Anthriscus sp.
Hernandia sp.
Juniperus sp.
Linum sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84194

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@H](O)C[C@]3(C)O)([H])C=CO2

$$$$
C30H44O16S2(-2)
  cdxl220001092517452D

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M  CHG  2  31  -1  47  -1
M  END
>  <Reference Substance (en)>
Atractyloside

>  <Product number>
84195

>  <CAS number>
17754-44-8

>  <Molecular formula>
C30H44O16S2K2

>  <Molecular weight>
802.99

>  <Synonyms>
Atractylic acid dipotassium salt; Atractylin dipotassium salt; Potassium atractylate

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylis sp.
Callilepis sp.
Wedelia sp.
Xanthium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84195

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC[C@@]3(C)[C@@]2([H])[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@]5([H])C(C)(C)O5)CC[C@]34C)([H])C1(C)C

$$$$
C31H44O18S2(-2)
  cdxl220001092517452D

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 20 21  1  0        0
 21 16  1  0        0
 17 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  1  0        0
 18 29  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  2  0        0
 30 33  2  0        0
 20 34  1  6        0
 34 35  1  0        0
 19 36  1  1        0
  5 37  1  6        0
  9 38  1  0        0
 12 39  1  0        0
 39 40  2  0        0
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 42 36  1  0        0
 16 46  1  1        0
  4 47  1  1        0
 10 48  1  1        0
 12 49  1  6        0
M  CHG  2  31  -1  43  -1
M  END
>  <Reference Substance (en)>
Carboxyatractyloside

>  <Product number>
84196

>  <CAS number>
33286-30-5

>  <Molecular formula>
C31H44O18S2K2

>  <Molecular weight>
847.00

>  <Synonyms>
Gummiferin

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylis sp.
Callilepis sp.
Wedelia sp.
Xanthium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84196

>  <SMILES>
O=C(CCC1=CC=CC=C1)/C=C/C=C/C2=CC=CC=C2

$$$$
C15H24O9
  cdxl220001092517452D

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    1.1229   -2.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  6 10  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 13 17  1  1        0
 17 18  1  0        0
 14 19  1  6        0
 15 20  1  1        0
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 11 22  1  6        0
  5 23  1  1        0
  4 24  1  1        0
  7 25  1  1        0
  9 26  1  1        0
  9 27  1  6        0
M  END
>  <Reference Substance (en)>
Ajugol

>  <Product number>
84198

>  <CAS number>
52949-83-4

>  <Molecular formula>
C15H24O9

>  <Molecular weight>
348.35

>  <Class>
Isoprenoids

>  <Occurrence>
Ajuga sp.
Cistanche sp.
Leonurus sp.
Rehmannia sp.
Scrophularia sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84198

>  <SMILES>
CC1(C)CC[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])O[C@@H]([C@@H](O[C@]7([H])O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(O)=O)C5(C)C)(C(O[C@@H]8O[C@H](CO)[C@@H](O
)[C@H](O)[C@H]8O)=O)[C@@]3([H])C1

$$$$
C30H48O4
  cdxl220001092517452D

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    0.0001    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
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  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  2  0        0
  3 16  1  0        0
  3 17  1  0        0
  5 18  1  1        0
  9 19  1  1        0
 12 20  1  1        0
 14 21  1  1        0
 22 23  1  0        0
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 24 25  1  0        0
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 25 26  1  0        0
 26 27  1  0        0
 24 28  1  1        0
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  6 30  1  6        0
 25 31  1  6        0
 14 32  1  0        0
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 34 13  2  0        0
 27 35  1  0        0
 27 36  1  0        0
 22 34  1  0        0
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M  END
>  <Reference Substance (en)>
Alisol B

>  <Product number>
84199

>  <CAS number>
18649-93-9

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.70

>  <Synonyms>
16-Deoxoalisol C

>  <Class>
Isoprenoids

>  <Occurrence>
Alisma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84199

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@@H](O)C=C3COC(C)=O)([H])C(C(O)=O)=CO2

$$$$
C19H18O
  cdxl220001092517452D

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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
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 11 13  2  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
M  END
>  <Reference Substance (en)>
Alnustone

>  <Product number>
84200

>  <CAS number>
33457-62-4

>  <Molecular formula>
C19H18O

>  <Molecular weight>
262.35

>  <Synonyms>
1,7-Diphenyl 4,6-heptadiene 3-one

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Alpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84200

>  <SMILES>
CC1=CC(OC(C2=C(O)C(C=O)=C(O)C=C2C)=O)=C(C)C(O)=C1C(OC)=O

$$$$
C47H74O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Araloside A

>  <Product number>
84201

>  <CAS number>
7518-22-1

>  <Molecular formula>
C47H74O18

>  <Molecular weight>
927.08

>  <Synonyms>
Chikusetsusaponin IV; Oleanoside E

>  <Class>
Isoprenoids

>  <Occurrence>
Aralia sp.
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84201

>  <SMILES>
C[C@@H]1C[C@]2([H])[C@]([C@H](C)C(O2)=O)([H])[C@H](OC(/C(C)=C\C)=O)[C@@]3(C)[C@@]1([H])C=CC3=O

$$$$
C18H24O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Asperulosidic acid

>  <Product number>
84202

>  <CAS number>
25368-11-0

>  <Molecular formula>
C18H24O12

>  <Molecular weight>
432.38

>  <Class>
Isoprenoids

>  <Occurrence>
Galium sp.
Hedyotis sp.
Morinda sp.
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84202

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@]1([H])CC[C@]4(C)[C@]2([H])CC=C5[C@@]4(C)CC[C@]6(C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=O)[C@@]5([H])CC(C)(C)CC6

$$$$
C19H18O8
  cdxl220001092517452D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Atranorin

>  <Product number>
84203

>  <CAS number>
479-20-9

>  <Molecular formula>
C19H18O8

>  <Molecular weight>
374.34

>  <Synonyms>
Atranoric acid; Parmelin; Parmelin acid; Usnarin; Usnarin acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Cladina sp.
Cladonia sp.
Evernia sp.
Parmelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84203

>  <SMILES>
O=C1C2=C(C=CC=C2O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(C4=CC(C)=CC(O)=C41)=O

$$$$
C20H26O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Brevilin A

>  <Product number>
84204

>  <CAS number>
16503-32-5

>  <Molecular formula>
C20H26O5

>  <Molecular weight>
346.42

>  <Synonyms>
6-Angeloylplenolin; Brevelin A

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.
Centipeda sp.
Helenium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84204

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@@H](O)C=C3CO)([H])C(C(OC)=O)=CO2

$$$$
C42H66O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Chikusetsusaponin IVa

>  <Product number>
84205

>  <CAS number>
51415-02-2

>  <Molecular formula>
C42H66O14

>  <Molecular weight>
794.97

>  <Synonyms>
Calenduloside F; Momordin IIb; Oleanolic acid 3-glucuronide 28-glucoside; Silphioside G

>  <Class>
Isoprenoids

>  <Occurrence>
Acanthopanax sp.
Achyranthes sp.
Chenopodium sp.
Gardenia sp.
Hemsleya sp.
Ilex sp.
Panax sp.
Phytolacca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84205

>  <SMILES>
CC(O1)(C)[C@@H](O)CC(C1=C2)=CC3=C2OC(C=C3)=O

$$$$
C21H20O9
  cdxl220001092517452D

 30 33  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Chrysophanol 8-glucoside

>  <Product number>
84206

>  <CAS number>
13241-28-6

>  <Molecular formula>
C21H20O9

>  <Molecular weight>
416.38

>  <Synonyms>
Pulmatin

>  <Class>
Quinones

>  <Occurrence>
Asphodelus sp.
Cassia sp.
Rheum sp.
Rhodiola sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84206

>  <SMILES>
CC(O1)(C)[C@@H](OC(/C(C)=C\C)=O)CC(C1=C2)=CC3=C2OC(C=C3)=O

$$$$
C17H24O11
  cdxl220001092517452D

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  9 25  1  0        0
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M  END
>  <Reference Substance (en)>
Deacetylasperulosidic acid methyl ester

>  <Product number>
84207

>  <CAS number>
52613-28-2

>  <Molecular formula>
C17H24O11

>  <Molecular weight>
404.37

>  <Synonyms>
6alpha-Hydroxygeniposide; Methyl deactylasperulosidate

>  <Class>
Isoprenoids

>  <Occurrence>
Gardenia sp.
Hedyotis sp.
Morinda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84207

>  <SMILES>
C[C@]1([C@@H]2CCC3=CCOC3=O)[C@]([C@@](CO)(C)[C@H](O)CC1)([H])CCC2=C

$$$$
C14H14O4
  cdxl220001092517452D

 18 20  0  0  1  0  0  0  0  0999 V2000
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    2.8166    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 13 15  1  0        0
 13 16  1  0        0
 12 17  1  1        0
  1 18  2  0        0
M  END
>  <Reference Substance (en)>
Decursinol

>  <Product number>
84208

>  <CAS number>
23458-02-8

>  <Molecular formula>
C14H14O4

>  <Molecular weight>
246.26

>  <Synonyms>
Smyrinol

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84208

>  <SMILES>
O=C1C2=C(C=C(C=C2OC(C3=CC=CC=C3)=C1)OC)OC

$$$$
C19H20O5
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.2150    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 13 15  1  0        0
 13 16  1  0        0
 12 17  1  1        0
  1 18  2  0        0
 17 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  2  0        0
 20 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Decursinol angelate

>  <Product number>
84209

>  <CAS number>
130848-06-5

>  <Molecular formula>
C19H20O5

>  <Molecular weight>
328.36

>  <Synonyms>
Acutilobin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84209

>  <SMILES>
O=C(/C=C/C1=CC(OC)=C(O)C=C1)NCCC2=CC=C(O)C=C2

$$$$
C20H30O4
  cdxl220001092517452D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -1.4289   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    2.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  5 11  1  1        0
  4 12  1  6        0
  7 13  1  0        0
 13 14  1  0        0
  7 15  1  6        0
  8 16  1  1        0
  1 17  2  0        0
  6 18  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 20  2  0        0
 21 25  2  0        0
M  END
>  <Reference Substance (en)>
14-Deoxyandrographolide

>  <Product number>
84210

>  <CAS number>
4176-97-0

>  <Molecular formula>
C20H30O4

>  <Molecular weight>
334.45

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84210

>  <SMILES>
O=C1CC[C@@]2(C)[C@](C[C@H](O)C([C@@](C(C[C@]3([H])[C@H](C)CC(CC(C)C(O)=O)=O)=O)(C)[C@]3(C)C4)=C2C4=O)([H])C1(C)C

$$$$
C17H14O4
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7849    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    0.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
  1 18  1  0        0
  3 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
5,7-Dimethoxyflavone

>  <Product number>
84211

>  <CAS number>
21392-57-4

>  <Molecular formula>
C17H14O4

>  <Molecular weight>
282.29

>  <Synonyms>
Chrysin dimethyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Kaempferia sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84211

>  <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](S/C(CC/C=C/SC)=N/OS([O-])(=O)=O)O1.[K+]

$$$$
C18H19NO4
  cdxl220001092517452D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.5005    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2150   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2150    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 11 22  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  2  0        0
  6  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19  1  1  0        0
 17 20  1  0        0
 12 21  1  0        0
M  END
>  <Reference Substance (en)>
N-trans-Feruloyltyramine

>  <Product number>
84212

>  <CAS number>
66648-43-9

>  <Molecular formula>
C18H19NO4

>  <Molecular weight>
313.35

>  <Synonyms>
Alfrutamide; Moupinamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Acorus sp.
Capsicum sp.
Corydalis sp.
Dendrobium sp.
Lycium sp.
Piper sp.
Polygonum sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84212

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](O)[C@H](C)O3)C=C2OC(C5=CC=C(O)C=C5)=C1O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O

$$$$
C30H42O7
  cdxl220001092517452D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -3.9927   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Ganoderic acid D

>  <Product number>
84214

>  <CAS number>
108340-60-9

>  <Molecular formula>
C30H42O7

>  <Molecular weight>
514.65

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84214

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O)[C@](CO)(C)[C@]1([H])CC[C@]4(C)[C@]2([H])CC=C5[C@@]4(C)CC[C@]6(C(O[C@@H]7O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@]9([H])O[C@@H](C)[C@H](O)[C@@H](O
)[C@H]9O)[C@@H](CO)O8)[C@@H](O)[C@H](O)[C@H]7O)=O)[C@@]5([H])CC(C)(C)CC6

$$$$
C12H20KNO9S3
  cdxl220001092517452D

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   -0.3048    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7336    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1625    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    1.2250    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  6        0
  7  8  1  0        0
  3  9  1  1        0
  2 10  1  6        0
  1 11  1  1        0
  6 12  1  6        0
 12 13  1  0        0
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 17 24  2  0        0
 17 25  2  0        0
M  CHG  2  18  -1  26   1
M  END
>  <Reference Substance (en)>
Glucoraphasatin potassium salt

>  <Product number>
84216

>  <CAS number>
245550-64-5 

>  <Molecular formula>
C12H20NO9S3K

>  <Molecular weight>
457.58

>  <Synonyms>
4-Methylthio 3-butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Raphanus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84216

>  <SMILES>
O=C1C2=C(C(OC)=C(C(OC)=C2OC(C3=CC=C(C(OC)=C3)OC)=C1OC)OC)OC

$$$$
C33H40O19
  cdxl220001092517452D

 53 58  0  0  1  0  0  0  0  0999 V2000
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  3 30  1  0        0
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 36 31  1  0        0
 28 34  1  0        0
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 45 53  1  1        0
 44 49  1  6        0
M  END
>  <Reference Substance (en)>
Grosvenorine

>  <Product number>
84217

>  <CAS number>
156980-60-8

>  <Molecular formula>
C33H40O19

>  <Molecular weight>
740.66

>  <Synonyms>
Kaempferol 3-rhamnoside 7-(2''-glucosylrhamnoside); 3,4',5,7-Tetrahydroxyflavone 3-rhamnoside 7-(2''-glucosylrhamnoside)

>  <Class>
Flavonoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84217

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)(C)[C@]1([H])CC[C@]6(C)[C@]2([H])CC[C@@]7([H])[C@
@]6(C)CC[C@]8(CO[C@@]([C@@H](C)CO)([H])CC8)[C@@H]7O

$$$$
C53H86O22
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Hederacoside D

>  <Product number>
84218

>  <CAS number>
760961-03-3

>  <Molecular formula>
C53H86O22

>  <Molecular weight>
1075.24

>  <Class>
Isoprenoids

>  <Occurrence>
Caulophyllum sp.
Hedera sp.
Pulsatilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84218

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@](CO)(C)[C@]1([H])CC[C@]5(C)[C@]2([H])CC[C@@]6([H])[C@@]5(C)CC[C@]7(CO[C@@]([H])([C@@H](CO[C@@H]8
O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C)CC7)[C@@H]6O

$$$$
C22H24O9
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
3,3',4',5,6,7,8-Heptamethoxyflavone

>  <Product number>
84219

>  <CAS number>
1178-24-1

>  <Molecular formula>
C22H24O9

>  <Molecular weight>
432.42

>  <Synonyms>
3-Methoxynobiletin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Croton sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84219

>  <SMILES>
C/C(CO)=C/CC[C@]1(CO)CC[C@]2(C)[C@@](CC[C@@]3([H])[C@@]2(C)CC[C@]4([H])[C@]3(C)CC[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]4(CO[C@H]7[C@H](O)[
C@@H](O)[C@H](O)[C@@H](CO)O7)C)([H])[C@H]1O

$$$$
C48H82O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Hosenkoside A

>  <Product number>
84220

>  <CAS number>
156791-82-1

>  <Molecular formula>
C48H82O20

>  <Molecular weight>
979.15

>  <Class>
Isoprenoids

>  <Occurrence>
Impatiens sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84220

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)(C)[C@]1([H])CC[C@]6(C)[C@]2([H])CC[C@@]
7([H])[C@@]6(C)CC[C@]8(CO[C@]([H])([C@@H](C)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)CC8)[C@@H]7O

$$$$
C48H82O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Hosenkoside B

>  <Product number>
84221

>  <CAS number>
156764-82-8

>  <Molecular formula>
C48H82O20

>  <Molecular weight>
979.15

>  <Class>
Isoprenoids

>  <Occurrence>
Impatiens sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84221

>  <SMILES>
O[C@@H](/C=C/C1=CC=CC=C1)CC(CCC2=CC=CC=C2)=O

$$$$
C48H82O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Hosenkoside C

>  <Product number>
84222

>  <CAS number>
156764-83-9

>  <Molecular formula>
C48H82O20

>  <Molecular weight>
979.15

>  <Class>
Isoprenoids

>  <Occurrence>
Impatiens sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84222

>  <SMILES>
C[C@]12CC[C@H](O)[C@]([C@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@@]4([H])[C@](C)(O)[C@H](C)CC5)(C)C(O)=O

$$$$
C54H92O25
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Hosenkoside K

>  <Product number>
84223

>  <CAS number>
160896-49-1

>  <Molecular formula>
C54H92O25

>  <Molecular weight>
1141.29

>  <Class>
Isoprenoids

>  <Occurrence>
Impatiens sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84223

>  <SMILES>
[H][C@@]12C(C(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@H]3O)CC2)=CC[C@]5([H])[C@@]1(C)[C@H](O)C[C@@]6(C)[C@@]5(C)CC[C@]6([H])[C@H](C)CC[C@H]
(C(C)(C)O)O[C@H]7[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)O7

$$$$
C19H20O2
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
5-Hydroxy 1,7-diphenyl trans-6-hepten 3-one

>  <Product number>
84224

>  <CAS number>
87095-74-7

>  <Molecular formula>
C19H20O2

>  <Molecular weight>
280.36

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Alpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84224

>  <SMILES>
OC1=CC(/C=C/C2=CC=C(O)C(OC)=C2)=CC(O)=C1

$$$$
C36H56O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ilexsaponin A

>  <Product number>
84225

>  <CAS number>
108524-93-2

>  <Molecular formula>
C36H56O11

>  <Molecular weight>
664.82

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84225

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)=C(C4=CC=C(O)C=C4)O5)=O)C5=C1

$$$$
C60H102O29
  cdxl220001092517452D

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 87 88  1  0        0
 88 89  1  0        0
 89 84  1  0        0
 88 90  1  6        0
 90 91  1  0        0
 87 92  1  1        0
 86 93  1  6        0
 85 94  1  1        0
 84 95  1  1        0
M  END
>  <Reference Substance (en)>
Isomogroside V

>  <Product number>
84226

>  <CAS number>
1126032-65-2

>  <Molecular formula>
C60H102O29

>  <Molecular weight>
1287.43

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84226

>  <SMILES>
C=C1[C@H]2C[C@]3(C1)CC[C@]4([H])[C@@](C(O)=O)(C)CCC[C@@]4(C)[C@]3([H])CC2

$$$$
C15H14O4
  cdxl220001092517452D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0        0
 11 12  2  0        0
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 13 14  2  0        0
 14  9  1  0        0
 13 15  1  0        0
 11 16  1  0        0
  2 17  1  0        0
M  END
>  <Reference Substance (en)>
Isorhapontigenin

>  <Product number>
84227

>  <CAS number>
32507-66-7

>  <Molecular formula>
C15H14O4

>  <Molecular weight>
258.27

>  <Synonyms>
3'-Methoxyresveratrol; 3'-Methoxy 3,4',5-stilbenetriol; 3,4',5-Trihydroxy 3'-methoxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Gnetum sp.
Picea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84227

>  <SMILES>
C[C@H](CC1)CN[C@]21O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O[C@]7([H])O[C@H](CO)[C@@H](O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@H](O)[C@H]7O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])
[C@@H]2C

$$$$
C27H30O16
  cdxl220001092517452D

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 24 25  1  0        0
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 26 21  1  0        0
  8 27  1  0        0
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 34 39  1  1        0
 35 40  1  6        0
 36 41  1  1        0
 37 42  1  6        0
 42 43  1  0        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-gentiobioside

>  <Product number>
84228

>  <CAS number>
22149-35-5

>  <Molecular formula>
C27H30O16

>  <Molecular weight>
610.52

>  <Synonyms>
3,4',5,7-Tetrahydroxyflavone 3-gentiobioside

>  <Class>
Flavonoids

>  <Occurrence>
Cassia sp.
Glycine sp.
Sauropus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84228

>  <SMILES>
C=C[C@]12[C@]3([H])C[C@]4([H])C5=NC6=CC=CC=C6[C@@]51C[C@@](N(C)C2)([H])[C@@]3([H])CO4

$$$$
C20H30O2
  cdxl220001092517452D

 24 27  0  0  1  0  0  0  0  0999 V2000
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  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 12 11  1  6        0
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 12 15  1  0        0
  9 16  1  0        0
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  3 18  1  0        0
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  3 21  1  1        0
  4 22  1  1        0
  5 23  1  6        0
 10 24  1  1        0
M  END
>  <Reference Substance (en)>
Kaurenoic acid

>  <Product number>
84229

>  <CAS number>
6730-83-2

>  <Molecular formula>
C20H30O2

>  <Molecular weight>
302.45

>  <Synonyms>
Cunabic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Acanthopanax sp.
Aralia sp.
Mikania sp.
Montanao sp.
Stevia sp.
Wedelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84229

>  <SMILES>
O=C1C2=C(O)C=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C2OC4=C1C=C(O)C=C4

$$$$
C39H63NO11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Khasianine

>  <Product number>
84230

>  <CAS number>
32449-98-2

>  <Molecular formula>
C39H63NO11

>  <Molecular weight>
721.92

>  <Synonyms>
beta2-Solamargine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84230

>  <SMILES>
OC1=CC=C(C(C[C@@H](C2=CC=C(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O[C@]4([H])OC[C@](O)(CO)[C@H]4O)C=C2)O5)=O)C5=C1

$$$$
C20H22N2O
  cdxl220001092517452D

 27 32  0  0  1  0  0  0  0  0999 V2000
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 12 13  1  0        0
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M  END
>  <Reference Substance (en)>
Koumine

>  <Product number>
84231

>  <CAS number>
1358-76-5

>  <Molecular formula>
C20H22N2O

>  <Molecular weight>
306.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Gelsemium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84231

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)C4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C5=CC(O)=C(O)C=C5)=C1

$$$$
C19H18O10
  cdxl220001092517452D

 29 32  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Lancerin

>  <Product number>
84232

>  <CAS number>
81991-99-3

>  <Molecular formula>
C19H18O10

>  <Molecular weight>
406.34

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84232

>  <SMILES>
O=C(CCC1=C(C=C(C=C1OC)OC)OC)C2=CC=C(O)C=C2

$$$$
C26H30O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Liquiritin apioside

>  <Product number>
84233

>  <CAS number>
74639-14-8

>  <Molecular formula>
C26H30O13

>  <Molecular weight>
550.51

>  <Synonyms>
4',7-Dihydroxyflavanone 4'-apiosylglucoside; Liquiritigenin 4'-apiosylglucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84233

>  <SMILES>
O=C1OC2=CC3=C(C[C@@H](C(C)(O)C)O3)C=C2C=C1

$$$$
C28H32O14
  cdxl220001092517452D

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  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
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  6  7  1  0        0
  7  8  1  0        0
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  9 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
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 21 22  1  0        0
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 23 25  1  6        0
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 21 27  1  6        0
 20 28  1  1        0
 25 29  1  0        0
 14 30  1  0        0
  3 31  1  0        0
 32 33  1  0        0
 33 34  1  0        0
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 35 36  1  0        0
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 28 35  1  0        0
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 34 39  1  6        0
 33 40  1  6        0
 32 41  1  1        0
 37 42  1  6        0
 13 43  1  0        0
M  END
>  <Reference Substance (en)>
Lonicerin

>  <Product number>
84234

>  <CAS number>
25694-72-8

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.52

>  <Synonyms>
Loniceroside; Luteolin 7-neohesperidoside; 3',4',5,7-Tetrahydroxyflavone 7-neohesperidoside; Veronicastroside

>  <Class>
Flavonoids

>  <Occurrence>
Exochorda sp.
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84234

>  <SMILES>
OCC1=C[C@@H](O)[C@@]2(O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)C3)[C@]1([H])[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C2

$$$$
C18H20O5
  cdxl220001092517452D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    1.7863    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 12 18  1  0        0
 14 20  1  0        0
 16 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  7 10  2  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  2 17  1  0        0
M  END
>  <Reference Substance (en)>
Loureirin B

>  <Product number>
84235

>  <CAS number>
119425-90-0

>  <Molecular formula>
C18H20O5

>  <Molecular weight>
316.35

>  <Synonyms>
4'-Hydroxy 2,4,6-trimethoxydihydrochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Dracaena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84235

>  <SMILES>
OC1=CC=C(C(C(C2=CC=C(O)C(OC)=C2)=CO3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C14H14O4
  cdxl220001092517452D

 18 20  0  0  1  0  0  0  0  0999 V2000
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  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  2  0        0
  1 12  1  0        0
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 14  2  1  0        0
 13 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Marmesin

>  <Product number>
84236

>  <CAS number>
13849-08-6

>  <Molecular formula>
C14H14O4

>  <Molecular weight>
246.26

>  <Class>
Phenylpropanes

>  <Occurrence>
Ammi sp.
Angelica sp.
Broussonetia sp.
Feronia sp.
Ficus sp.
Notopterygium sp.
Peucedanum sp.
Saposhnikovia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84236

>  <SMILES>
O=C1C2=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=C2OC4=C1C=C(C(O)=C4)OC

$$$$
C22H34O14
  cdxl220001092517452D

 39 42  0  0  1  0  0  0  0  0999 V2000
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  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
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  9  5  1  0        0
  3 10  1  6        0
  7 11  1  0        0
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  9 13  1  6        0
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 22 23  1  0        0
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 24 25  1  0        0
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 15 29  1  1        0
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  5 31  1  6        0
 24 10  1  0        0
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 20 33  1  6        0
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 21 35  1  1        0
  4 36  1  6        0
 17 37  1  6        0
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 34 39  1  0        0
M  END
>  <Reference Substance (en)>
Melittoside

>  <Product number>
84237

>  <CAS number>
19467-03-9

>  <Molecular formula>
C21H32O15

>  <Molecular weight>
524.47

>  <Class>
Isoprenoids

>  <Occurrence>
Plantago sp.
Rehmannia sp.
Stachys sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84237

>  <SMILES>
OC1=CC=C(C(C(C2=CC=C(O)C=C2)=CO3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@](CO)(O)CO5)O4

$$$$
C22H22O10
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
3-Methoxypuerarin

>  <Product number>
84238

>  <CAS number>
117047-07-1

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.40

>  <Synonyms>
4',7-Dihydroxy 3'-methoxyisoflavone 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84238

>  <SMILES>
O[C@H](C1(C)C)CC[C@]2([H])C1=CC[C@]3([H])[C@@]2(C)[C@H](O)C[C@@]4(C)[C@@]3(C)CC[C@]4([H])[C@H](C)CC[C@@H](O)C(C)(C)O

$$$$
C20H20O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
7-O-Methylmangiferin

>  <Product number>
84239

>  <CAS number>
31002-12-7

>  <Molecular formula>
C20H20O11

>  <Molecular weight>
436.37

>  <Synonyms>
1,3,6-Trihydroxy 7-methoxyxanthone 2-C-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Belamcanda sp.
Iris sp.
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84239

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C5=CC=C(O)C(O)=C5)C1

$$$$
C26H28O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Mirificin

>  <Product number>
84240

>  <CAS number>
103654-50-8

>  <Molecular formula>
C26H28O13

>  <Molecular weight>
548.49

>  <Synonyms>
4',7-Dihydroxyisoflavone 8-C-(6''-apiosylglucoside); Puerarin apioside

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84240

>  <SMILES>
O=C1C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C4=CC=C(O)C=C4)C1

$$$$
C30H52O4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Mogrol

>  <Product number>
84241

>  <CAS number>
88930-15-8

>  <Molecular formula>
C30H52O4

>  <Molecular weight>
476.73

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84241

>  <SMILES>
[H][C@@]12[C@](CC[C@]2([H])[C@](O[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@H]3O)(C)CCC=C(C)C)(C)[C@]5(C)CC[C@@]6([H])C(C)(C)[C@@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[
C@H](O)[C@H]7OC8[C@H](OC9OC[C@H](O)[C@@H](O)[C@@H]9O)[C@@H](O)[C@H](O)[C@@H](CO)O8)CC[C@]6(C)[C@@]5([H])C[C@H]1O

$$$$
C27H32O15
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Neoeriocitrin

>  <Product number>
84242

>  <CAS number>
13241-32-2

>  <Molecular formula>
C27H32O15

>  <Molecular weight>
596.53

>  <Synonyms>
Eriodictyol 7-neohesperidoside; 3',4',5,7-Tetrahydroxyflavanone 7-neohesperidoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Drynaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84242

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=
C(C)C)(O)C)C

$$$$
C21H22O9
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Neoliquiritin

>  <Product number>
84243

>  <CAS number>
5088-75-5

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.39

>  <Synonyms>
4',7-Dihydroxyflavanone 7-glucoside; Liquiritigenin 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84243

>  <SMILES>
C[C@]12CCC(C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])CC(C)(C)CC5)[C@@]3(C)CC[C@]45C(O)=O)=O

$$$$
C59H100O27
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Notoginsenoside Fa

>  <Product number>
84244

>  <CAS number>
88100-04-3

>  <Molecular formula>
C59H100O27

>  <Molecular weight>
1241.41

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84244

>  <SMILES>
OC1=C(C(C=C(C2=CC=CC=C2)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)=C1OC

$$$$
C41H70O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Notoginsenoside R2

>  <Product number>
84245

>  <CAS number>
80418-25-3

>  <Molecular formula>
C41H70O13

>  <Molecular weight>
770.99

>  <Synonyms>
Ginsenoside Ng-R2

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84245

>  <SMILES>
[H][C@@]12C(C(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)=CC[C@]([C@@](CC[C@]4([H])[C@H](C)CC[C@H](C(C)(C)O)O[C@H]5[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@@H
](CO)O5)(C)[C@]4(C)C7)([H])[C@@]1(C)C7=O

$$$$
C30H46O3
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Oleanonic acid

>  <Product number>
84246

>  <CAS number>
17990-42-0

>  <Molecular formula>
C30H46O3

>  <Molecular weight>
454.68

>  <Synonyms>
3-Ketooleanolic acid; 3-Oxooleanolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Betula sp.
Lantana sp.
Pistacia sp.
Scrophularia sp.
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84246

>  <SMILES>
CC(C1=CC=C(C=C1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O2)OC)=O

$$$$
C22H20O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Oroxylin A 7-glucuronide

>  <Product number>
84247

>  <CAS number>
36948-76-2

>  <Molecular formula>
C22H20O11

>  <Molecular weight>
460.39

>  <Synonyms>
5,7-Dihydroxy 6-methoxyflavone 7-glucuronide; 6-Methoxybaicalein 7-glucuronide; Oroxyloside

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84247

>  <SMILES>
O=C1C=CC2=CC(C[C@@H](O)C(C)(O)C)=C(O)C=C2O1

$$$$
C48H80O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
11-Oxomogroside III-E

>  <Product number>
84248

>  <CAS number>
2096516-68-4

>  <Molecular formula>
C48H80O19

>  <Molecular weight>
961.14

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84248

>  <SMILES>
[H][C@@]12[C@@H](C3=CC(OC)=C(O)C=C3)OC[C@]1([H])[C@@H](C4=CC(OC)=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C4)OC2

$$$$
C20H28O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Paeonolide

>  <Product number>
84249

>  <CAS number>
72520-92-4

>  <Molecular formula>
C20H28O12

>  <Molecular weight>
460.43

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Paeonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84249

>  <SMILES>
OC1=CC2=C(C=C1)C3=C(C=C(O)C(O)=C3)C[C@](O)(CO)CO2

$$$$
C14H16O5
  cdxl220001092517452D

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   -1.7862    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9131   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
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 10  5  1  0        0
  9 11  2  0        0
  1 12  1  0        0
  2 13  1  0        0
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 14 15  1  0        0
 14 16  1  6        0
 15 17  1  0        0
 15 18  1  0        0
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M  END
>  <Reference Substance (en)>
(+)-Peucedanol

>  <Product number>
84250

>  <CAS number>
20516-23-8

>  <Molecular formula>
C14H16O5

>  <Molecular weight>
264.27

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84250

>  <SMILES>
OC1=CC=C(C(C(C2=CC=C(O)C=C2)=CO3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)O4

$$$$
C26H32O11
  cdxl220001092517452D

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  5  6  1  0        0
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  7  8  1  0        0
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  5 10  1  6        0
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 11 12  2  0        0
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 13 14  2  0        0
 14 15  1  0        0
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 16 11  1  0        0
  2 17  1  6        0
 17 18  2  0        0
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M  END
>  <Reference Substance (en)>
Pinoresinol 4-glucoside

>  <Product number>
84251

>  <CAS number>
69251-96-3

>  <Molecular formula>
C26H32O11

>  <Molecular weight>
520.53

>  <Class>
Phenylpropanes

>  <Occurrence>
Eucommia sp.
Forsythia sp.
Pyrethrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84251

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=C(O)C(O[C@H]4[C@H](O)[C@H](O[C@@]5(C)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](C)O4)=C1

$$$$
C16H16O6
  cdxl220001092517452D

 22 24  0  0  1  0  0  0  0  0999 V2000
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  1  2  2  0        0
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  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  1  1  0        0
  7  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  8  1  0        0
  1 13  1  0        0
 13 14  2  0        0
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 11 18  1  0        0
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  5 20  1  1        0
  5 21  1  6        0
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M  END
>  <Reference Substance (en)>
Protosappanin B

>  <Product number>
84252

>  <CAS number>
102036-29-3

>  <Molecular formula>
C16H16O6

>  <Molecular weight>
304.29

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Caesalpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84252

>  <SMILES>
O=C(C)O[C@H](C[C@]1(C[C@@](C)(O)[C@@H]([C@@H]1O)CC2)[C@]2([H])[C@@]3(C)O)[C@@]4(O)[C@@]3([H])[C@H]5[C@H](O5)C4(C)C

$$$$
C26H28O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Puerarin 6''-xyloside

>  <Product number>
84253

>  <CAS number>
114240-18-5

>  <Molecular formula>
C26H28O13

>  <Molecular weight>
548.49

>  <Synonyms>
4',7-Dihydroxyisoflavone 8-C-(6''-xylosylglucoside)

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84253

>  <SMILES>
C[C@]12CC[C@H](O)[C@](CO)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])[C@](C)(O)[C@H](C)CC5)[C@@]3(C)CC[C@]45C(O)=O

$$$$
C28H32O16
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rhodiosin

>  <Product number>
84254

>  <CAS number>
86831-54-1

>  <Molecular formula>
C27H30O16

>  <Molecular weight>
610.52

>  <Synonyms>
Herbacetin 7-glucosylrhamnoside; 3,4',5,7,8-Pentahydroxyflavone 7-glucosylrhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84254

>  <SMILES>
O=C(O[C@@H]1[C@@](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)(CO)O[C@H](CO)[C@H]1O)/C=C/C3=CC=C(O)C(OC)=C3

$$$$
C22H34O7
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rhodojaponin II

>  <Product number>
84255

>  <CAS number>
26116-89-2

>  <Molecular formula>
C22H34O7

>  <Molecular weight>
410.50

>  <Synonyms>
Rhodojaponin III 6-acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Rhododendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84255

>  <SMILES>
O=C(O[C@@H]1[C@@](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)(CO)O[C@H](CO)[C@H]1O)/C=C/C3=CC(OC)=C(O)C(OC)=C3

$$$$
C30H48O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rotundic acid

>  <Product number>
84256

>  <CAS number>
20137-37-5

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.70

>  <Synonyms>
22-Deoxyilexolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84256

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@]1([H])CC[C@]6(C)[C@]2([H])CC=C7[C
@@]6(C)CC[C@]8(C)[C@@]7([H])CC(C)(C)[C@@H](O)[C@H]8O[C@@]9([H])[C@H](O)[C@@H](O[C@@]%10([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)CO%10)[C@@H](O)CO9

$$$$
C22H30O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sibiricose A5

>  <Product number>
84257

>  <CAS number>
107912-97-0

>  <Molecular formula>
C22H30O14

>  <Molecular weight>
518.47

>  <Synonyms>
Arillanin B; 3-O-Feruloylsucrose

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84257

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@]1([H])CC[C@]6(C)[C@]2([H])CC=C7[C
@@]6(C)CC[C@]8(C)[C@@]7([H])CC(C)(C)C[C@H]8O

$$$$
C23H32O15
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sibiricose A6

>  <Product number>
84258

>  <CAS number>
241125-75-7

>  <Molecular formula>
C23H32O15

>  <Molecular weight>
548.49

>  <Synonyms>
3-O-Sinapoylsucrose

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84258

>  <SMILES>
O[C@H]([C@H]1O)[C@H](O)[C@@H](CO)O[C@H]1OC([C@]2(C)CCC[C@]3(C)[C@]2([H])CC[C@]4(C5)[C@@]3([H])CC[C@](C5=C)(O)C4)=O

$$$$
C64H100O31
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Soyasaponin Aa

>  <Product number>
84259

>  <CAS number>
117230-33-8

>  <Molecular formula>
C64H100O31

>  <Molecular weight>
1365.46

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84259

>  <SMILES>
[H][C@]12[C@H](C3=CC(OC)=C(O)C(OC)=C3)OC[C@@]1([H])[C@H](C4=CC(OC)=C(O[C@H]5[C@H](O[C@@]6([H])[C@H](O)[C@@](O)(CO)CO6)[C@@H](O)[C@H](O)[C@@H](CO)O5)C(OC)=C4)OC2

$$$$
C48H78O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Soyasaponin Ba

>  <Product number>
84260

>  <CAS number>
114590-20-4

>  <Molecular formula>
C48H78O19

>  <Molecular weight>
959.12

>  <Synonyms>
Soyasaponin M2; Soyasaponin V

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84260

>  <SMILES>
C[C@]12C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]1([H])[C@H](O)C[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O[C@@H]6O[C@H](CO[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@]8([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](CO)
O7)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@@]4([H])CC(C)(C)CC5

$$$$
C26H40O8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Steviol 19-glucoside

>  <Product number>
84261

>  <CAS number>
64977-89-5

>  <Molecular formula>
C26H40O8

>  <Molecular weight>
480.59

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84261

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC(O)=C(C(OC)=C2)OC)O3)=O)C3=C1)OC

$$$$
C33H44O17
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
(-)-Syringaresinol 4-(2''-apiosylglucoside)

>  <Product number>
84262

>  <CAS number>
136997-64-3

>  <Molecular formula>
C33H44O17

>  <Molecular weight>
712.69

>  <Class>
Phenylpropanes

>  <Occurrence>
Albizia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84262

>  <SMILES>
CC1(C)CC[C@]2(C(O[C@@]3([H])[C@@](O[C@]4([H])O[C@@H](C)[C@@]5([H])[C@@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]4O)([H])[C@@H](O)[C@@H](O)CO3)=O)[C@H](O)C[C@@]7(C)[C@]8(C)CC[C@@]9([H])[C@@](CO)
(C)[C@@H](O[C@]%10([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]%10([H])O[C@@]%11([H])[C@H](O)[C@@H](O)[C@](OC(C[C@](O)(C)CC(O5)=O)=O)([H])CO%11)[C@@H](O)C[C@]9(C)[C@@]8([H])CC=C7[C@]2([H])C1

$$$$
C48H78O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Terminoloside

>  <Product number>
84263

>  <CAS number>
125265-68-1

>  <Molecular formula>
C48H78O20

>  <Molecular weight>
975.12

>  <Synonyms>
Asiaticoside B

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84263

>  <SMILES>
CC1(C)CC[C@]2(C(O[C@@]3([H])[C@@](O[C@]4([H])O[C@@H](C)[C@]([H])(OC(C[C@@](O)(C)CC(OC5)=O)=O)[C@@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]4O)([H])[C@@H](O)[C@@H](O)CO3)=O)[C@H](O)C[C@@]7(C)[C@
]8(C)CC[C@@]9([H])[C@@](CO)(C)[C@@H](O[C@]%10([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]%10([H])O[C@@]%11([H])[C@H](O)[C@@H](O)[C@H](O)[C@]5([H])O%11)[C@@H](O)C[C@]9(C)[C@@]8([H])CC=C7[C@]2([H])C1

$$$$
C18H16O8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
3',5,7-Trihydroxy 4',5',6-trimethoxyflavone

>  <Product number>
84264

>  <CAS number>
78417-26-2

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.31

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Citrus sp.
Gardenia sp.
Lycium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84264

>  <SMILES>
O=C(C)O[C@@H]1[C@@H](O[C@]2([H])C[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(/C=C/C3=CC=C(O)C(O)=C3)=O)[C@@H](CO[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]1OCCC5=CC(O)=C(O)C=C5

$$$$
C63H98O30
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Tubeimoside II

>  <Product number>
84265

>  <CAS number>
115810-12-3

>  <Molecular formula>
C63H98O30

>  <Molecular weight>
1335.43

>  <Synonyms>
Tubeimoside B

>  <Class>
Isoprenoids

>  <Occurrence>
Bolbostemma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84265

>  <SMILES>
CC(OC[C@@]12[C@]([C@@]([H])(OC(C)=O)C3[C@@](OC(C)=O)([H])[C@]2([H])OC(C)=O)(O[C@@]34C)[C@](C)(O)[C@]([H])(OC([C@H](C)CCC5=NC=CC=C5C(OC4)=O)=O)[C@](OC(C6=COC=C6)=O)([H])[C@@]1([H])OC(C)=O)=O

$$$$
C64H100O31
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Tubeimoside III

>  <Product number>
84266

>  <CAS number>
115810-13-4

>  <Molecular formula>
C64H100O31

>  <Molecular weight>
1365.46

>  <Synonyms>
Tubeimoside C

>  <Class>
Isoprenoids

>  <Occurrence>
Bolbostemma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84266

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@]1([H])CC[C@]4(C)[C@]2([H])CC=C5[C@@]4(C)CC[C@]6(C(O[C@@H]7C[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=O)[C@@]5([H])[C@@](O)(C)[C@H](C)CC6

$$$$
C38H50O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Tubuloside A

>  <Product number>
84267

>  <CAS number>
112516-05-9

>  <Molecular formula>
C37H48O21

>  <Molecular weight>
828.76

>  <Class>
Phenylpropanes

>  <Occurrence>
Cistanche sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84267

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@]1([H])CC[C@]4(C)[C@]2([H])CC=C([C@]5([H])[C@@](O)(C)[C@H](C)CC6)[C@@]4(C)CC[C@]56C(O)=O

$$$$
C41H47NO19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Wilforgine

>  <Product number>
84268

>  <CAS number>
37239-47-7

>  <Molecular formula>
C41H47NO19

>  <Molecular weight>
857.81

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84268

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)=C(O)C=C2)O4)=O)C4=C1

$$$$
C42H68O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ziyuglycoside I

>  <Product number>
84269

>  <CAS number>
35286-58-9

>  <Molecular formula>
C41H66O13

>  <Molecular weight>
766.95

>  <Synonyms>
Gouguside 7; Kudinoside H; Pomolic acid 3-arabinoside 28-glucoside; Zigu-glucoside I

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.
Sanguisorba sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84269

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@](CC5)(C)[C@]4([H])[C@H](C)C5=C)([H])C1(C)C

$$$$
C35H56O8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ziyuglycoside II

>  <Product number>
84270

>  <CAS number>
35286-59-0

>  <Molecular formula>
C35H56O8

>  <Molecular weight>
604.81

>  <Synonyms>
Gouguside 1; Pomolic acid 3-arabinoside; Zigu-glucoside II

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.
Sanguisorba sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84270

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(CO)C2=O)=C/C)=O)[H]

$$$$
C21H18O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Luteolin 3'-glucuronide

>  <Product number>
84271

>  <CAS number>
53527-42-7

>  <Molecular formula>
C21H18O12

>  <Molecular weight>
462.36

>  <Synonyms>
3',4',5,7-Tetrahydroxyflavone 3'-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Dracocephalum sp.
Melissa sp.
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84271

>  <SMILES>
[H][C@@]12[C@H](OC(C)=O)CC[N+]1([O-])CC=C2COC([C@@](C(C)C)(O)[C@@H](O)C)=O

$$$$
C30H50O
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Taraxasterol

>  <Product number>
84272

>  <CAS number>
1059-14-9

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.72

>  <Synonyms>
Isolactucerol; Lactucerol; Saussurol

>  <Class>
Isoprenoids

>  <Occurrence>
Calendula sp.
Cynara sp.
Echinops sp.
Eupatorium sp.
Inula sp.
Saussurea sp.
Taraxacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84272

>  <SMILES>
O=C1OC(CCC2=CC=CC=C2)=CC(OC)=C1

$$$$
C18H25NO6
  cdxl220001092517452D

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   -0.0066    0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6004    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    0.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  0        0
 15 23  1  1        0
 13 24  2  0        0
 12 25  2  0        0
  6 16  1  0        0
 22 26  1  0        0
 24 27  1  0        0
M  END
>  <Reference Substance (en)>
Usaramine

>  <Product number>
84274

>  <CAS number>
15503-87-4

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.39

>  <Synonyms>
Mucronatine; trans-Retrorsine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84274

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(CO)C2=O)=C/C)=O)[H]

$$$$
C17H27NO7
  cdxl220001092517452D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -2.9794    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    2.0923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  5  1  0        0
  4  9  1  1        0
  3 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  6 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 20 22  1  0        0
 19 23  1  0        0
 18 25  1  1        0
 19 24  1  6        0
  5 26  1  0        0
M  CHG  2   5   1  26  -1
M  END
>  <Reference Substance (en)>
7-Acetyllycopsamine N-oxide

>  <Product number>
84275

>  <CAS number>
685132-58-5

>  <Molecular formula>
C17H27NO7

>  <Molecular weight>
357.40

>  <Synonyms>
Lycopsamine 1-acetate N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Anchusa sp.
Borago sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84275

>  <SMILES>
[H][C@]1(OC([C@H](C(C)C)[C@](O)(C)[C@]2(O)C)=O)[C@]3([H])[N+](CC=C3COC2=O)([O-])CC1

$$$$
C14H14O3
  cdxl220001092517452D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  2  0        0
  2  8  1  0        0
  8  9  1  0        0
  4 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
M  END
>  <Reference Substance (en)>
5,6-Dehydro 7,8-dihydrokavain

>  <Product number>
84467

>  <CAS number>
3155-51-9

>  <Molecular formula>
C14H14O3

>  <Molecular weight>
230.26

>  <Class>
Phenylpropanes

>  <Occurrence>
Alpinia sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84467

>  <SMILES>
OC1=CC(O)=CC2=C1[C@@]([H])([C@@]3([H])O)C4=C(C=C(O)C5=C4O[C@@H](C6=CC(O)=C(O)C=C6)[C@H](O)C5)O[C@]3(C7=CC(O)=C(O)C=C7)O2

$$$$
C18H25NO7
  cdxl220001092517452D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.5888   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.0469    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -1.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    0.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.0469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  0        0
 15 23  1  1        0
 13 24  2  0        0
 12 25  2  0        0
  6 16  1  0        0
 22 26  1  0        0
 24 27  1  0        0
  2 28  1  0        0
M  CHG  2   2   1  28  -1
M  END
>  <Reference Substance (en)>
Usaramine N-oxide

>  <Product number>
84703

>  <CAS number>
117020-54-9

>  <Molecular formula>
C18H25NO7

>  <Molecular weight>
367.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84703

>  <SMILES>
O=C(O)[C@@]([C@@H](C(O)=O)OC(/C=C/C1=CC(O)=C(O)C=C1)=O)(O)CC2=CC=C(O)C(O)=C2

$$$$
C18H27NO7
  cdxl220001092517452D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.6148   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.1766    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2372    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -1.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    1.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.1766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  4  1  0        0
  5 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 11 15  2  0        0
 11 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 20  1  1        0
 17 21  1  6        0
 18 22  1  6        0
 18 23  1  1        0
 19 24  1  0        0
 19 25  1  0        0
 16 19  1  6        0
  5  9  1  6        0
  4 26  1  6        0
 12 27  1  0        0
 27  8  1  0        0
  3 28  1  0        0
M  CHG  2   3   1  28  -1
M  END
>  <Reference Substance (en)>
Trichodesmine N-oxide

>  <Product number>
84738

>  <CAS number>
55727-46-3

>  <Molecular formula>
C18H27NO7

>  <Molecular weight>
369.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Heliotropium sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84738

>  <SMILES>
CC([C@@H]1[C@](C=C)(C)CC(OC=C2C)=C2C1=O)=C

$$$$
C30H24O12
  cdxl220001092517452D

 44 50  0  0  1  0  0  0  0  0999 V2000
   -0.0966    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    0.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -0.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3321    1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  1  1  0        0
  1  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  2  1  0        0
  6 13  1  0        0
 13 14  2  0        0
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 15 16  2  0        0
 16  7  1  0        0
  4 17  1  0        0
  9 18  1  0        0
 11 19  1  0        0
 14 20  1  0        0
 15 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 16  1  0        0
 22 25  1  6        0
 23 26  1  1        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 28 32  1  0        0
 29 33  1  0        0
  8 34  1  0        0
 17 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 17  1  0        0
 37 40  1  0        0
 36 41  1  0        0
  8 42  1  1        0
  4 42  1  1        0
 42 43  1  0        0
 42 44  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin A4

>  <Product number>
84752

>  <CAS number>
111466-29-6

>  <Molecular formula>
C30H24O12

>  <Molecular weight>
576.51

>  <Synonyms>
(+)-Epicatechin-(4beta-8,2beta-O-7)-(-)-catechin; Proanthocyanidin A4

>  <Class>
Tannins

>  <Occurrence>
Arachis sp.
Craibiodendron sp.
Ephedra sp.
Pavetta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84752

>  <SMILES>
O=C1C([C@]2([H])[C@@H](O)CC(C)=C3[C@@](C(CO)=CC3=O)([H])[C@@]2([H])O1)=C

$$$$
C20H18O11
  cdxl220001092517452D

 31 32  0  0  1  0  0  0  0  0999 V2000
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   -3.5724   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
  8 12  1  0        0
 12 13  1  0        0
 12 14  1  1        0
 14 15  1  0        0
 14 16  2  0        0
 13 17  1  0        0
 17 18  1  0        0
 17 19  2  0        0
 18 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 23 27  1  0        0
 24 28  1  0        0
  2 29  1  0        0
  3 30  1  0        0
  8 31  1  6        0
M  END
>  <Reference Substance (en)>
Fukinolic acid

>  <Product number>
84767

>  <CAS number>
50982-40-6

>  <Molecular formula>
C20H18O11

>  <Molecular weight>
434.35

>  <Class>
Phenylpropanes

>  <Occurrence>
Cimicifuga sp.
Petasites sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84767

>  <SMILES>
O=C1C([C@]2([H])[C@@H](OC(CC3=CC=C(O)C=C3)=O)CC(C)=C4[C@@](C(CO)=CC4=O)([H])[C@@]2([H])O1)=C

$$$$
C15H18O2
  cdxl220001092517452D

 17 18  0  0  1  0  0  0  0  0999 V2000
   -0.6348    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7942    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  1 10  1  1        0
 10 11  1  0        0
 10 12  2  0        0
  2 13  1  0        0
 13 14  2  0        0
  2 15  1  1        0
  6 16  2  0        0
  9 17  1  0        0
M  END
>  <Reference Substance (en)>
Curzerenone

>  <Product number>
84769

>  <CAS number>
20493-56-5

>  <Molecular formula>
C15H18O2

>  <Molecular weight>
230.30

>  <Class>
Isoprenoids

>  <Occurrence>
Commiphora sp.
Curcuma sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84769

>  <SMILES>
C[C@](CC1)(CC(O)=O)O[C@]21C(C)=CC[C@@]3([H])C(C)(C)CCC[C@@]32C

$$$$
C15H16O5
  cdxl220001092517452D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -0.7123   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  2  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  7  1  0        0
 12 14  2  0        0
 11 15  2  0        0
  6 16  1  1        0
  5 17  1  1        0
  3 18  1  0        0
 10 19  2  0        0
  8 20  1  0        0
 20 21  1  0        0
  1 22  1  1        0
  7 23  1  6        0
M  END
>  <Reference Substance (en)>
Lactucin

>  <Product number>
84795

>  <CAS number>
1891-29-8

>  <Molecular formula>
C15H16O5

>  <Molecular weight>
276.28

>  <Class>
Isoprenoids

>  <Occurrence>
Cichorium sp.
Ixeris sp.
Lactuca sp.
Scorzonera sp.
Taraxacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84795

>  <SMILES>
O=C(O1)C=CC(C1=C2)=C(O)C(OC)=C2OC

$$$$
C23H22O7
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
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   -1.2666   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -2.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  2  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  7  1  0        0
 12 14  2  0        0
 11 15  2  0        0
  6 16  1  1        0
  5 17  1  1        0
  3 18  1  0        0
 10 19  2  0        0
  8 20  1  0        0
 20 21  1  0        0
  1 22  1  1        0
  7 23  1  6        0
 17 24  1  0        0
 24 25  1  0        0
 24 26  2  0        0
 25 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
M  END
>  <Reference Substance (en)>
Lactucopicrin

>  <Product number>
84796

>  <CAS number>
65725-11-3

>  <Molecular formula>
C23H22O7

>  <Molecular weight>
410.42

>  <Class>
Isoprenoids

>  <Occurrence>
Cichorium sp.
Lactuca sp.
Taraxacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84796

>  <SMILES>
OC1=CC(/C=C/C2=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=C2)=CC(O)=C1

$$$$
C20H32O3
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -2.2006   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    0.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    0.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    0.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 10 14  1  1        0
 12 15  1  0        0
 12 16  1  6        0
 15 17  1  0        0
 17 18  1  0        0
 17 19  2  0        0
  9 20  1  0        0
  3 21  1  0        0
  5 22  1  1        0
  3 23  1  0        0
  4 24  1  6        0
M  END
>  <Reference Substance (en)>
Grindelic acid

>  <Product number>
84799

>  <CAS number>
1438-57-9

>  <Molecular formula>
C20H32O3

>  <Molecular weight>
320.47

>  <Class>
Isoprenoids

>  <Occurrence>
Grindelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84799

>  <SMILES>
CN1C(N(C)C(C2=C1N(C)C(N2C)=O)=O)=O

$$$$
C11H10O5
  cdxl220001092517452D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.0719    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
 15 16  1  0        0
  1 13  1  0        0
  2 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  3 12  1  0        0
M  END
>  <Reference Substance (en)>
Tomentin

>  <Product number>
85354

>  <CAS number>
28449-62-9

>  <Molecular formula>
C11H10O5

>  <Molecular weight>
222.19

>  <Synonyms>
5-Hydroxy 6,7-dimethoxycoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Artemisia sp.
Jatropha sp.
Sphaeralcea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85354

>  <SMILES>
O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])[C@@](O1)([H])C(C(C)=C3CCC4=COC=C4)=O

$$$$
C20H22O9
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 13 15  1  0        0
 11 16  1  0        0
  2 17  1  0        0
  1 18  1  0        0
 19 18  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 20 25  1  1        0
 21 26  1  6        0
 22 27  1  1        0
 23 28  1  6        0
 28 29  1  0        0
M  END
>  <Reference Substance (en)>
trans-Piceatannol 3'-glucoside

>  <Product number>
85355

>  <CAS number>
94356-26-0

>  <Molecular formula>
C20H22O9

>  <Molecular weight>
406.38

>  <Synonyms>
Quzhaqigan

>  <Class>
Phenylpropanes

>  <Occurrence>
Larix sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85355

>  <SMILES>
O[C@H]([C@H]1O)[C@H](O)[C@@H](CO)O[C@H]1OC([C@]2(C)CCC[C@]3([H])[C@]2([H])CC[C@]4(C5)[C@@]3([H])CC[C@](C5=C)(O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C
@]8([H])OC[C@@H](O)[C@H](O)[C@H]8O)C4)=O

$$$$
C9H12N4O3
  cdxl220001092517452D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4006    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  2  8  2  0        0
  1  9  1  0        0
  4 10  2  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  0        0
 12 15  2  0        0
 11 16  1  0        0
M  END
>  <Reference Substance (en)>
Theacrine

>  <Product number>
85531

>  <CAS number>
2309-49-1

>  <Molecular formula>
C9H12N4O3

>  <Molecular weight>
224.22

>  <Synonyms>
1,3,7,9-Tetramethyluric acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85531

>  <SMILES>
O=C1OCC2=CCN3[C@@]2([H])[C@H](OC([C@]([C@@](C)(O)[C@@]1(CO)O)([H])C(C)C)=O)CC3

$$$$
C20H24O4
  cdxl220001092517452D

 26 29  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4040    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  2  0        0
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  8 26  2  0        0
M  END
>  <Reference Substance (en)>
Ballonigrine

>  <Product number>
85532

>  <CAS number>
62340-62-9

>  <Molecular formula>
C20H24O4

>  <Molecular weight>
328.40

>  <Class>
Isoprenoids

>  <Occurrence>
Ballota sp.
Otostegia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85532

>  <SMILES>
O=C1OCC2=CC[N+]3([O-])[C@@]2([H])[C@H](OC([C@]([C@@](C)(O)[C@@]1(CO)O)([H])C(C)C)=O)CC3

$$$$
C42H66O22
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rebaudioside F

>  <Product number>
85642

>  <CAS number>
438045-89-7

>  <Molecular formula>
C43H68O22

>  <Molecular weight>
936.99

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85642

>  <SMILES>
OC1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

$$$$
C18H27NO7
  cdxl220001092517452D

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  5  1  1  0        0
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M  END
>  <Reference Substance (en)>
Junceine

>  <Product number>
85643

>  <CAS number>
480-53-5

>  <Molecular formula>
C18H27NO7

>  <Molecular weight>
369.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85643

>  <SMILES>
S=C1OC(C=C)CN1

$$$$
C18H27NO8
  cdxl220001092517452D

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   -2.1155   -1.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   2   1  29  -1
M  END
>  <Reference Substance (en)>
Junceine N-oxide

>  <Product number>
85644

>  <CAS number>
-

>  <Molecular formula>
C18H27NO8

>  <Molecular weight>
385.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85644

>  <SMILES>
CCCCCC1=CC(O)=C([C@H]2[C@H](C(C)=C)CCC(C)=C2)C(O)=C1

$$$$
C12H16O8
  cdxl220001092517452D

 20 21  0  0  1  0  0  0  0  0999 V2000
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  6  8  1  0        0
  4  9  1  0        0
 10  7  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 12 16  1  1        0
 16 17  1  0        0
 13 18  1  6        0
 14 19  1  1        0
 15 20  1  6        0
M  END
>  <Reference Substance (en)>
Phlorin

>  <Product number>
85690

>  <CAS number>
28217-60-9

>  <Molecular formula>
C12H16O8

>  <Molecular weight>
288.25

>  <Synonyms>
Phloroglucinol 1-O-beta-D-glucoside

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Cannabis sp.
Citrus sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85690

>  <SMILES>
[H][C@@](N1C2)(CCC1)CC3=C2C(C=CC(OC)=C4)=C4C(C=C5OC)=C3C=C5OC

$$$$
C5H7NOS
  cdxl220001092517452D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.8026    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    0.7386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  2  0        0
  3  7  1  0        0
  7  8  2  0        0
M  END
>  <Reference Substance (en)>
DL-Goitrin

>  <Product number>
85696

>  <CAS number>
13190-34-6

>  <Molecular formula>
C5H7NOS

>  <Molecular weight>
129.18

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85696

>  <SMILES>
OCC1=CC(C(C2=CC=C3)=O)=C(C(C2=C3O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=O)C(O)=C1

$$$$
C21H30O2
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -0.0000   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8578    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5723   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  5  1  6        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  2 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  6 18  1  0        0
  4 19  1  0        0
 11 20  1  0        0
 21 22  1  0        0
 22 23  2  0        0
  8 22  1  1        0
M  END
>  <Reference Substance (en)>
Cannabidiol

>  <Product number>
85705

>  <CAS number>
13956-29-1

>  <Molecular formula>
C21H30O2

>  <Molecular weight>
314.46

>  <Synonyms>
CBD

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85705

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C3=C4C(C(C=C(C[C@H](O)C)O4)=O)=C(C)C=C3OC

$$$$
C23H25NO3
  cdxl220001092517452D

 28 32  0  0  1  0  0  0  0  0999 V2000
   -0.4368   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1513    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8657    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 13 23  1  0        0
  8 25  1  0        0
  9 27  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  6  1  0        0
  3 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  4  1  0        0
  1 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18  2  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
 16 22  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Antofine

>  <Product number>
85707

>  <CAS number>
32671-82-2

>  <Molecular formula>
C23H25NO3

>  <Molecular weight>
363.45

>  <Synonyms>
Alkaloid A from Cynanchum vincetoxicum; 7-Demethoxytylophorine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynanchum sp.
Cryptocarya sp.
Ficus sp.
Tylophora sp.
Vincetoxicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85707

>  <SMILES>
CN([C@@H]1CC2=CC=C(O)C=C2)CCC(C1=C3)=CC(OC)=C3OC

$$$$
C21H20O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -3.9297   -1.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -3.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5064   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0        0
  8  2  1  0        0
 10  3  1  0        0
 18  4  1  0        0
 14  5  2  0        0
 13  6  2  0        0
  7 12  1  0        0
  8  7  2  0        0
  9  8  1  0        0
 10  9  2  0        0
 11 10  1  0        0
 12 11  2  0        0
 12 13  1  0        0
 14 11  1  0        0
 15 14  1  0        0
 16 13  1  0        0
 16 15  1  0        0
 17 20  1  0        0
 16 17  2  0        0
 18 15  2  0        0
 19 18  1  0        0
 20 19  2  0        0
 21  4  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 27 28  1  0        0
 24 29  1  1        0
 23 30  1  6        0
 22 31  1  1        0
M  END
>  <Reference Substance (en)>
Aloe emodin 8-glucoside

>  <Product number>
85718

>  <CAS number>
33037-46-6

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
1-Hydroxy 3-hydroxymethylanthraquinone 8-glucoside

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85718

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)NC2=C(C=CC=C2)C(O)=O

$$$$
C29H32O11
  cdxl220001092517452D

 40 43  0  0  1  0  0  0  0  0999 V2000
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    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0        0
  1 39  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
 11  6  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 16 17  1  6        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  2  0        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 15 29  1  1        0
 14 30  1  6        0
 13 31  1  1        0
 31 32  1  0        0
  9 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  1  1        0
  7 37  2  0        0
  3 38  1  0        0
M  END
>  <Reference Substance (en)>
Aloeresin D

>  <Product number>
85719

>  <CAS number>
105317-67-7

>  <Molecular formula>
C29H32O11

>  <Molecular weight>
556.56

>  <Class>
Phenylpropanes

>  <Occurrence>
Aloe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85719

>  <SMILES>
OC1=C(C=[N+](CCC2=C3C=C4C(OCO4)=C2)C3=C5)C5=CC=C1OC.[Cl-]

$$$$
C19H23NO3
  cdxl220001092517452D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -1.7863   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
  1 20  1  0        0
  2 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  1        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  9 18  1  0        0
 15 19  1  0        0
M  END
>  <Reference Substance (en)>
Armepavine

>  <Product number>
85720

>  <CAS number>
524-20-9

>  <Molecular formula>
C19H23NO3

>  <Molecular weight>
313.39

>  <Synonyms>
Alkaloid D from Evonymus europaea; Evoeuropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Nelumbo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85720

>  <SMILES>
O=C(CC(O)(C)CC(O)=O)OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C2

$$$$
C16H13NO4
  cdxl220001092517452D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.5724    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
  3 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  9 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Avenanthramide D

>  <Product number>
85721

>  <CAS number>
115610-36-1

>  <Molecular formula>
C16H13NO4

>  <Molecular weight>
283.28

>  <Synonyms>
Avenanthramide 1p; N-p-Coumaroylanthranilic acid; Dianthramide P

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Avena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85721

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC=CC=C4)=C1

$$$$
C19H16ClNO4
  cdxl220001092517452D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.4443   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.0682    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1194   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -2.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -1.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.7101    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  2 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 18  2  0        0
 17 16  2  0        0
 16 13  1  0        0
 17 18  1  0        0
  3 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
M  CHG  2  10   1  25  -1
M  END
>  <Reference Substance (en)>
Berberrubine chloride

>  <Product number>
85722

>  <CAS number>
15401-69-1

>  <Molecular formula>
C19H16NO4Cl

>  <Molecular weight>
357.79

>  <Synonyms>
9-Berberoline chloride; Beroline chloride; 9-Demethoxy 9-hydroxyberberinium chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Berberis sp.
Phellodendron sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85722

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(O)C(OC)=C3)=C1

$$$$
C27H28O14
  cdxl220001092517452D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 39  1  0        0
  7 40  2  0        0
  3 41  1  0        0
M  END
>  <Reference Substance (en)>
Chamaemeloside

>  <Product number>
85723

>  <CAS number>
173356-77-9

>  <Molecular formula>
C27H28O14

>  <Molecular weight>
576.50

>  <Synonyms>
Apigenin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]

>  <Class>
Flavonoids

>  <Occurrence>
Anthemis sp.
Chamaemelum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85723

>  <SMILES>
O=C1C2=C(O)C(OC)=C(C=C2OC(C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=C1)OC

$$$$
C21H18O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Chrysin 7-glucuronide

>  <Product number>
85724

>  <CAS number>
35775-49-6

>  <Molecular formula>
C21H18O10

>  <Molecular weight>
430.36

>  <Synonyms>
5,7-Dihydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85724

>  <SMILES>
C=C[C@]1(C)C=C2CC[C@]3([H])[C@](CCC[C@@]3(C)[C@]2([H])CC1)(C)C(O)=O

$$$$
C16H12O6
  cdxl220001092517452D

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   -1.7881   -2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    2.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0        0
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  1  2  2  0        0
  2  3  1  0        0
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  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
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  1 18  1  0        0
  3 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Chrysoeriol

>  <Product number>
85725

>  <CAS number>
491-71-4

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.26

>  <Synonyms>
Luteolin 3'-methyl ether; 3'-Methoxyapigenin; 3'-O-Methylluteolin; 4',5,7-Trihydroxy 3'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Baccharis sp.
Chrysanthemum sp.
Eriodictyon sp.
Euphrasia sp.
Euria sp.
Lonicera sp.
Lycopodium sp.
Marrubium sp.
Medicago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85725

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC([O-])=O)=O)O4)C=C1

$$$$
C23H24O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Cirsimarin

>  <Product number>
85726

>  <CAS number>
13020-19-4

>  <Molecular formula>
C23H24O11

>  <Molecular weight>
476.43

>  <Synonyms>
Cirsimaretin; Cirsimaritin 4'-glucoside; Cirsitakaoside; 4',5-Dihydroxy 6,7-dimethoxyflavone 4'-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Cirsium sp.
Citrus sp.
Microtea sp.
Polygonum sp.
Rosmarinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85726

>  <SMILES>
C[C@H](CCC=C(C)C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C5)[C@]35CC[C@@]21C

$$$$
C20H30O2
  cdxl220001092517452D

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   -2.8577   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0        0
 22 24  1  0        0
  3 22  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
 15 16  2  0        0
 12 17  1  1        0
 10 18  1  1        0
  5 19  1  6        0
  4 20  1  1        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
Continentalic acid

>  <Product number>
85727

>  <CAS number>
19889-23-7

>  <Molecular formula>
C20H30O2

>  <Molecular weight>
302.45

>  <Synonyms>
Pimaradienoic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Acanthopanax sp.
Aralia sp.
Viguiera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85727

>  <SMILES>
O=C1C=CC2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=C2O1

$$$$
C24H22O14
  cdxl220001092517452D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -3.9369    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    1.8582    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    3.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3642   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7932   -1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -1.8592    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9371   -3.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 24 28  1  1        0
 22 29  1  1        0
 13 30  1  0        0
 25 31  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 33 35  2  0        0
 34 36  1  0        0
 36 37  1  0        0
 36 38  2  0        0
M  CHG  2  10   1  37  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-(6''-malonylglucoside)

>  <Product number>
85728

>  <CAS number>
171828-62-9

>  <Molecular formula>
C24H22O14

>  <Molecular weight>
534.42

>  <Class>
Flavonoids

>  <Occurrence>
Allium sp.
Citrus sp.
Echinacea sp.
Zea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85728

>  <SMILES>
OC[C@H](O)[C@@]1(C)CC[C@]2([H])C(CC[C@@]3([H])[C@@]2(C)CC[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)=C1

$$$$
C30H50O
  cdxl220001092517452D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -3.7067   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5633   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6243    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    1.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    0.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -2.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -1.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  6        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 23 25  1  0        0
 17 26  1  6        0
 12 27  1  1        0
 11 28  1  6        0
  9 29  1  1        0
  5 30  1  1        0
 10 30  1  1        0
  4 31  1  6        0
  2 32  1  1        0
  3 33  1  0        0
  3 34  1  0        0
M  END
>  <Reference Substance (en)>
Cycloartenol

>  <Product number>
85729

>  <CAS number>
469-38-5

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.72

>  <Synonyms>
Handianol

>  <Class>
Isoprenoids

>  <Occurrence>
Calendula sp.
Euphorbia sp.
Garcinia sp.
Glycine sp.
Larix sp.
Ononis sp.
Oryza sp.
Persea sp.
Phytolacca sp.
Pistacia sp.
Sambucus sp.
Smilax sp.
Taraxacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85729

>  <SMILES>
OC1=CC(/C=C/C2=CC=C(C=C2)OC)=CC(O)=C1

$$$$
C15H16O9
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
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    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8576   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
  1 13  1  0        0
 14 13  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 15 20  1  1        0
 16 21  1  6        0
 17 22  1  1        0
 18 23  1  6        0
 23 24  1  0        0
M  END
>  <Reference Substance (en)>
Daphnin

>  <Product number>
85730

>  <CAS number>
486-55-5

>  <Molecular formula>
C15H16O9

>  <Molecular weight>
340.28

>  <Synonyms>
Daphnetin 7-glucoside; Daphnoside; 8-Hydroxycoumarin 7-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Daphne sp.
Gnidia sp.
Ovidia sp.
Stellera sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85730

>  <SMILES>
O=C(CC(C)C)O[C@H]([C@@H](OS(O)(=O)=O)[C@H](O)[C@@H](CO)O1)[C@]1([H])O[C@@H]2CC([C@](CC[C@]3([C@H]4O)[C@@]5([H])CC[C@](C4=C)([H])C3)([H])[C@@]5(C)C2)(C(O)=O)C(O)=O

$$$$
C26H44O8
  cdxl220001092517452D

 37 40  0  0  1  0  0  0  0  0999 V2000
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    1.5177    1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7691    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7639    1.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  6        0
  5 20  1  6        0
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 29 33  1  6        0
 30 34  1  1        0
 31 35  1  6        0
 26 36  1  6        0
 32 37  1  0        0
M  END
>  <Reference Substance (en)>
Darutoside 

>  <Product number>
85731

>  <CAS number>
59219-65-7

>  <Molecular formula>
C26H44O8

>  <Molecular weight>
484.62

>  <Synonyms>
Darutigenol 3-glucoside

>  <Class>
Isoprenoids

>  <Occurrence>
Sigesbeckia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85731

>  <SMILES>
O=C(CCC1=CC=C(O)C=C1)NC2=CC=CC=C2C(O)=O

$$$$
C15H14O3
  cdxl220001092517452D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    2.5006    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
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 10 11  1  0        0
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 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 13 15  1  0        0
 11 16  1  0        0
M  END
>  <Reference Substance (en)>
Desoxyrhapontigenin

>  <Product number>
85733

>  <CAS number>
33626-08-3

>  <Molecular formula>
C15H14O3

>  <Molecular weight>
242.27

>  <Synonyms>
3,5-Dihydroxy 4'-methoxy trans-stilbene; 4-Methoxyresveratrol; 4'-Methoxy 3,5-stilbenediol; 4'-O-Methylresveratrol; Resveratrol 4'-methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85733

>  <SMILES>
C[C@@H]([C@@H](C)CC1=CC=C(O)C(OC)=C1)CC2=CC=C(O)C(OC)=C2

$$$$
C31H46O15S
  cdxl220001092517452D

 51 55  0  0  1  0  0  0  0  0999 V2000
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  6  1  1  0        0
  4  7  1  0        0
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  9 10  1  0        0
 10  5  1  0        0
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  1 15  1  1        0
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 18 29  1  6        0
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 30 31  1  0        0
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 30 33  2  0        0
 20 34  1  6        0
 34 35  1  0        0
 19 36  1  1        0
  5 37  1  6        0
  9 38  1  0        0
 12 39  1  0        0
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  4 43  1  1        0
 10 44  1  1        0
 12 45  1  6        0
M  END
>  <Reference Substance (en)>
4'-Desulfocarboxyatractylic acid

>  <Product number>
85734

>  <CAS number>
175447-19-5

>  <Molecular formula>
C31H46O15S

>  <Molecular weight>
690.75

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylis sp.
Callilepis sp.
Wedelia sp.
Xanthium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85734

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC(O)=C(C=C4)OC)=C1

$$$$
C16H15NO4
  cdxl220001092517452D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   -0.3575    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
  5 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Dihydroavenanthramide D

>  <Product number>
85735

>  <CAS number>
697235-49-7

>  <Molecular formula>
C16H15NO4

>  <Molecular weight>
285.29

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Avena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85735

>  <SMILES>
C[C@@H](CCC(C(C)C)=C)[C@]1([H])CC[C@]([C@@]1(C)CC2)(C)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@@H](O)CC4

$$$$
C20H26O4
  cdxl220001092517452D

 24 25  0  0  1  0  0  0  0  0999 V2000
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 14 19  1  0        0
  2 20  1  0        0
M  END
>  <Reference Substance (en)>
meso-Dihydroguaiaretic acid

>  <Product number>
85736

>  <CAS number>
66322-34-7

>  <Molecular formula>
C20H26O4

>  <Molecular weight>
330.42

>  <Class>
Phenylpropanes

>  <Occurrence>
Guaiacum sp.
Kadsura sp.
Larrea sp.
Machilus sp.
Myristica sp.
Saururus sp.
Schisandra sp.
Styrax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85736

>  <SMILES>
C=C1[C@]([C@@]2([C@]3([H])[C@@](O)(OC2)[C@@H]1O)[C@@](O4)([H])C[C@@]([C@]3(C)[C@@H]5O)([H])C(C)=CC5=O)(O)[C@@H](O)C4=O

$$$$
C22H20O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Diosmetin 7-glucuronide

>  <Product number>
85737

>  <CAS number>
35110-20-4

>  <Molecular formula>
C22H20O12

>  <Molecular weight>
476.39

>  <Synonyms>
3',5,7-Trihydroxy 4'-methoxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Chrysanthemum sp.
Dracocephalum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85737

>  <SMILES>
C[C@]12[C@]3(C)CC[C@@]4([H])C(C)(C)[C@@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]1([H])[C@@H](C(CCC=C(C)C)=C)C
C2

$$$$
C31H52O
  cdxl220001092517452D

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  2 34  1  1        0
M  END
>  <Reference Substance (en)>
Euphorbol

>  <Product number>
85738

>  <CAS number>
566-14-3

>  <Molecular formula>
C31H52O

>  <Molecular weight>
440.74

>  <Synonyms>
Euphorbadienol; 24-Methyltirucalla 8,24-dien 3beta-ol

>  <Class>
Isoprenoids

>  <Occurrence>
Elaeophorbia sp.
Euphorbia sp.
Synadenium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85738

>  <SMILES>
CS(CCCCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS([O-])(=O)=O)=O.[K+]

$$$$
C20H24O9
  cdxl220001092517452D

 32 36  0  0  1  0  0  0  0  0999 V2000
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  5 30  1  1        0
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M  END
>  <Reference Substance (en)>
Eurycomanone

>  <Product number>
85739

>  <CAS number>
84633-29-4

>  <Molecular formula>
C20H24O9

>  <Molecular weight>
408.40

>  <Synonyms>
Pasakbumin A

>  <Class>
Isoprenoids

>  <Occurrence>
Eurycoma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85739

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CCCCCCCCCS(C)=O)(=O)=O.[K+]

$$$$
C42H70O12
  cdxl220001092517452D

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   -0.4408   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    3.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -2.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    3.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -3.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -4.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1402    0.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -0.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    3.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691    2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  1  1        0
 17 19  1  1        0
 11 20  1  6        0
 12 21  1  1        0
  9 22  1  1        0
  5 23  1  1        0
 10 24  1  6        0
 19 25  2  0        0
  3 26  1  0        0
  3 27  1  0        0
  4 28  1  6        0
 13 29  1  1        0
 18 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 35 36  1  6        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 32 43  1  1        0
 43 44  1  0        0
 33 45  1  6        0
 38 46  1  1        0
 39 47  1  6        0
 40 48  1  1        0
 41 49  1  6        0
 49 50  1  0        0
 37 51  1  1        0
 34 52  1  1        0
 30 53  1  6        0
 19 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  2  0        0
 57 58  1  0        0
 57 59  1  0        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rk1

>  <Product number>
85740

>  <CAS number>
494753-69-4

>  <Molecular formula>
C42H70O12

>  <Molecular weight>
767.00

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85740

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CCCCCCCCCCS(C)=O)(=O)=O.[K+]

$$$$
C13H24KNO10S3
  cdxl220001092517452D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8413   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.1213    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 12 11  1  6        0
 10 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  2  0        0
 14 17  2  0        0
 12 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 12  1  0        0
 18 23  1  1        0
 19 24  1  6        0
 20 25  1  1        0
 21 26  1  6        0
 26 27  1  0        0
M  CHG  2  15  -1  28   1
M  END
>  <Reference Substance (en)>
Glucoalyssin potassium salt

>  <Product number>
85742

>  <CAS number>
499-37-6

>  <Molecular formula>
C13H24NO10S3K

>  <Molecular weight>
489.62

>  <Synonyms>
Glucoallysin potassium salt; Glucoalyssinin potassium salt; 5-Methylsulfinylpentylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Alyssum sp.
Brassica sp.
Eruca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85742

>  <SMILES>
C/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS([O-])(=O)=O.[K+]

$$$$
C17H32KNO10S3
  cdxl220001092517452D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -1.4289    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.4125   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1433   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    0.1213    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
 10  9  1  6        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 12 15  2  0        0
 10 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 10  1  0        0
 16 21  1  1        0
 17 22  1  6        0
 18 23  1  1        0
 19 24  1  6        0
 24 25  1  0        0
  1 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  2  0        0
M  CHG  2  13  -1  32   1
M  END
>  <Reference Substance (en)>
Glucoarabin potassium salt

>  <Product number>
85743

>  <CAS number>
67920-64-3

>  <Molecular formula>
C17H32NO10S3K

>  <Molecular weight>
545.73

>  <Synonyms>
Glucoaratin potassium salt; 9-Methylsulfinylnonylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85743

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CCCCCCS(C)=O)(=O)=O.[K+]

$$$$
C18H34KNO10S3
  cdxl220001092517452D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -1.0717    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0553    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.5338    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
 10  9  1  6        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 12 15  2  0        0
 10 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
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 19 20  1  0        0
 20 10  1  0        0
 16 21  1  1        0
 17 22  1  6        0
 18 23  1  1        0
 19 24  1  6        0
 24 25  1  0        0
  1 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  2  0        0
M  CHG  2  13  -1  33   1
M  END
>  <Reference Substance (en)>
Glucocamelinin potassium salt

>  <Product number>
85744

>  <CAS number>
67884-10-0

>  <Molecular formula>
C18H34NO10S3K

>  <Molecular weight>
559.76

>  <Synonyms>
10-Methylsulfinyldecylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85744

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CC2=CC(OC)=CC=C2)(=O)=O.[K+]

$$$$
C8H14KNO9S2
  cdxl220001092517452D

 21 20  0  0  1  0  0  0  0  0999 V2000
    0.5947    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9612    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    0.7401    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  2  4  1  0        0
  5  4  1  6        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  7 10  2  0        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  5  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
M  CHG  2   8  -1  21   1
M  END
>  <Reference Substance (en)>
Glucocapparin potassium salt

>  <Product number>
85745

>  <CAS number>
15592-33-3

>  <Molecular formula>
C8H14NO9S2K

>  <Molecular weight>
371.43

>  <Synonyms>
Methylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Capparis sp.
Cleome sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85745

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CC2=CC=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C=C2)(=O)=O.[K+]

$$$$
C14H26KNO10S3
  cdxl220001092517452D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -3.2150    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.5338    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  8 10  1  0        0
 11 10  1  6        0
  9 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 13 16  2  0        0
 11 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 11  1  0        0
 17 22  1  1        0
 18 23  1  6        0
 19 24  1  1        0
 20 25  1  6        0
 25 26  1  0        0
  1 27  2  0        0
  1 28  1  0        0
M  CHG  2  14  -1  29   1
M  END
>  <Reference Substance (en)>
Glucohesperin potassium salt

>  <Product number>
85746

>  <CAS number>
33049-17-1

>  <Molecular formula>
C14H26NO10S3K

>  <Molecular weight>
503.65

>  <Synonyms>
Glucoalissin potassium salt; Glucohesperalin potassium salt; 6-Methylsulfinylhexylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Hesperis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85746

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)C2=C(O)C=C(O)C=C2OC

$$$$
C15H20KNO10S2
  cdxl220001092517452D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.1034    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4525   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -0.0849    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 27 28  1  0        0
 23 27  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  2  4  1  0        0
  5  4  1  6        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  7 10  2  0        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  5  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
  1 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
M  CHG  2   8  -1  29   1
M  END
>  <Reference Substance (en)>
Glucolimnanthin potassium salt

>  <Product number>
85747

>  <CAS number>
245550-59-8

>  <Molecular formula>
C15H20NO10S2K

>  <Molecular weight>
477.55

>  <Synonyms>
m-Methoxybenzylglucosinolate potassium salt; m-Methoxyglucotropaeolin potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Lepidium sp.
Limnanthes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85747

>  <SMILES>
O=C(C=C(C1=CC=C(C=C1)OC)O2)C(C2=C3)=C(O)C=C3OC

$$$$
C20H28KNO14S2
  cdxl220001092517452D

 38 39  0  0  1  0  0  0  0  0999 V2000
   -0.9196    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    0.2081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.2233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    0.6396    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -0.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -2.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -3.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    3.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    3.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    0.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -0.1455    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  2  4  1  0        0
  5  4  1  6        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  7 10  2  0        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  5  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
  1 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 24 27  1  0        0
 28 27  1  6        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 28  1  0        0
 32 34  1  1        0
 31 35  1  6        0
 30 36  1  1        0
 29 37  1  1        0
M  CHG  2   8  -1  38   1
M  END
>  <Reference Substance (en)>
Glucomoringin potassium salt

>  <Product number>
85748

>  <CAS number>
316165-49-8

>  <Molecular formula>
C20H28NO14S2K

>  <Molecular weight>
609.66

>  <Synonyms>
4-Rhamnosyloxybenzylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Moringa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85748

>  <SMILES>
OC(C=C1)=CC=C1C2=CC(C3=C(O)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)C=C3O2)=O

$$$$
C16H14O5
  cdxl220001092517452D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  4 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  7 16  2  0        0
  2 17  1  0        0
  6 18  1  0        0
 13 19  1  0        0
M  END
>  <Reference Substance (en)>
Helichrysetin

>  <Product number>
85749

>  <CAS number>
62014-87-3

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Synonyms>
2',4,4'-Trihydroxy 6'-methoxychalcone

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Helichrysum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85749

>  <SMILES>
OC(C=C(C=CC(O1)=O)C1=C2)=C2OC

$$$$
C17H14O5
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1436   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4288    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 14 19  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
5-Hydroxy 4',7-dimethoxyflavone

>  <Product number>
85750

>  <CAS number>
5128-44-9

>  <Molecular formula>
C17H14O5

>  <Molecular weight>
298.29

>  <Synonyms>
Acacetin 7-methyl ether; Apigenin 4',7-dimethyl ether; 4',7-Dimethylapigenin; Genkwanin 4'-methyl
ether; 4'-Methoxytectochrysin; 7-Methylacacetin

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Aquilaria sp.
Artemisia sp.
Citrus sp.
Daphne sp.
Kaempferia sp.
Lonicera sp.
Rosmarinus sp.
Scutellaria sp.
Turnera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85750

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C27H30O14
  cdxl220001092517452D

 41 45  0  0  1  0  0  0  0  0999 V2000
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   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 27 28  1  0        0
 29 28  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 22 35  1  1        0
 23 36  1  6        0
 24 37  1  1        0
 33 38  1  1        0
 32 39  1  6        0
 31 40  1  1        0
 30 41  1  1        0
M  END
>  <Reference Substance (en)>
Isorhoifolin

>  <Product number>
85751

>  <CAS number>
552-57-8

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.52

>  <Synonyms>
Apigenin 7-rutinoside; 4',5,7-Trihydroxyflavone 7-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Chrysanthemum sp.
Citrus sp.
Cynara sp.
Lonicera sp.
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85751

>  <SMILES>
O=C1O[C@@]2(O3)[C@H]3[C@]4([H])[C@@]5(CC[C@@]6([H])[C@@]4(C)CCCC6(C)C)[C@H](O5)C2=C1C

$$$$
C10H8O4
  cdxl220001092517452D

 14 15  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0        0
  1 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  2 11  1  0        0
  9 12  2  0        0
M  END
>  <Reference Substance (en)>
Isoscopoletin

>  <Product number>
85752

>  <CAS number>
776-86-3

>  <Molecular formula>
C10H8O4

>  <Molecular weight>
192.17

>  <Synonyms>
Esculetin 7-methyl ether; 6-Hydroxy 7-methoxycoumarin; 7-Methoxyesculetin

>  <Class>
Phenylpropanes

>  <Occurrence>
Erigeron sp.
Euphorbia sp.
Fraxinus sp.
Mentzelia sp.
Morinda sp.
Olea sp.
Saussurea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85752

>  <SMILES>
O=C(CCC1)N2[C@@]1([H])[C@@]3([H])C[C@](C2)([H])[C@]4([H])CCCCN4C3.Cl

$$$$
C27H30O14
  cdxl220001092517452D

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   -2.8579   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17  6  1  6        0
 18  2  1  6        0
  1 19  1  0        0
  3 20  1  0        0
  7 21  2  0        0
 14 22  1  0        0
 17 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 17  1  0        0
 18 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 18  1  0        0
 26 33  1  6        0
 25 34  1  1        0
 24 35  1  6        0
 23 36  1  1        0
 28 37  1  1        0
 29 38  1  1        0
 30 39  1  6        0
 31 40  1  1        0
 33 41  1  0        0
M  END
>  <Reference Substance (en)>
Isoviolanthin

>  <Product number>
85753

>  <CAS number>
40788-84-9

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.52

>  <Synonyms>
Apigenin 6-C-rhamnoside 8-C-glucoside; 6-C-Rhamnosyl 8-C-glucosylapigenin; 6-C-Rhamnosylvitexin; 4',5,7-Trihydroxyflavone 6-C-rhamnoside 8-C-glucoside; Vitexin 6-C-rhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Dendrobium sp.
Glycyrrhiza sp.
Microcos sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85753

>  <SMILES>
CN(=NCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O1)=O

$$$$
C20H26O4
  cdxl220001092517452D

 26 31  0  0  1  0  0  0  0  0999 V2000
   -0.2134    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2134   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1991   -1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5904    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6116    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  2 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  3  2  0        0
 16 18  2  0        0
 17 19  1  0        0
  2 20  1  6        0
  1 20  1  6        0
  4 21  1  6        0
  5 21  1  6        0
  9 22  1  6        0
 10 23  1  1        0
 11 24  1  0        0
 11 25  1  0        0
  6 26  1  6        0
M  END
>  <Reference Substance (en)>
Jolkinolide B

>  <Product number>
85754

>  <CAS number>
37905-08-1

>  <Molecular formula>
C20H26O4

>  <Molecular weight>
330.42

>  <Class>
Isoprenoids

>  <Occurrence>
Euphorbia sp.
Suregada sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85754

>  <SMILES>
OC1=C(C(C=C(C2=CC(OC)=C(O)C(OC)=C2)O3)=O)C3=CC(O)=C1OC

$$$$
C15H25ClN2O
  cdxl220001092517452D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -2.2181   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5037   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0748    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4369    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    0.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7892   -0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    1.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    1.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -1.3015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  1  0        0
 11 13  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 14 18  2  0        0
  7 19  1  6        0
  5 20  1  1        0
  9 21  1  6        0
 11 22  1  6        0
M  END
>  <Reference Substance (en)>
(+)-Lupanine hydrochloride

>  <Product number>
85755

>  <CAS number>
1025-39-4

>  <Molecular formula>
C15H24N2O × HCl

>  <Molecular weight>
284.82

>  <Synonyms>
(+)-2-Oxosparteine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Caulophyllum sp.
Chamaecytisus sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Sophora sp.
Spartium sp.
Thermopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85755

>  <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](S/C(CS(C)=O)=N/OS([O-])(=O)=O)O1.[K+]

$$$$
C13H24N2O11
  cdxl220001092517452D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -3.9296    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5006    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  2  4  2  0        0
  3  5  1  0        0
  5  6  1  0        0
  7  6  1  6        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  7  1  0        0
 11 13  1  6        0
 13 14  1  0        0
 15 14  1  1        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
 20 21  1  6        0
 19 22  1  1        0
 18 23  1  6        0
 10 24  1  1        0
  9 25  1  6        0
  8 26  1  1        0
M  END
>  <Reference Substance (en)>
Macrozamin

>  <Product number>
85756

>  <CAS number>
6327-93-1

>  <Molecular formula>
C13H24N2O11

>  <Molecular weight>
384.34

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cycas sp.
Heterosmilax sp.
Macrozamia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85756

>  <SMILES>
O=C(C[C@@](CC(C)C)(O)C(OCC1=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1)=O)OCC3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3

$$$$
C18H16O8
  cdxl220001092517452D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   -1.4329   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4327   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -2.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8643    1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  2 21  1  0        0
 15 23  1  0        0
 13 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
6-Methoxytricin

>  <Product number>
85757

>  <CAS number>
76015-42-4

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.31

>  <Synonyms>
4',5,7-Trihydroxy 3',5',6-trimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85757

>  <SMILES>
OC1=C(C(C)=O)C(C)=CC2=CC=CC(O)=C21

$$$$
C9H16KNO10S3
  cdxl220001092517452D

 24 23  0  0  1  0  0  0  0  0999 V2000
    0.4097   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5530   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3170   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    0.8125    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  6        0
  7  8  1  0        0
  3  9  1  1        0
  2 10  1  6        0
  1 11  1  1        0
  6 12  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 17 19  2  0        0
 17 20  2  0        0
 14 21  1  0        0
 21 22  2  0        0
 21 23  1  0        0
M  CHG  2  18  -1  24   1
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  1  14
M  SMT   1 11
M  SDI   1  4   -0.4153    1.4437   -0.4153    1.8562
M  SDI   1  4    1.2347    1.8562    1.2347    1.4437
M  END
>  <Reference Substance (en)>
11-Methylsulfinylundecylglucosinolate potassium salt

>  <Product number>
85758

>  <CAS number>
186037-18-3

>  <Molecular formula>
C19H36NO10S3K

>  <Molecular weight>
573.78

>  <Class>
Glucosinolates

>  <Occurrence>
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85758

>  <SMILES>
O=C(C1=CO[C@@H](O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](C=C)[C@@H]1CC(OCCC3=CC(O)=C(O)C=C3)=O)OC

$$$$
C34H46O17
  cdxl220001092517452D

 51 54  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  1  5  1  0        0
  3  6  2  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  7 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  1  0        0
  7 15  1  6        0
  9 16  1  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
  5 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27  5  1  0        0
 20 28  1  0        0
 25 29  1  0        0
 30 29  1  6        0
 31 28  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 30 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 30  1  0        0
 37 42  1  1        0
 38 43  1  6        0
 39 44  1  1        0
 40 45  1  6        0
 35 46  1  6        0
 46 47  1  0        0
 34 48  1  1        0
 33 49  1  6        0
 32 50  1  1        0
 45 51  1  0        0
M  END
>  <Reference Substance (en)>
Militarine

>  <Product number>
85759

>  <CAS number>
58139-23-4

>  <Molecular formula>
C34H46O17

>  <Molecular weight>
726.72

>  <Class>
Organic acids & Esters

>  <Occurrence>
Bletilla sp.
Coeloglossum sp.
Cremastra sp.
Gymnadenia sp.
Orchis sp.
Pleione sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85759

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C4=CC=CC=C4)C1

$$$$
C13H12O3
  cdxl220001092517452D

 16 17  0  0  0  0  0  0  0  0999 V2000
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   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
  6 12  1  0        0
  9 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
  8 16  1  0        0
M  END
>  <Reference Substance (en)>
Nepodin

>  <Product number>
85760

>  <CAS number>
3785-24-8

>  <Molecular formula>
C13H12O3

>  <Molecular weight>
216.23

>  <Synonyms>
Dianellidin; Musizine

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85760

>  <SMILES>
OC1=CC(OC)=CC(/C=C/C2=CC=C(O)C=C2)=C1

$$$$
C25H32O13
  cdxl220001092517452D

 39 41  0  0  1  0  0  0  0  0999 V2000
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   -1.7862    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0        0
  8 38  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  5  7  1  1        0
  6  8  1  0        0
  8  9  2  0        0
  3 10  1  6        0
  4 11  1  1        0
 11 12  2  0        0
  7 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 10 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 25 30  1  1        0
 26 31  1  6        0
 27 32  1  1        0
 28 33  1  6        0
 33 34  1  0        0
 20 35  1  0        0
 21 36  1  0        0
 24 37  1  1        0
M  END
>  <Reference Substance (en)>
Oleuroside

>  <Product number>
85762

>  <CAS number>
116383-31-4

>  <Molecular formula>
C25H32O13

>  <Molecular weight>
540.51

>  <Class>
Isoprenoids

>  <Occurrence>
Cyperus sp.
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85762

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(C=C2)OC)O3)=O)C3=C1OC

$$$$
C21H22O9
  cdxl220001092517452D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -0.7185    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    1.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -2.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  7 17  2  0        0
  3 19  1  0        0
  1 18  1  0        0
 20 18  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 22 27  1  6        0
 23 28  1  1        0
 24 29  1  6        0
 29 30  1  0        0
M  END
>  <Reference Substance (en)>
Pinocembroside

>  <Product number>
85763

>  <CAS number>
75829-43-5

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.39

>  <Synonyms>
5,7-Dihydroxyflavanone 7-glucoside; Pinocembrin 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Ficus sp.
Glycyrrhiza sp.
Penthorum sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85763

>  <SMILES>
OC1=C(O)C(O)=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C15H14O3
  cdxl220001092517452D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0        0
  3 17  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  1  0        0
 12 16  1  0        0
M  END
>  <Reference Substance (en)>
trans-Pinostilbene

>  <Product number>
85764

>  <CAS number>
42438-89-1

>  <Molecular formula>
C15H14O3

>  <Molecular weight>
242.27

>  <Synonyms>
3,4'-Dihydroxy 5-methoxy trans-stilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Pinus sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85764

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=CC(OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1O

$$$$
C17H14O7
  cdxl220001092517452D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5006    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2151    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7862    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
  6 21  1  0        0
 14 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
M  END
>  <Reference Substance (en)>
Prudomestin

>  <Product number>
85765

>  <CAS number>
3443-28-5

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Synonyms>
Herbacetin 4',8-dimethyl ether; 3,5,7-Trihydroxy 4',8-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Prunus sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85765

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]6(C1)CC[C@]7([H])[C@@](C(O[C@@H]8O[C@H](CO)[C@@H](
O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)=O)(C)CCC[C@@]7(C)[C@]6([H])CC2

$$$$
C15H10O8
  cdxl220001092517452D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 14 21  1  0        0
  2 22  1  0        0
 13 23  1  0        0
M  END
>  <Reference Substance (en)>
Quercetagetin

>  <Product number>
85766

>  <CAS number>
90-18-6

>  <Molecular formula>
C15H10O8

>  <Molecular weight>
318.24

>  <Synonyms>
3,3',4',5,6,7-Hexahydroxyflavone; 6-Hydroxyquercetin

>  <Class>
Flavonoids

>  <Occurrence>
Calendula sp.
Citrus sp.
Coronilla sp.
Tagetes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85766

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]6(C1)CC[C@]7([H])[C@@](C(O[C@@H]8O[C@H](CO)[C@@H](
O)[C@H](O)[C@H]8O[C@@]9([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O9)=O)(C)CCC[C@@]7(C)[C@]6([H])CC2

$$$$
C21H20O13
  cdxl220001092517452D

 34 37  0  0  1  0  0  0  0  0999 V2000
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
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  8  9  2  0        0
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  8 20  1  0        0
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  2 23  1  0        0
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 27 33  1  1        0
 26 34  1  6        0
M  END
>  <Reference Substance (en)>
Quercetagitrin

>  <Product number>
85767

>  <CAS number>
548-75-4

>  <Molecular formula>
C21H20O13

>  <Molecular weight>
480.38

>  <Synonyms>
3,3',4',5,6,7-Hexahydroxyflavone 7-glucoside; 6-Hydroxyquercetin 7-glucoside; Quercetagetin 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Calendula sp.
Chryasanthemum sp.
Coreopsis sp.
Eupatorium sp.
Helichrysum sp.
Inula sp.
Rudbeckia sp.
Tagetes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85767

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@]([C@H](C=C)[C@@H]2CC(O)=O)([H])OC=C2C(O)=O

$$$$
C50H80O28
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rebaudioside I

>  <Product number>
85768

>  <CAS number>
1220616-34-1

>  <Molecular formula>
C50H80O28

>  <Molecular weight>
1129.15

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85768

>  <SMILES>
O=C(O1)C=C(C=C2)C31[C@]4([H])N([C@@]2([H])C3)CCCC4

$$$$
C50H80O27
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rebaudioside J

>  <Product number>
85769

>  <CAS number>
1313049-59-0

>  <Molecular formula>
C50H80O27

>  <Molecular weight>
1113.15

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85769

>  <SMILES>
OC1=C2C([C@@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O)=C5C4=O)([H])C(C=CC=C6O)=C6C2=O)=CC(C(O)=O)=C1

$$$$
C16H22O11
  cdxl220001092517452D

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  2  7  1  0        0
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M  END
>  <Reference Substance (en)>
Secologanoside

>  <Product number>
85770

>  <CAS number>
59472-23-0

>  <Molecular formula>
C16H22O11

>  <Molecular weight>
390.34

>  <Class>
Isoprenoids

>  <Occurrence>
Gentiana sp.
Ligustrum sp.
Lonicera sp.
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85770

>  <SMILES>
OC1=C2C([C@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O)=C5C4=O)([H])C(C=CC=C6O)=C6C2=O)=CC(C(O)=O)=C1

$$$$
C13H15NO2
  cdxl220001092517452D

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  1  2  1  0        0
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  5  6  1  0        0
  6  1  1  0        0
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M  END
>  <Reference Substance (en)>
Securinine

>  <Product number>
85771

>  <CAS number>
5610-40-2

>  <Molecular formula>
C13H15NO2

>  <Molecular weight>
217.26

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Flueggea sp.
Securinega sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85771

>  <SMILES>
C[C@]12C(C[C@@H](O)CC2)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])C[C@@]5([H])[C@]4([H])[C@H](C)[C@]6([H])N5C[C@@H](C)CC6

$$$$
C30H18O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sennidin A

>  <Product number>
85772

>  <CAS number>
641-12-3

>  <Molecular formula>
C30H18O10

>  <Molecular weight>
538.46

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85772

>  <SMILES>
C[C@]12C(C=CCC2)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])C[C@@]5([H])[C@]4([H])[C@H](C)[C@]6([H])N5C[C@@H](C)CC6

$$$$
C30H18O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Sennidin B

>  <Product number>
85773

>  <CAS number>
517-44-2

>  <Molecular formula>
C30H18O10

>  <Molecular weight>
538.46

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85773

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC=C3[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@@H](/C=C/[C@@H](CC)C(C)C)C)[H])([H])C1

$$$$
C27H43NO
  cdxl220001092517452D

 35 40  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Solanidine

>  <Product number>
85774

>  <CAS number>
80-78-4

>  <Molecular formula>
C27H43NO

>  <Molecular weight>
397.64

>  <Synonyms>
Solatubine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85774

>  <SMILES>
OC1=C2C(OC(C(O)=CC=C3O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C2=O)=CC(OC)=C1

$$$$
C27H41N
  cdxl220001092517452D

 34 39  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Solanthrene

>  <Product number>
85775

>  <CAS number>
26516-51-8

>  <Molecular formula>
C27H41N

>  <Molecular weight>
379.62

>  <Synonyms>
Solanidiene

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85775

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(C(O)=C2)OC)O3)=O)C3=C1

$$$$
C29H48O
  cdxl220001092517452D

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    3.3502    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4341    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
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  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  2  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
  6 18  1  6        0
  5 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
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 26 27  2  0        0
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 29 32  1  0        0
 29 33  1  0        0
 13 34  1  1        0
M  END
>  <Reference Substance (en)>
alpha-Spinasterol

>  <Product number>
85776

>  <CAS number>
481-18-5

>  <Molecular formula>
C29H48O

>  <Molecular weight>
412.69

>  <Synonyms>
Bessisterol; Hitodesterol; 5alpha-Stigmasta 7,22-dien 3beta-ol

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.
Amaranthus sp.
Anagallis sp.
Ardisia sp.
Argania sp.
Aster sp.
Baccharis sp.
Bupleurum sp.
Chenopodium sp.
Citrullus sp.
Codonopsis sp.
Conyza sp.
Costus sp.
Cucumis sp.
Cucurbita sp.
Gyp
sophila sp.
Hedera sp.
Impatiens sp.
Kalimeris sp.
Madhuca sp.
Manilkara sp.
Maytenus sp.
Medicago sp.
Menyanthes sp.
Mimusops sp.
Momordica sp.
Ononis sp.
Phytolacca sp.
Pithecellobium sp.
Platycodon
 sp.
Polygala sp.
Pueraria sp.
Spinacia sp.
Trichosanthes sp.
Vernonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85776

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(C=C2)OC)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C20H20O11
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 14 15  1  0        0
 16 15  1  6        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
  6 22  1  0        0
 10 23  2  0        0
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 20 25  1  6        0
 25 26  1  0        0
 19 27  1  1        0
 18 28  1  6        0
 17 29  1  1        0
M  END
>  <Reference Substance (en)>
Swertianolin

>  <Product number>
85777

>  <CAS number>
23445-00-3

>  <Molecular formula>
C20H20O11

>  <Molecular weight>
436.37

>  <Synonyms>
Bellidifolin 8-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Gentiana sp.
Gentianella sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85777

>  <SMILES>
O=C1C2=C(C=C(C=C2OC(C3=CC=C(C=C3)OC)=C1)OC)OC

$$$$
C16H12O7
  cdxl220001092517452D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    1.0724    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    0.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -2.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -2.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 14 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 15 21  1  0        0
M  END
>  <Reference Substance (en)>
Tamarixetin

>  <Product number>
85778

>  <CAS number>
603-61-2

>  <Molecular formula>
C16H12O7

>  <Molecular weight>
316.26

>  <Synonyms>
4'-Methylquercetin; Quercetin 4'-methyl ether; Tamaraxetin; 3,3',5,7-Tetrahydroxy 4'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achyrocline sp.
Blumea sp.
Hippophae sp.
Laggera sp.
Tamarix sp.
Vanillosmopsis sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85778

>  <SMILES>
O[C@H]1[C@@H](O)C[C@@]2(C)[C@@](C(C=C3[C@]2([H])[C@H](O)C[C@@]4(C)[C@]3(CC[C@]4([H])[C@@]([C@H](O)CCC(O)(C)C)(C)O)O)=O)([H])C1

$$$$
C22H22O10
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
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 14 31  1  0        0
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  2  3  1  0        0
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  4  1  1  0        0
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 12 13  1  0        0
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 15 16  2  0        0
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  9 11  1  0        0
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  7 19  2  0        0
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 29 30  1  0        0
M  END
>  <Reference Substance (en)>
Tilianin

>  <Product number>
85779

>  <CAS number>
4291-60-5

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.40

>  <Synonyms>
Acacetin 7-glucoside; Astroside; 5,7-Dihydroxy 4'-methoxyflavone 7-glucoside; Moldavoside

>  <Class>
Flavonoids

>  <Occurrence>
Agastache sp.
Dendranthema sp.
Dracocephalum sp.
Paeonia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85779

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5

$$$$
C18H16O5
  cdxl220001092517452D

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  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
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 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
4',5,7-Trimethoxyflavone

>  <Product number>
85780

>  <CAS number>
5631-70-9

>  <Molecular formula>
C18H16O5

>  <Molecular weight>
312.32

>  <Synonyms>
4',5,7-Apigenin trimethyl ether; 4',5,7-Trimethylapigenin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Kaempferia sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85780

>  <SMILES>
OC1=C(N2[C@]([C@]3([H])[C@](OCC=C4CN5C)([H])CC2=O)([H])[C@@]6(CC5)C(C[C@]34[H])=O)C6=CC=C1

$$$$
C27H44O8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Turkesterone

>  <Product number>
85781

>  <CAS number>
41451-87-0

>  <Molecular formula>
C27H44O8

>  <Molecular weight>
496.63

>  <Class>
Isoprenoids

>  <Occurrence>
Ajuga sp.
Rhaponticum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85781

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](C(O)=O)[C@@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@]([C@@H](OC(C[C@@H](O)C)=O)C(O)=O)([H])OC(/C=C/C3=CC(O)=C(O)C=C3)=O

$$$$
C27H30O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Violanthin

>  <Product number>
85782

>  <CAS number>
40581-17-7

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.52

>  <Synonyms>
Apigenin 6-C-glucoside 8-C-rhamnoside; 6-C-Glucosyl 8-C-rhamnosylapigenin; Isovitexin 8-C-rhamnoside; 8-C-Rhamnosylisovitexin; 4',5,7-Trihydroxyflavone 6-C-glucoside 8-C-rhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Dendrobium sp.
Glycyrrhiza sp.
Microcos sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85782

>  <SMILES>
C[C@]12C[C@@H](O)[C@H](O)C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])[C@](C)(O)[C@H](C)CC5)[C@@]3(C)CC[C@]45C(O)=O

$$$$
C22H24N2O4
  cdxl220001092517452D

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  4  5  1  0        0
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  6  1  1  0        0
  6  7  1  0        0
  5  8  1  0        0
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  4 10  1  0        0
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 10 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 14 18  2  0        0
  9 19  1  6        0
 15 20  2  0        0
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 12 22  1  0        0
 12 23  1  1        0
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M  END
>  <Reference Substance (en)>
Vomicine

>  <Product number>
85783

>  <CAS number>
125-15-5

>  <Molecular formula>
C22H24N2O4

>  <Molecular weight>
380.44

>  <Synonyms>
Strychnicine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Strychnos sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85783

>  <SMILES>
O=C1C2=CC=CC=C2OC(C3=CC=C(O)C(O)=C3)=C1

$$$$
C37H34O19
  cdxl220001092517452D

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   -4.6441   -4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5006   -2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3572   -4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -3.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 52 53  2  0        0
 52 54  1  0        0
  5 52  1  6        0
 55 56  2  0        0
 55 57  1  0        0
  4 55  1  0        0
  1  2  1  0        0
  1  3  1  0        0
  1  4  1  0        0
  2  5  1  0        0
  2  6  1  6        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  9 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  3 18  1  0        0
 18 19  1  0        0
 18 20  2  0        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 24 28  1  0        0
 25 29  1  0        0
  4 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 33 35  1  6        0
  6 36  1  0        0
 31 37  2  0        0
 16 38  1  0        0
 15 39  1  0        0
 36 40  1  0        0
 36 41  2  0        0
 40 42  2  0        0
 42 43  1  0        0
 43 44  2  0        0
 44 45  1  0        0
 45 46  2  0        0
 46 47  1  0        0
 47 48  2  0        0
 48 43  1  0        0
 46 49  1  0        0
 45 50  1  0        0
  1 51  1  6        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  52  53  54
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3    0.0000    0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  55  56  57
M  SBL   2  1   6
M  SMT   2 COOH
M  SBV   2   6   -0.7145    0.4125
M  END
>  <Reference Substance (en)>
Leontopodic acid A

>  <Product number>
85832

>  <CAS number>
853997-31-6

>  <Molecular formula>
C37H34O19

>  <Molecular weight>
782.65

>  <Synonyms>
Edelweiss acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Gnaphalium sp.
Leontopodium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85832

>  <SMILES>
O=C1C2=CC=CC=C2OC(C3=CC(O)=CC=C3)=C1

$$$$
C30H48O5
  cdxl220001092517452D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -2.8520   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4106   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0118   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4301   -2.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -1.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -0.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -0.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
 18 36  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
  6 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
  2 29  1  1        0
 14 30  1  6        0
  9 31  1  6        0
 21 32  1  6        0
 22 33  1  1        0
  1 34  1  6        0
 22 35  1  6        0
M  END
>  <Reference Substance (en)>
Tormentic acid

>  <Product number>
85836

>  <CAS number>
13850-16-3

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.70

>  <Synonyms>
2alpha,19alpha-Dihydroxyursolic acid; Tormentolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Callicarpa sp.
Crategus sp.
Eriobotrya sp.
Ligustrum sp.
Perilla sp.
Potentilla sp.
Rosa sp.
Rubus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85836

>  <SMILES>
CCCCCC1=C(C(O)=O)C(O)=C([C@H]2[C@H](C(C)=C)CCC(C)=C2)C(O)=C1

$$$$
C15H10O4
  cdxl220001092517452D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.8611   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
 15 19  1  0        0
M  END
>  <Reference Substance (en)>
3',4'-Dihydroxyflavone

>  <Product number>
85837

>  <CAS number>
4143-64-0

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Class>
Flavonoids

>  <Occurrence>
Gossypium sp.
Ononis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85837

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=C3)=C1

$$$$
C15H10O3
  cdxl220001092517452D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 13 18  1  0        0
M  END
>  <Reference Substance (en)>
3'-Hydroxyflavone

>  <Product number>
85838

>  <CAS number>
70460-18-3

>  <Molecular formula>
C15H10O3

>  <Molecular weight>
238.24

>  <Class>
Flavonoids

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85838

>  <SMILES>
O[C@@H]([C@H](O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@]3([H])[C@H](O)[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](C)O3)[C@@H](CO)O[C@H]2OC([C@]5(C)CCC[C@]6(C
)[C@]5([H])CC[C@]7(C8)[C@@]6([H])CC[C@](C8=C)(O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]%10([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O[C@]%11([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)C7)=O

$$$$
C22H30O4
  cdxl220001092517452D

 26 27  0  0  1  0  0  0  0  0999 V2000
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  7  8  1  0        0
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 11 12  2  0        0
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  2 13  1  0        0
 13 14  1  0        0
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 16 17  1  0        0
  6 18  1  0        0
  4 19  1  0        0
 11 20  1  0        0
 21 22  1  0        0
 22 23  2  0        0
  8 22  1  1        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Cannabidiolic acid

>  <Product number>
85839

>  <CAS number>
1244-58-2

>  <Molecular formula>
C22H30O4

>  <Molecular weight>
358.47

>  <Synonyms>
CBDA

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85839

>  <SMILES>
[H][C@@]12[C@H](OC(C)=O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@@H](O)C)=O.Cl

$$$$
C21H20O11
  cdxl220001092517452D

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    3.2192    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8024    2.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6480   -0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
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  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
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 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
  3 20  1  0        0
 13 21  1  0        0
 22 21  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 28 29  1  0        0
 25 30  1  1        0
 24 31  1  6        0
 23 32  1  1        0
M  END
>  <Reference Substance (en)>
Luteolin 3'-glucoside

>  <Product number>
85840

>  <CAS number>
5154-41-6

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Dracocephaloside; 3',4',5,7-Tetrahydroxyflavone 3'-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Apium sp.
Callicarpa sp.
Leontopodium sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85840

>  <SMILES>
CC(C)=CCC[C@]1(C)C=CC2=C(O)C(C(C([C@]34[C@@]5(C/C=C(C)\C(O)=O)OC(C)(C)[C@]3([H])C6)=C[C@@]6([H])C5=O)=O)=C(O4)C(CC=C(C)C)=C2O1

$$$$
C62H100O37
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Rebaudioside O

>  <Product number>
85843

>  <CAS number>
1220616-48-7

>  <Molecular formula>
C62H100O37

>  <Molecular weight>
1437.44

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85843

>  <SMILES>
CC(C[C@@]1([H])C2=CC[C@@]3([H])[C@](CC[C@]4([H])[C@]3(C)CC[C@H](O[C@]5([H])OC[C@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@H](O)[C@H]5O[C@@]7([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O7)C4(C)
C)(C)[C@]2(C)CC8)(C)CC[C@@]18C(O)=O

$$$$
C17H28ClNO6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
7-Acetyllycopsamine hydrochloride

>  <Product number>
85874

>  <CAS number>
73544-48-6

>  <Molecular formula>
C17H27NO6 × HCl

>  <Molecular weight>
377.86

>  <Synonyms>
Lycopsamine 1-acetate hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Anchusa sp.
Borago sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85874

>  <SMILES>
CN1CCC=C(C1)C(O)=O.Cl

$$$$
C38H44O8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
R-Gambogic acid

>  <Product number>
85875

>  <CAS number>
2752-65-0

>  <Molecular formula>
C38H44O8

>  <Molecular weight>
628.76

>  <Synonyms>
beta-Guttiferin

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85875

>  <SMILES>
O=C(C1=CCCNC1)O.Cl

$$$$
C47H76O16
  cdxl220001092517452D

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    2.2351    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    3.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    0.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    2.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    4.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    3.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    1.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    0.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   -1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -2.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -4.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 67 68  2  0        0
 67 69  1  0        0
  6 67  1  6        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  2  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
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 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 20 23  1  6        0
  1 24  1  0        0
  1 25  1  0        0
  5 26  1  6        0
 10 27  1  1        0
 14 28  1  6        0
 13 29  1  1        0
 17 30  1  6        0
 18 31  1  1        0
 19 32  1  0        0
 19 33  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 23 34  1  0        0
 39 40  1  6        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 41  1  0        0
 37 47  1  1        0
 34 48  1  6        0
 41 49  1  1        0
 38 50  1  1        0
 42 51  1  1        0
 43 52  1  1        0
 45 53  1  1        0
 44 54  1  6        0
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 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 55  1  0        0
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 61 62  1  0        0
 58 63  1  1        0
 57 64  1  6        0
 56 65  1  1        0
 55 66  1  1        0
M  END
>  <Reference Substance (en)>
Hederacolchiside A1

>  <Product number>
85876

>  <CAS number>
106577-39-3

>  <Molecular formula>
C47H76O16

>  <Molecular weight>
897.10

>  <Synonyms>
Raddeanin R13; Raddeanoside R13

>  <Class>
Isoprenoids

>  <Occurrence>
Anemone sp.
Hedera sp.
Pulsatilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85876

>  <SMILES>
O=C(C1=CCCNC1)OC.Cl

$$$$
C7H12ClNO2
  cdxl220001092517452D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.0712   -0.5645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0        0
  9 11  1  0        0
  2  9  1  0        0
  2  3  2  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  6  8  1  0        0
M  END
>  <Reference Substance (en)>
Arecaidine hydrochloride

>  <Product number>
85878

>  <CAS number>
6018-28-6

>  <Molecular formula>
C7H11NO2 × HCl

>  <Molecular weight>
177.63

>  <Synonyms>
N-Methylguvacine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Areca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85878

>  <SMILES>
OC(C=C1)=C(O)C=C1[C@@H](O2)[C@H](O)CC3=C2C4=C(C=C3O)OC(C[C@@H]4C5=CC=C(O)C(O)=C5)=O

$$$$
C6H10ClNO2
  cdxl220001092517452D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.6424   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.5645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0        0
  7  9  1  0        0
  1  7  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
M  END
>  <Reference Substance (en)>
Guvacine hydrochloride

>  <Product number>
85879

>  <CAS number>
6027-91-4

>  <Molecular formula>
C6H9NO2 × HCl

>  <Molecular weight>
163.60

>  <Synonyms>
1,2,5,6-Tetrahydronicotinic acid hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Areca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85879

>  <SMILES>
OC(C=C1)=C(O)C=C1[C@@H](O2)[C@H](O)CC3=C2C4=C(C=C3O)OC(C[C@H]4C5=CC=C(O)C(O)=C5)=O

$$$$
C7H12ClNO2
  cdxl220001092517452D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.6423   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -0.5647    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0        0
  7  9  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  1  7  1  0        0
  7  8  2  0        0
M  END
>  <Reference Substance (en)>
Guvacoline hydrochloride

>  <Product number>
85880

>  <CAS number>
6197-39-3

>  <Molecular formula>
C7H11NO2 × HCl

>  <Molecular weight>
177.63

>  <Synonyms>
Guvacine methyl ester hydrochloride; Norarecoline hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Areca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85880

>  <SMILES>
OC(C=C1CCN[C@@](C[C@H]2C[C@@]3([H])C4=CC(OC)=C(C=C4CCN3C[C@@H]2CC)OC)([H])C1=C5)=C5OC

$$$$
C24H20O9
  cdxl220001092517452D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  6        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  4 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  5  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 19 21  1  6        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 24 27  1  0        0
 23 28  1  0        0
 10 29  1  0        0
 11 30  1  0        0
  2 31  2  0        0
 14 32  1  0        0
 18 33  1  6        0
M  END
>  <Reference Substance (en)>
Cinchonain Ia

>  <Product number>
85881

>  <CAS number>
85081-24-9

>  <Molecular formula>
C24H20O9

>  <Molecular weight>
452.41

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.
Eriobotrya sp.
Polygonum sp.
Rhizophora sp.
Smilax sp.
Trichilia sp.
Uncaria sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85881

>  <SMILES>
OC1=C(C/C=C(C)/CCC=C(C)C)C(O)=C(C(C=C(C2=CC=C(O)C(OC)=C2)O3)=O)C3=C1

$$$$
C24H20O9
  cdxl220001092517452D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  4 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  5  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 19 21  1  6        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 24 27  1  0        0
 23 28  1  0        0
 10 29  1  0        0
 11 30  1  0        0
  2 31  2  0        0
 14 32  1  0        0
 18 33  1  6        0
M  END
>  <Reference Substance (en)>
Cinchonain Ib

>  <Product number>
85882

>  <CAS number>
85022-69-1

>  <Molecular formula>
C24H20O9

>  <Molecular weight>
452.41

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.
Eriobotrya sp.
Polygonum sp.
Rhizophora sp.
Smilax sp.
Trichilia sp.
Uncaria sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85882

>  <SMILES>
OC1=C([C@H]2[C@H](C(C)=C)CCC(C)=C2)C(O)=CC(CCC)=C1

$$$$
C28H38N2O4
  cdxl220001092517452D

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  8  9  1  0        0
  7 11  1  0        0
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 23 29  1  1        0
 29 10  1  0        0
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M  END
>  <Reference Substance (en)>
Cephaeline dihydrochloride

>  <Product number>
85887

>  <CAS number>
5853-29-2

>  <Molecular formula>
C28H38N2O4 × 2 HCl

>  <Molecular weight>
539.53

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cephaelis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85887

>  <SMILES>
CCCCCC1=CC(O)=C(C/C=C(C)/CCC=C(C)C)C(O)=C1

$$$$
C26H28O6
  cdxl220001092517452D

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 31 32  1  0        0
 28 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  1  8  1  0        0
  3  9  1  0        0
  7 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 11 13  1  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
  4 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
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 22  5  1  0        0
 19 23  2  0        0
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 24 25  2  0        0
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 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 27 30  1  0        0
M  END
>  <Reference Substance (en)>
Cannflavin A

>  <Product number>
85954

>  <CAS number>
76735-57-4

>  <Molecular formula>
C26H28O6

>  <Molecular weight>
436.50

>  <Synonyms>
Cannaflavin A; Canniflavone 2

>  <Class>
Flavonoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85954

>  <SMILES>
CCCCCC1=C(C(O)=O)C(O)=C(C/C=C(C)/CCC=C(C)C)C(O)=C1

$$$$
C19H26O2
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
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    2.5668    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  2  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12  5  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 13 18  1  1        0
 18 19  1  0        0
 18 20  2  0        0
 16 21  1  0        0
M  END
>  <Reference Substance (en)>
Cannabidivarin

>  <Product number>
85955

>  <CAS number>
24274-48-4

>  <Molecular formula>
C19H26O2

>  <Molecular weight>
286.41

>  <Synonyms>
Cannabidivarol; CBDV

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85955

>  <SMILES>
C[C@@](C(OCC([C@]12[H])=CCN2CC[C@@]1([H])OC3=O)=O)(C(C/C3=C\C)=C)O

$$$$
C21H32O2
  cdxl220001092517452D

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   -4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  2 12  1  0        0
  1 13  1  0        0
  3 14  1  0        0
 12 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 21 23  1  0        0
M  END
>  <Reference Substance (en)>
Cannabigerol

>  <Product number>
85956

>  <CAS number>
25654-31-3

>  <Molecular formula>
C21H32O2

>  <Molecular weight>
316.48

>  <Synonyms>
CBG

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85956

>  <SMILES>
C[C@@](C(OCC([C@]12[H])=CC[N+]2([O-])CC[C@@]1([H])OC3=O)=O)(C(C/C3=C\C)=C)O

$$$$
C22H32O4
  cdxl220001092517452D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  1  0        0
  6 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  2 12  1  0        0
  1 13  1  0        0
  3 14  1  0        0
 12 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 21 23  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3    0.0000   -0.8250
M  END
>  <Reference Substance (en)>
Cannabigerolic acid

>  <Product number>
85958

>  <CAS number>
25555-57-1

>  <Molecular formula>
C22H32O4

>  <Molecular weight>
360.49

>  <Synonyms>
CBGA

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85958

>  <SMILES>
OCC1=C[C@]23C[C@@]1([H])CC[C@@]2([H])[C@@](CCC4=C5C=CO4)(C)[C@]5([H])CC3

$$$$
C18H23NO5
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -0.9283   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    1.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    0.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0        0
  7  2  1  1        0
  7  3  1  6        0
 20 10  1  0        0
 14  4  2  0        0
 11  5  2  0        0
  8  6  2  0        0
  7 11  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  1  0        0
 12 11  1  0        0
 13 12  1  0        0
 14 13  1  0        0
 15 14  1  0        0
 21 15  1  0        0
 21 16  1  6        0
 25 17  1  6        0
 18 24  1  0        0
 19 18  1  0        0
 20 19  2  0        0
 25 20  1  0        0
 21 25  1  0        0
 22 21  1  0        0
 23 22  1  0        0
 24 23  1  0        0
 25 24  1  0        0
  1 26  1  0        0
M  END
>  <Reference Substance (en)>
Spartioidine

>  <Product number>
86055

>  <CAS number>
520-59-2

>  <Molecular formula>
C18H23NO5

>  <Molecular weight>
333.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Adenostyles sp.
Gynura sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/spartioidine-86055

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)C(O)=C3)=C1

$$$$
C18H23NO6
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -1.2120   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    1.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9988   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6633    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.1082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5868    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    0.1082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0        0
  7  2  1  1        0
  7  3  1  6        0
 20 10  1  0        0
 14  4  2  0        0
 11  5  2  0        0
  8  6  2  0        0
  7 11  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  1  0        0
 12 11  1  0        0
 13 12  1  0        0
 14 13  1  0        0
 15 14  1  0        0
 21 15  1  0        0
 21 16  1  6        0
 25 17  1  6        0
 18 24  1  0        0
 19 18  1  0        0
 20 19  2  0        0
 25 20  1  0        0
 21 25  1  0        0
 22 21  1  0        0
 23 22  1  0        0
 24 23  1  0        0
 25 24  1  0        0
 24 26  1  0        0
  1 27  1  0        0
M  CHG  2  24   1  26  -1
M  END
>  <Reference Substance (en)>
Spartioidine N-oxide

>  <Product number>
86056

>  <CAS number>
121123-61-3

>  <Molecular formula>
C18H23NO6

>  <Molecular weight>
349.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Adenostyles sp.
Gynura sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/spartioidine-n-oxide-86056

>  <SMILES>
O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(COC([C@]3(O)C=CCCC3=O)=O)C=CC=C2)CO)O)O

$$$$
C20H26O2
  cdxl220001092517452D

 25 29  0  0  1  0  0  0  0  0999 V2000
   -1.7291    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4070   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    1.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    1.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
  2 15  1  0        0
  6 16  1  6        0
 15 16  2  0        0
 15 17  1  0        0
 17 18  1  0        0
  2 19  1  1        0
  5 20  1  6        0
  9 21  1  1        0
 10 22  1  6        0
 14 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 13  1  0        0
M  END
>  <Reference Substance (en)>
Dehydrocafestol

>  <Product number>
86057

>  <CAS number>
155913-59-0

>  <Molecular formula>
C20H26O2

>  <Molecular weight>
298.42

>  <Class>
Isoprenoids

>  <Occurrence>
Coffea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86057

>  <SMILES>
O[C@H]1[C@@H]([C@H](O[C@@H](OC2=C(COC([C@]3(O)C=CCCC3=O)=O)C=CC=C2)[C@@H]1OC(C4=CC=CC=C4)=O)CO)O

$$$$
C21H20O11
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -3.9954   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2810    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0        0
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  4  1  1  0        0
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  8  9  2  0        0
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 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
 29 20  1  6        0
 28 21  1  1        0
 27 22  1  6        0
 24 23  1  0        0
 26 24  1  1        0
 25 30  1  0        0
 26 25  1  0        0
 27 26  1  0        0
 28 27  1  0        0
 29 28  1  0        0
 30 29  1  0        0
 14 31  1  0        0
 30 31  1  1        0
 15 32  1  0        0
M  END
>  <Reference Substance (en)>
Luteolin 4'-glucoside

>  <Product number>
86063

>  <CAS number>
6920-38-3

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Juncein; 3',4',5,7-Tetrahydroxyflavone 4'-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Antennaria sp.
Callicarpa sp.
Cynara sp.
Inula sp.
Leontopodium sp.
Olea sp.
Spartium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86063

>  <SMILES>
CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2C=C(C)C=C3)=C1

$$$$
C20H24O10
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
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    3.2239   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0        0
  7  5  1  1        0
  6 11  1  0        0
  7  6  1  0        0
  8  7  1  0        0
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 10  9  1  0        0
 11 10  1  0        0
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 21 29  1  6        0
 17 30  1  0        0
 11 30  1  1        0
M  END
>  <Reference Substance (en)>
Salicortin

>  <Product number>
86064

>  <CAS number>
1887055-63-1

>  <Molecular formula>
C20H24O10

>  <Molecular weight>
424.40

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Populus sp.
Salix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86064

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@@H](O)C)=O)=CC2)N2CC[C@@H]1O

$$$$
C27H28O11
  cdxl220001092517452D

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  9  2  1  1        0
  8  3  1  6        0
  5  4  1  0        0
  7  5  1  1        0
  6 11  1  0        0
  7  6  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  1  0        0
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 17 30  1  0        0
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  1 31  1  0        0
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 34 35  1  0        0
 35 36  2  0        0
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 37 38  2  0        0
 38 32  1  0        0
M  END
>  <Reference Substance (en)>
Tremulacin

>  <Product number>
86065

>  <CAS number>
29836-40-6

>  <Molecular formula>
C27H28O11

>  <Molecular weight>
528.50

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Populus sp.
Salix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86065

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC=C(O)C(O)=C4)=C1O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)O5

$$$$
C21H26O2
  cdxl220001092517452D

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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  1 12  1  0        0
  3 13  1  0        0
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 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 16 22  1  0        0
 16 23  1  0        0
M  END
>  <Reference Substance (en)>
Cannabinol

>  <Product number>
86068

>  <CAS number>
521-35-7

>  <Molecular formula>
C21H26O2

>  <Molecular weight>
310.43

>  <Synonyms>
CBN

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86068

>  <SMILES>
O=C(/C=C/C1=CC(OC)=C(C(OC)=C1)OC)N2CCC=CC2=O

$$$$
C15H25NO5
  cdxl220001092517452D

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    1.5147    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  6        0
 14 22  1  1        0
M  END
>  <Reference Substance (en)>
Echinatine sulfate

>  <Product number>
86118

>  <CAS number>
480-83-1

>  <Molecular formula>
C15H25NO5 × 0.5 H2SO4

>  <Molecular weight>
348.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anchusa sp.
Cynoglossum sp.
Eupatorium sp.
Heliotropium sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86118

>  <SMILES>
O=C(NCC(C)C)/C=C/C=C/C1=CC=C(OCO2)C2=C1

$$$$
C33H40O21
  cdxl220001092517452D

 54 59  0  0  1  0  0  0  0  0999 V2000
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  1 17  1  0        0
  7 18  2  0        0
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  3 23  1  0        0
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 28 29  1  0        0
 29 22  1  0        0
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 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 24  1  0        0
 30 35  1  1        0
 32 36  1  6        0
 31 37  1  6        0
 33 38  1  6        0
 38 39  1  0        0
 40 39  1  6        0
 40 41  1  0        0
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 43 44  1  0        0
 44 45  1  0        0
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 41 46  1  1        0
 42 47  1  1        0
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 28 50  1  6        0
 26 51  1  6        0
 25 52  1  1        0
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 50 54  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 3-robinoside 7-glucoside

>  <Product number>
86134

>  <CAS number>
115794-37-1

>  <Molecular formula>
C33H40O21

>  <Molecular weight>
772.67

>  <Synonyms>
Quercetin 3-rhamnogalactoside 7-glucoside; 3,3',4',5,7-Pentahydroxyflavone 3-robinoside 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Ranunculus sp.
Vinca sp.
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86134

>  <SMILES>
OC1=CC(OC)=C(C(C[C@@H](C2=C(O)C=C(O)C=C2)O3)=O)C3=C1C[C@@H](CC=C(C)C)C(C)=C

$$$$
C17H19NO5
  cdxl220001092517452D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.5722    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8577   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8577    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5722   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 16 18  1  0        0
 15 20  1  0        0
 14 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  6 10  2  0        0
  8 11  2  0        0
 11 12  1  0        0
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 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
M  END
>  <Reference Substance (en)>
Piperlongumine

>  <Product number>
86198

>  <CAS number>
20069-09-4

>  <Molecular formula>
C27H19NO5

>  <Molecular weight>
317.34

>  <Synonyms>
Piplartine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86198

>  <SMILES>
OC1=CC(O)=C(C(C(CC=C(C)C)=C(C2=C(O)C=C(O)C=C2)O3)=O)C3=C1CC=C(C)C

$$$$
C16H19NO3
  cdxl220001092517452D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    2.5803   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2947    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8498   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
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  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  1 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  2  0        0
 15 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
M  END
>  <Reference Substance (en)>
Piperlonguminine

>  <Product number>
86199

>  <CAS number>
5950-12-9

>  <Molecular formula>
C16H19NO3

>  <Molecular weight>
273.33

>  <Synonyms>
N-Isobutylpiperamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86199

>  <SMILES>
OC1=CC(O)=C(C(C(CC=C(C)C)=C(C2=CC=C(O)C=C2O)O3)=O)C3=C1[C@H]4C=C(C)C[C@@H](C5=CC=C(O)C=C5O)[C@@H]4C(C6=CC=C(O)C=C6O)=O

$$$$
C26H30O6
  cdxl220001092517452D

 32 34  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
(-)-Kurarinone

>  <Product number>
86205

>  <CAS number>
34981-26-5

>  <Molecular formula>
C26H30O6

>  <Molecular weight>
438.51

>  <Synonyms>
Marini

>  <Class>
Flavonoids

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86205

>  <SMILES>
OC1=CC(O)=C(C(C(CC=C(C)C)=C(C2=CC=C(O)C=C2O)O3)=O)C3=C1[C@H]4C=C(C)C[C@@H](C5=CC=C(O)C=C5O)[C@@H]4C(C6=CC=C(O)C(CC=C(C)C)=C6O)=O

$$$$
C25H26O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Mulberrin

>  <Product number>
86206

>  <CAS number>
62949-79-5

>  <Molecular formula>
C25H26O6

>  <Molecular weight>
422.47

>  <Synonyms>
Kuwanon C

>  <Class>
Flavonoids

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86206

>  <SMILES>
CC1=CC[C@@H](C2=CC=CC=C2)[C@H](C(C3=C(O)C=C(OC)C=C3O)=O)[C@@H]1CC=C(C)C

$$$$
C40H36O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Kuwanon G

>  <Product number>
86207

>  <CAS number>
75629-19-5

>  <Molecular formula>
C40H36O11

>  <Molecular weight>
692.71

>  <Synonyms>
Albanin F; Moracenin B

>  <Class>
Flavonoids

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86207

>  <SMILES>
CC(C)CNC(/C=C/C=C/CCCCC)=O

$$$$
C45H44O11
  cdxl220001092517452D

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   -3.4605    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21  4  1  6        0
 16 22  1  0        0
  8 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 25 27  1  0        0
 21 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 21  1  0        0
 29 33  1  0        0
 32 34  1  1        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 35  1  0        0
 38 41  1  0        0
 40 42  1  0        0
 34 43  2  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 48  1  0        0
 48 49  2  0        0
 49 44  1  0        0
 48 50  1  0        0
 44 51  1  0        0
 31 47  1  6        0
 39 52  1  0        0
 52 53  1  0        0
 53 54  2  0        0
 54 55  1  0        0
 54 56  1  0        0
M  END
>  <Reference Substance (en)>
Kuwanon H

>  <Product number>
86208

>  <CAS number>
76472-87-2

>  <Molecular formula>
C45H44O11

>  <Molecular weight>
760.82

>  <Synonyms>
Albanin G; Moracenin A

>  <Class>
Flavonoids

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86208

>  <SMILES>
CN(C)[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]45[C@@]3([H])CC[C@]4([H])[C@H](C)N(C)C5

$$$$
C26H30O4
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -2.6102   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2477   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8957    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    0.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    2.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 24 29  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  3 13  1  0        0
  4 14  1  6        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 19  1  0        0
 21 25  1  0        0
 25 26  2  0        0
 20 27  1  0        0
 22 28  1  0        0
  5 25  1  6        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000   -0.8250
M  END
>  <Reference Substance (en)>
Panduratin A

>  <Product number>
86209

>  <CAS number>
89837-52-5

>  <Molecular formula>
C26H30O4

>  <Molecular weight>
406.51

>  <Class>
Phenylpropanes

>  <Occurrence>
Boesenbergia sp.
Kaempferia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86209

>  <SMILES>
CC1=NC=CC2=C1NC3=CC(O)=CC=C32

$$$$
C14H25NO
  cdxl220001092517452D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.2124   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
  8 13  2  0        0
 11 14  1  0        0
  1 15  1  0        0
 15 16  1  0        0
M  END
>  <Reference Substance (en)>
Pellitorine

>  <Product number>
86245

>  <CAS number>
18836-52-7

>  <Molecular formula>
C14H25NO

>  <Molecular weight>
223.35

>  <Synonyms>
2E,4E-Decadienoic acid N-isobutylamide; N-Isobutyl 2E,4E-decadienamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Achillea sp.
Anacyclus sp.
Asarum sp.
Piper sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86245

>  <SMILES>
O=C1[C@]2(C)C=CC([C@]3(C)[C@@H](CC(OC)=O)[C@@]4(C)[C@@](O[C@@]5([H])C4=C(C)[C@H](C6=COC=C6)C5)([H])[C@@](O1)([H])[C@]32[H])=O

$$$$
C24H40N2
  cdxl220001092517452D

 30 34  0  0  1  0  0  0  0  0999 V2000
   -1.8625   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4945    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 12 20  1  1        0
  2 21  1  1        0
 21 22  1  0        0
 21 23  1  0        0
  5 24  1  1        0
 10 25  1  6        0
  9 26  1  1        0
 11 27  1  6        0
 17 28  1  6        0
 18 29  1  1        0
 19 30  1  0        0
M  END
>  <Reference Substance (en)>
Conessine

>  <Product number>
86246

>  <CAS number>
546-06-5

>  <Molecular formula>
C24H40N2

>  <Molecular weight>
356.59

>  <Synonyms>
N,18-Dihydrotrimethylconkurchine; Neriine; Roquessine; Wrightine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Holarrhena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86246

>  <SMILES>
O=C(CCCCC1=CC=C(OCO2)C2=C1)N3CCCCC3

$$$$
C12H10N2O
  cdxl220001092517452D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 13 14  1  0        0
  9  4  1  0        0
  1 15  1  0        0
M  END
>  <Reference Substance (en)>
Harmol

>  <Product number>
86247

>  <CAS number>
487-03-6

>  <Molecular formula>
C12H10N2O

>  <Molecular weight>
198.22

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Banisteriopsis sp.
Peganum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86247

>  <SMILES>
C/C=C/C=C/C(NCC(C)C)=O

$$$$
C27H30O7
  cdxl220001092517452D

 38 43  0  0  1  0  0  0  0  0999 V2000
    0.6114    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    0.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    2.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589   -1.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    2.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0        0
 34 37  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  2  1  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 13  2  0        0
  6 17  1  0        0
 10 18  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 10 20  1  1        0
  7 21  2  0        0
  4 22  1  1        0
  6 23  1  1        0
  1 24  1  1        0
  2 25  1  1        0
 12 26  1  6        0
 16 27  1  0        0
 15 28  1  6        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 28  2  0        0
  3 33  1  1        0
 33 34  1  0        0
 34 35  2  0        0
  5 36  1  6        0
M  END
>  <Reference Substance (en)>
Nimbolide

>  <Product number>
86248

>  <CAS number>
25990-37-8

>  <Molecular formula>
C27H30O7

>  <Molecular weight>
466.52

>  <Class>
Isoprenoids

>  <Occurrence>
Azadirachta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86248

>  <SMILES>
O=C1C=CC2=CC=C(OC)C(CC3OC3(C)C)=C2O1

$$$$
C17H23NO3
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.2071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
M  END
>  <Reference Substance (en)>
Tetrahydropiperine

>  <Product number>
86249

>  <CAS number>
23434-88-0

>  <Molecular formula>
C17H23NO3

>  <Molecular weight>
289.37

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86249

>  <SMILES>
O=C1C=CC2=CC=C(OC)C(C[C@@H](C(O)(C)C)O)=C2O1

$$$$
C10H17NO
  cdxl220001092517452D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -3.2129   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  6 11  2  0        0
  9 12  1  0        0
M  END
>  <Reference Substance (en)>
2E,4E-Hexadienoic acid N-isobutylamide

>  <Product number>
86250

>  <CAS number>
65937-49-7

>  <Molecular formula>
C10H17NO

>  <Molecular weight>
167.25

>  <Synonyms>
N-Isobutyl 2E,4E-hexadienamide

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86250

>  <SMILES>
O=C1C=CC2=CC=C(OC)C(CC(C(C)C)=O)=C2O1

$$$$
C15H16O4
  cdxl220001092517452D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.0164   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
  1 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 13  1  0        0
 15 16  1  0        0
 15 17  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Meranzin

>  <Product number>
86258

>  <CAS number>
489-53-2

>  <Molecular formula>
C15H16O4

>  <Molecular weight>
260.29

>  <Synonyms>
Aurapten (C15H16O4); Merancin; Osthole epoxide; Osthole oxide

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Murraya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86258

>  <SMILES>
OC1=CC(O)=C(C(C(OC)=C(C2=CC=C(O)C=C2)O3)=O)C3=C1

$$$$
C15H18O5
  cdxl220001092517452D

 20 21  0  0  1  0  0  0  0  0999 V2000
   -1.0719   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  1 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Meranzin hydrate

>  <Product number>
86259

>  <CAS number>
5875-49-0

>  <Molecular formula>
C15H18O5

>  <Molecular weight>
278.30

>  <Synonyms>
Merancin hydrate

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Ficus sp.
Leonurus sp.
Murraya sp.
Seseli sp.
Skimmia sp.
Trigonostemon sp.
Triphasia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86259

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC=C3C2=CC[C@@]4(C)[C@@]3(C)CC[C@]4([H])[C@H](C)CC[C@H](O)[C@@](O)(C)CO)([H])C1(C)C

$$$$
C15H16O4
  cdxl220001092517452D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.0719   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
  1 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Isomeranzin

>  <Product number>
86260

>  <CAS number>
1088-17-1

>  <Molecular formula>
C15H16O4

>  <Molecular weight>
260.29

>  <Synonyms>
Isoauraptene; Isomerancin; Isomerazin

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Clausena sp.
Murraya sp.
Phebalium sp.
Skimmia sp.
Triphasia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86260

>  <SMILES>
O=C(/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C(O)=O)\C)C)O

$$$$
C16H12O6
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4963    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  8 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2   -0.7145    0.4125
M  END
>  <Reference Substance (en)>
Isokaempferide

>  <Product number>
86261

>  <CAS number>
1592-70-7

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.26

>  <Synonyms>
Apigenin 3-O-methyl ether; Kaempferol 3-methyl ether; 3-Methylkaempferol; 4',5,7-Trihydroxy 3-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Acalypha sp.
Acorus sp.
Aeonium sp.
Alpinia sp.
Amburama sp.
Aristolochia sp.
Artemisia sp.
Bupleurum sp.
Caragana sp.
Centaurea sp.
Cirsium sp.
Cistus sp.
Cleome sp.
Croton sp.
Dalbergia sp.
Dodonaea
 sp.
Dracocephalum sp.
Eleagnus sp.
Fagonia sp.
Gardenia sp.
Glycyrrhiza sp.
Grindelia sp.
Hedysarum sp.
Heliotropium sp.
Hornstedtia sp.
Leontopodium sp.
Leonurus sp.
Nymphaea sp.
Pulicaria sp.
Rosa 
sp.
Salvia sp.
Sansevieria sp.
Sesamum sp.
Simmondsia sp.
Tamarix sp.
Varthemia sp.
Vitex sp.
Zingiber sp.
Zinnia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86261

>  <SMILES>
O=C(/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C(O)=O)\C)C)OC

$$$$
C30H48O4
  cdxl220001092517452D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -4.0029   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7174   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    2.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  2  0        0
  5 19  1  1        0
 12 20  1  1        0
 17 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 11 27  1  6        0
 17 28  1  6        0
 21 29  1  6        0
  3 30  1  0        0
  3 31  1  0        0
  4 32  1  6        0
 24 33  1  6        0
 25 34  1  1        0
 25 35  1  6        0
 26 36  1  0        0
M  END
>  <Reference Substance (en)>
Ganodermanontriol

>  <Product number>
86266

>  <CAS number>
106518-63-2

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.70

>  <Synonyms>
26-Hydroxyganodermanondiol

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86266

>  <SMILES>
O=C(/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C(OC)=O)\C)C)OC

$$$$
C20H24O4
  cdxl220001092517452D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.3527    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0        0
  3  2  1  0        0
 10  3  1  0        0
 10  4  1  0        0
 14  5  1  0        0
 19  6  1  0        0
 23  7  1  0        0
 24  8  2  0        0
 24  9  1  0        0
 11 10  2  0        0
 12 11  1  0        0
 13 12  2  0        0
 14 13  1  0        0
 15 14  2  0        0
 16 15  1  0        0
 17 16  2  0        0
 18 17  1  0        0
 19 18  2  0        0
 20 19  1  0        0
 21 20  2  0        0
 22 21  1  0        0
 23 22  2  0        0
 24 23  1  0        0
M  END
>  <Reference Substance (en)>
Crocetin

>  <Product number>
86280

>  <CAS number>
27876-94-4

>  <Molecular formula>
C20H24O4

>  <Molecular weight>
328.40

>  <Synonyms>
Apocarotenic acid; alpha-Crocetin; trans-Crocetin; 8,8'-Diapo-?,?-carotenedioic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86280

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O)=O)\C

$$$$
C21H26O4
  cdxl220001092517452D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.9962    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4285    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  2 24  1  0        0
  2  1  2  0        0
  9  2  1  0        0
  9  3  1  0        0
 13  4  1  0        0
 18  5  1  0        0
 22  6  1  0        0
 23  7  2  0        0
 23  8  1  0        0
 10  9  2  0        0
 11 10  1  0        0
 12 11  2  0        0
 13 12  1  0        0
 14 13  2  0        0
 15 14  1  0        0
 16 15  2  0        0
 17 16  1  0        0
 18 17  2  0        0
 19 18  1  0        0
 20 19  2  0        0
 21 20  1  0        0
 22 21  2  0        0
 23 22  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2   -0.7171    0.4114
M  END
>  <Reference Substance (en)>
beta-Crocetin

>  <Product number>
86281

>  <CAS number>
25368-09-6

>  <Molecular formula>
C21H26O4

>  <Molecular weight>
342.43

>  <Synonyms>
8,8'-Diapo-?,?-carotenedioic acid monomethyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86281

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=O)\C

$$$$
C22H28O4
  cdxl220001092517452D

 26 25  0  0  0  0  0  0  0  0999 V2000
    5.3530    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0723   -0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0717    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 20  2  0        0
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M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2   -0.7171    0.4114
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4    0.7164   -0.4125
M  END
>  <Reference Substance (en)>
Crocetin dimethyl ester

>  <Product number>
86282

>  <CAS number>
5892-54-6

>  <Molecular formula>
C22H28O4

>  <Molecular weight>
356.46

>  <Synonyms>
?-Crocetin; trans-Crocetin dimethyl ester; 8,8'-Diapo-?,?-carotenedioic acid dimethyl ester; Dimethylcrocetin

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86282

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O)=O)\C

$$$$
C32H44O14
  cdxl220001092517452D

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 37 42  1  6        0
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 26 46  1  1        0
M  END
>  <Reference Substance (en)>
Crocin 3

>  <Product number>
86283

>  <CAS number>
55750-85-1

>  <Molecular formula>
C32H44O14

>  <Molecular weight>
652.68

>  <Synonyms>
trans-Crocetin gentiobiosyl ester; Crocin C

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86283

>  <SMILES>
O[C@H](C1)CCN2[C@]1([H])[C@@]3([H])C[C@](C2)([H])[C@@](N4C3)([H])CCCC4=O

$$$$
C32H44O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Crocin 4

>  <Product number>
86284

>  <CAS number>
57710-64-2

>  <Molecular formula>
C32H44O14

>  <Molecular weight>
652.68

>  <Synonyms>
trans-Crocetin diglucosyl ester; Dicrocin

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86284

>  <SMILES>
O=C1C=CN2[C@]([C@]3([H])[C@@H](CC=C)NC[C@@]([H])(C3)C2)([H])C1.Cl

$$$$
C26H34O9
  cdxl220001092517452D

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    7.5003    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810    1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734    1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
  1 16  1  0        0
  1 17  2  0        0
  2 18  1  0        0
  6 19  1  0        0
 11 20  1  0        0
 15 21  1  0        0
 15 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 25 16  1  6        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 29 31  1  6        0
 31 32  1  0        0
 28 33  1  1        0
 27 34  1  6        0
 26 35  1  1        0
M  END
>  <Reference Substance (en)>
Crocin E

>  <Product number>
86285

>  <CAS number>
58050-17-2

>  <Molecular formula>
C26H34O9

>  <Molecular weight>
490.54

>  <Synonyms>
trans-Crocetin monoglucosyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86285

>  <SMILES>
[H][C@@]1([C@]2([H])CN[C@@H](CC=C)[C@@]([H])(C2)C3)N3C(CCC1)=O

$$$$
C15H24N2O2
  cdxl220001092517452D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -1.4046   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    0.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    2.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -0.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  1  0        0
 11 13  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 16 18  1  1        0
  9 19  1  6        0
  7 20  1  6        0
 11 21  1  1        0
  5 22  1  6        0
  1 23  2  0        0
M  END
>  <Reference Substance (en)>
13-Hydroxylupanine

>  <Product number>
86290

>  <CAS number>
15358-48-2

>  <Molecular formula>
C15H24N2O2

>  <Molecular weight>
264.36

>  <Synonyms>
13-Hydroxy 2-oxosparteine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ammopiptanthus sp.
Lupinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86290

>  <SMILES>
O=C(C1)C=CN2[C@@]1([H])[C@@]3([H])C[C@](C2)([H])[C@]4([H])CCCCN4C3

$$$$
C14H21ClN2O
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
    0.4294    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -0.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -1.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -1.9400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  2  1  0        0
  5 13  2  0        0
  1 14  1  6        0
  7 15  1  0        0
  8 16  1  6        0
 16 17  1  0        0
 17 18  2  0        0
 11 19  1  0        0
 11 20  1  6        0
  7 20  1  6        0
M  END
>  <Reference Substance (en)>
Albine hydrochloride

>  <Product number>
86291

>  <CAS number>
53915-26-7

>  <Molecular formula>
C14H20N2O × HCl

>  <Molecular weight>
268.78

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lupinus sp.
Solanum sp.

>  <Notes>
Please note that the given CAS # refers to the free base as there is no CAS # for the hydrochloride salt available.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86291

>  <SMILES>
[H][C@]12N(CCCC2)CCC[C@H]1CO

$$$$
C14H22N2O
  cdxl220001092517452D

 20 22  0  0  1  0  0  0  0  0999 V2000
    1.3943    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    1.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  2  1  0        0
  1 13  1  6        0
  7 14  1  0        0
 11 15  1  0        0
 11 16  1  6        0
  7 16  1  6        0
 10 17  1  6        0
 17 18  1  0        0
 18 19  2  0        0
  3 20  2  0        0
M  END
>  <Reference Substance (en)>
Angustifoline

>  <Product number>
86292

>  <CAS number>
550-43-6

>  <Molecular formula>
C14H22N2O

>  <Molecular weight>
234.34

>  <Synonyms>
Jamaicensine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lupinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86292

>  <SMILES>
O=S(O)(O)=O.[H][C@]1([C@]2([H])N(CCCC2)C3)C[C@]3([H])[C@]4([H])CCCCN4C1

$$$$
C15H22N2O
  cdxl220001092517452D

 22 25  0  0  1  0  0  0  0  0999 V2000
   -1.7618   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -2.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -1.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    2.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    0.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -0.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  1  0        0
 11 13  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 16 18  2  0        0
  9 19  1  6        0
  7 20  1  6        0
 11 21  1  6        0
  5 22  1  1        0
M  END
>  <Reference Substance (en)>
Multiflorine

>  <Product number>
86293

>  <CAS number>
529-80-6

>  <Molecular formula>
C15H22N2O

>  <Molecular weight>
246.35

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lupinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86293

>  <SMILES>
OC1=CC(O)=C([C@H]2C3=C(C4=C(O[C@]5(C6=CC(O)=C(O)C=C6)OC7=C(C(O)=CC(O)=C7)[C@]4([C@]5(O)[H])[H])C=C3O)O[C@H](C8=CC(O)=C(O)C=C8)[C@@H]2O)C9=C1C[C@@H](O)[C@@H](C%10=CC(O)=C(O)C=C%10)O9

$$$$
C10H19NO
  cdxl220001092517452D

 13 14  0  0  1  0  0  0  0  0999 V2000
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  5 11  1  6        0
  6 12  1  1        0
 12 13  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Lupinine

>  <Product number>
86294

>  <CAS number>
486-70-4

>  <Molecular formula>
C10H19NO

>  <Molecular weight>
169.26

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anabasis sp.
Lupinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86294

>  <SMILES>
O[C@@H]([C@H](OC1=C(/C=C\C(O)=O)C=CC(OC)=C1)O2)[C@H]([C@@H]([C@H]2CO)O)O

$$$$
C15H28N2O4S
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
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    1.6290    0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0        0
  1  4  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  1  0        0
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 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 14 16  1  0        0
 12 17  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
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 22 16  1  0        0
 14 23  1  6        0
 12 24  1  6        0
 16 25  1  6        0
 10 26  1  1        0
M  END
>  <Reference Substance (en)>
Sparteine sulfate

>  <Product number>
86295

>  <CAS number>
299-39-8

>  <Molecular formula>
C15H26N2 × H2SO4

>  <Molecular weight>
332.46

>  <Synonyms>
Lupinidine sulfate; 6beta,7alpha,9alpha,11alpha-Pachycarpine sulfate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ammopiptanthus sp.
Baptisia sp.
Chamaecytisus sp.
Chelidonium sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Retama sp.
Sarothamnus sp.
Spartium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86295

>  <SMILES>
O=C(C=C1)OC2=C1C=CC3=C2[C@H](OC(C)=O)[C@H](OC(/C(C)=C\C)=O)C(C)(C)O3

$$$$
C45H36O18
  cdxl220001092517452D

 65 74  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Cinnamtannin B1

>  <Product number>
86350

>  <CAS number>
88082-60-4

>  <Molecular formula>
C45H36O18

>  <Molecular weight>
864.76

>  <Class>
Tannins

>  <Occurrence>
Cinnamomum sp.
Ecdysanthera sp.
Ixora sp.
Laurus sp.
Lindera sp.
Machilus sp.
Parabarium sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86350

>  <SMILES>
O=C(C=C1)OC2=C1C=CC3=C2[C@@H](OC(/C(C)=C\C)=O)[C@@H](OC(/C(C)=C\C)=O)C(C)(C)O3

$$$$
C16H20O9
  cdxl220001092517452D

 25 26  0  0  1  0  0  0  0  0999 V2000
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    1.0880    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  2  1  1        0
  6  3  1  6        0
  5  4  1  1        0
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  6  5  1  0        0
  7  6  1  0        0
  8  7  1  0        0
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M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000   -0.8250
M  END
>  <Reference Substance (en)>
cis-2-Hydroxy 4-methoxycinnamic acid 2-glucoside

>  <Product number>
86364

>  <CAS number>
150892-86-7

>  <Molecular formula>
C16H20O9

>  <Molecular weight>
356.32

>  <Class>
Phenylpropanes

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86364

>  <SMILES>
O=C(C=C1)OC2=C1C=CC3=C2[C@H](OC(CC(C)C)=O)[C@H](OC(/C(C)=C\C)=O)C(C)(C)O3

$$$$
C21H22O7
  cdxl220001092517452D

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   -0.0000    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0        0
 10  2  1  0        0
  8 11  2  0        0
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 14 15  1  0        0
 15  6  1  0        0
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 23 25  2  0        0
 22 26  2  0        0
 26 27  1  0        0
 22 28  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Praeruptorin A

>  <Product number>
86415

>  <CAS number>
73069-27-9

>  <Molecular formula>
C21H22O7

>  <Molecular weight>
386.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86415

>  <SMILES>
OC1=C(C(C(OC)=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)=C1

$$$$
C24H26O7
  cdxl220001092517452D

 31 33  0  0  1  0  0  0  0  0999 V2000
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  1  7  1  0        0
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  9 10  2  0        0
 10  2  1  0        0
  8 11  2  0        0
  5 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  6  1  0        0
 13 16  1  0        0
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 15 19  1  1        0
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 26 27  1  0        0
 22 28  1  0        0
 24 29  1  0        0
 24 30  2  0        0
 30 31  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Anomalin

>  <Product number>
86416

>  <CAS number>
4970-26-7

>  <Molecular formula>
C24H26O7

>  <Molecular weight>
426.47

>  <Synonyms>
(-)-Praeruptorin B

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86416

>  <SMILES>
[H][C@]1(C(COC([C@]([C@@H](O)C)(O)C(C)(C)O)=O)=CC2)N2CC[C@H]1OC(/C(C)=C\C)=O.O=[ClH]([O])([O])=O

$$$$
C24H28O7
  cdxl220001092517452D

 31 33  0  0  1  0  0  0  0  0999 V2000
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    0.0001   -2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8533    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
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  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
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 10  2  1  0        0
  8 11  2  0        0
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 15 19  1  6        0
 14 18  1  6        0
 29 30  1  0        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Praeruptorin E

>  <Product number>
86417

>  <CAS number>
78478-28-1

>  <Molecular formula>
C24H28O7

>  <Molecular weight>
428.47

>  <Synonyms>
(+)-Praeruptorin C; Praeruptorin G

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86417

>  <SMILES>
C[C@@H]1C[C@]2([H])[C@]([C@H](C)C(O2)=O)([H])[C@H](OC(C(C)C)=O)[C@@]3(C)[C@@]1([H])C=CC3=O

$$$$
C22H20O12
  cdxl220001092517452D

 34 37  0  0  1  0  0  0  0  0999 V2000
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  9 11  1  0        0
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  7 19  2  0        0
 14 20  1  0        0
 21 17  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  1        0
 25 28  1  1        0
 26 29  1  6        0
 24 30  1  6        0
 27 31  1  0        0
 27 32  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  33  34
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2   -0.7146    0.4128
M  END
>  <Reference Substance (en)>
Bracteoside

>  <Product number>
86419

>  <CAS number>
352312-68-6

>  <Molecular formula>
C22H20O12

>  <Molecular weight>
476.39

>  <Synonyms>
Apigenin 3-O-methyl ether 7-glucuronide; Isokaempferide 7-glucuronide; Kaempferol 3-methyl ether 7-glucuronide; 3-Methylkaempferol 7-glucuronide; 4',5,7-Trihydroxy 3-methoxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Centaurea sp.
Cirsium sp.
Cnicus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86419

>  <SMILES>
C[C@@H]1C[C@]2([H])[C@]([C@H](C)C(O2)=O)([H])[C@H](OC(C(C)=C)=O)[C@@]3(C)[C@@]1([H])C=CC3=O

$$$$
C20H32ClNO11
  cdxl220001092517452D

 34 34  0  0  1  0  0  0  0  0999 V2000
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    3.6079   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    2.1260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    2.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    1.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 14 16  1  0        0
  6 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
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 20 23  1  0        0
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 23 25  1  1        0
 23 26  1  0        0
 22 27  1  0        0
 22 28  1  0        0
 22 29  1  0        0
 30 31  2  0        0
 30 32  2  0        0
 30 33  1  0        0
 30 34  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  30  31  32  33  34
M  SMT   1 HClO4
M  END
>  <Reference Substance (en)>
Echimidine perchlorate

>  <Product number>
86541

>  <CAS number>
520-68-3

>  <Molecular formula>
C20H31NO7 × HClO4

>  <Molecular weight>
497.92

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Echium sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86541

>  <SMILES>
C[C@@H]1C[C@]2([H])[C@]([C@H](C)C(O2)=O)([H])[C@H](OC(/C(C)=C/C)=O)[C@@]3(C)[C@@]1([H])C=CC3=O

$$$$
C19H26O5
  cdxl220001092517452D

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  1  2  1  0        0
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  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  2  1  0        0
  5 11  1  0        0
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  4 14  1  6        0
  5 15  1  6        0
  2 16  1  6        0
  1 17  1  6        0
 13 18  2  0        0
  9 19  2  0        0
  8 20  1  1        0
  6 21  1  1        0
 22 23  1  0        0
 22 24  2  0        0
 22 25  1  0        0
 23 26  1  0        0
 23 27  1  0        0
  7 25  1  6        0
M  END
>  <Reference Substance (en)>
Arnicolide C

>  <Product number>
86543

>  <CAS number>
34532-67-7

>  <Molecular formula>
C19H26O5

>  <Molecular weight>
334.41

>  <Synonyms>
11,13-Dihydrohelenalin isobutyrate; 6-O-Isobutyryl 11,13-dihydrohelenalin; Isobutyroylplenolin

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86543

>  <SMILES>
OC1=CC(O)=C2C(OC(C(O)=CC(O)=C3OC4=CC(O)=C(OC5=CC(O)=C(OC(C(OC6=CC(O)=CC(O)=C6)=C(O)C=C7O)=C7O8)C8=C5)C(O)=C4)=C3O2)=C1

$$$$
C19H24O5
  cdxl220001092517452D

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    1.7355   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
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  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
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  1  8  1  0        0
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 10  2  1  0        0
  5 11  1  0        0
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  4 14  1  6        0
  5 15  1  6        0
  2 16  1  6        0
  1 17  1  6        0
 13 18  2  0        0
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  8 20  1  1        0
  6 21  1  1        0
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 22 24  2  0        0
 22 25  1  0        0
 23 26  2  0        0
  7 25  1  6        0
 23 27  1  0        0
M  END
>  <Reference Substance (en)>
Arnicolide D

>  <Product number>
86544

>  <CAS number>
34532-68-8

>  <Molecular formula>
C19H24O5

>  <Molecular weight>
332.39

>  <Synonyms>
11,13-Dihydrohelenalin methacrylate; 6-O-Methacryloyl 11,13-dihydrohelenalin; Methacroylplenolin; Plenolin methacrylate

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.
Centipeda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86544

>  <SMILES>
O=C(NCCC1=CC=C(O)C=C1)C2=C(C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C=C4C=C2C(NCCC5=CC=C(O)C=C5)=O

$$$$
C20H26O5
  cdxl220001092517452D

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    1.7355   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0        0
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  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
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  1  8  1  0        0
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  9 10  1  0        0
 10  2  1  0        0
  5 11  1  0        0
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  1 17  1  6        0
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  6 21  1  1        0
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 27 28  1  0        0
M  END
>  <Reference Substance (en)>
Microhelenin C

>  <Product number>
86547

>  <CAS number>
63569-07-3

>  <Molecular formula>
C20H26O5

>  <Molecular weight>
346.42

>  <Synonyms>
11,13-Dihydrohelenalin tiglate; 6-O-Tigloyl 11,13-dihydrohelenalin; Tigloylplenolin

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.
Centipeda sp.
Helenium sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86547

>  <SMILES>
O=C(NCCC1=CC=C(O)C=C1)[C@H]2C(C(NCCC3=CC=C(O)C=C3)=O)=CC4=CC(O)=C(O)C=C4[C@@H]2C5=CC(O)=C(O)C=C5

$$$$

  cdxl220001092517452D

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    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  2 15  1  0        0
  6 16  1  0        0
 11 17  1  0        0
 13 18  1  0        0
 14 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 23 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 35  1  0        0
 37 41  1  0        0
 41 42  1  0        0
 42 43  2  0        0
 43 44  1  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 42  1  0        0
 29 48  1  0        0
 40 49  1  0        0
 38 50  1  0        0
 46 51  1  0        0
 44 52  1  0        0
 22 53  1  0        0
 24 54  1  0        0
M  END
>  <Reference Substance (en)>
Dieckol

>  <Product number>
86658

>  <CAS number>
88095-77-6

>  <Molecular formula>
C36H22O18

>  <Molecular weight>
742.55

>  <Class>
Tannins

>  <Occurrence>
Ecklonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86658

>  <SMILES>
[H][C@]1(C(COC([C@](C(C)(O)C)(O)[C@@H](O)C)=O)=CC2)N2CC[C@@H]1OC(/C(C)=C\C)=O

$$$$
C34H30N2O8
  cdxl220001092517452D

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 16 17  1  0        0
  8 18  1  0        0
  1 19  1  0        0
  2 20  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 17 25  2  0        0
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 27 28  1  0        0
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 29 17  1  0        0
 24 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 24  1  0        0
 11 35  2  0        0
 35 36  1  0        0
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 37 38  1  0        0
 38 39  2  0        0
 39 11  1  0        0
 37 40  1  0        0
 38 41  1  0        0
 18 42  2  0        0
 32 43  1  0        0
 27 44  1  0        0
M  END
>  <Reference Substance (en)>
Cannabisin A

>  <Product number>
86661

>  <CAS number>
130508-46-2

>  <Molecular formula>
C34H30N2O8

>  <Molecular weight>
594.61

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cannabis sp.
Limonium sp.
Tetragonia sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. The buyer is advised to check local regulations before purchasing. Please make sure that import into the
 destination country is either non-regulated, or that you have obtained all necessary import permits. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each
 COA. Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/cannabisin-a-86661

>  <SMILES>
O=C1C(CC=C(C)C)(CC=C(C)C)C(O)=C(C(CC(C)C)=O)C(O)=C1CC=C(C)C.C2(NC3CCCCC3)CCCCC2

$$$$
C34H32N2O8
  cdxl220001092517452D

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 12 13  2  0        0
 12 14  1  0        0
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 16 17  1  0        0
  8 18  1  0        0
  1 19  1  0        0
  2 20  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 17 25  2  0        0
 25 26  1  0        0
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 27 28  1  0        0
 28 29  2  0        0
 29 17  1  0        0
 24 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 24  1  0        0
 11 35  2  0        0
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 39 11  1  0        0
 37 40  1  0        0
 18 41  2  0        0
 32 42  1  0        0
 27 43  1  0        0
 36 44  1  0        0
M  END
>  <Reference Substance (en)>
Cannabisin B

>  <Product number>
86662

>  <CAS number>
144506-17-2

>  <Molecular formula>
C34H32N2O8

>  <Molecular weight>
596.63

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cannabis sp.
Limonium sp.
Tetragonia sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. The buyer is advised to check local regulations before purchasing. Please make sure that import into the
 destination country is either non-regulated, or that you have obtained all necessary import permits. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each
 COA. Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/cannabisin-b-86662

>  <SMILES>
O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1

$$$$
C20H31NO7
  cdxl220001092517452D

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    1.7540   -0.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8974    1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  6        0
 14 22  1  6        0
 17 23  1  0        0
 10 24  1  0        0
 24 25  2  0        0
 24 26  1  0        0
 26 27  2  0        0
 26 28  1  0        0
 27 29  1  0        0
M  END
>  <Reference Substance (en)>
Heliosupine sulfate

>  <Product number>
86678

>  <CAS number>
32728-78-2

>  <Molecular formula>
C20H31NO7 × 0.5 H2SO4

>  <Molecular weight>
446.50

>  <Synonyms>
Cyanoglossophine sulfate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynoglossum sp.
Heliotropium sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86678

>  <SMILES>
O=C1C(CC=C(C)C)(CC=C(C)C)C(O)=C(C(C(C)C)=O)C(O)=C1CC=C(C)C.C2(NC3CCCCC3)CCCCC2

$$$$
C38H61NO4
  cdxl220001092517452D

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 31 33  1  0        0
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 18 39  1  0        0
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 40 41  2  0        0
 41 42  1  0        0
 41 43  1  0        0
M  END
>  <Reference Substance (en)>
Lupulone (stable DCHA salt)

>  <Product number>
86708

>  <CAS number>
468-28-0

>  <Molecular formula>
C26H38O4 x C12H23N

>  <Molecular weight>
595.90

>  <Synonyms>
?-Lupulic acid; n-Lupulone; Lupulone ?-acid

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/lupulone-stable-dcha-salt-86708

>  <SMILES>
O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C=O)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3(CC[C@@H]4C(C=C5)=COC5=O)O)(O)C1

$$$$
C16H14O6
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1423   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4295   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0036    0.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8559    0.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0        0
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  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
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  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
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 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
 14 19  1  0        0
 15 20  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7137   -0.4118
M  END
>  <Reference Substance (en)>
Sterubin

>  <Product number>
86736

>  <CAS number>
93012-86-3

>  <Molecular formula>
C16H14O6

>  <Molecular weight>
302.28

>  <Synonyms>
Eriodictyol 7-methyl ether; 7-Methyleriodictyol; Sternbin: 3',4',5-Trihydroxy 7-methoxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Blumea sp.
Eriodictyon sp.
Indigofera sp.
Potentilla sp.
Ranunculus sp.
Rhus sp.
Rubus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/sterubin-86736

>  <SMILES>
O[C@@]12C[C@@H](OC(C)=O)C[C@@H](O)[C@]1(C=O)[C@]3([H])[C@@]([C@@](O)(CC[C@@H]4C(C=C5)=COC5=O)[C@]4(C)CC3)([H])CC2

$$$$
C37H59NO4
  cdxl220001092517452D

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 23 25  2  0        0
 14 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 28 30  1  0        0
 18 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 33 35  1  0        0
 18 36  1  0        0
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 38 39  1  0        0
 38 40  1  0        0
 24 41  1  0        0
 24 42  1  0        0
M  END
>  <Reference Substance (en)>
Colupulone (stable DCHA salt)

>  <Product number>
86755

>  <CAS number>
468-27-9

>  <Molecular formula>
C25H36O4 x C12H23N

>  <Molecular weight>
581.87

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Humulus sp.

>  <Notes>
The counterion is determined quantitatively and treated as an impurity in the calculation of the absolute purity of this reference substance. The assigned absolute purity on the certificate of analysi
s of this reference standard, therefore, refers to the pure colupulone. 
Please note that the given CAS # refers to the free colupulone as there is no CAS # for the dicyclohexylammonium salt available
.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/colupulone-stable-dcha-salt-86755

>  <SMILES>
[H][C@@]12[C@@]3(C=O)[C@@]4([H])C[C@@](O[C@]5(C)O4)([H])C[C@@]3(O5)CC[C@@]1([H])[C@@](O)(CC[C@@H]6C(C=C7)=COC7=O)[C@]6(C)CC2

$$$$
C26H34O8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Bersaldegenin 1-acetate

>  <Product number>
86778

>  <CAS number>
23044-67-9

>  <Molecular formula>
C26H34O8

>  <Molecular weight>
474.54

>  <Class>
Isoprenoids

>  <Occurrence>
Bryophyllum sp.
Kalanchoe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/bersaldegenin-1-acetate-86778

>  <SMILES>
[H][C@@]1([C@@H]2O)[C@@]3(C=O)[C@@]4([H])C[C@@](O[C@]5(C)O4)([H])C[C@@]3(O5)CC[C@@]1([H])[C@@](O)(CC[C@@H]6C(C=C7)=COC7=O)[C@]6(C)C2=O

$$$$
C26H34O8
  cdxl220001092517452D

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  8 16  1  1        0
  7 17  1  1        0
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  1 21  1  1        0
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M  END
>  <Reference Substance (en)>
Bersaldegenin 3-acetate

>  <Product number>
86779

>  <CAS number>
23044-72-6

>  <Molecular formula>
C26H34O8

>  <Molecular weight>
474.54

>  <Class>
Isoprenoids

>  <Occurrence>
Bryophyllum sp.
Kalanchoe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/bersaldegenin-3-acetate-86779

>  <SMILES>
C[C@@H]1CC[C@@H](/C=C(C)/C(O)=O)C2=C(C)C[C@@H](OC(C)=O)[C@@]21[H]

$$$$
C26H32O7
  cdxl220001092517452D

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  2 17  1  1        0
  1 18  1  1        0
  2 19  1  0        0
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 21 22  1  1        0
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  4 29  1  0        0
  6 30  1  0        0
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  8 35  1  1        0
 31 35  1  1        0
  7 36  1  1        0
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M  END
>  <Reference Substance (en)>
Bersaldegenin 1,3,5-orthoacetate

>  <Product number>
86780

>  <CAS number>
23044-66-8

>  <Molecular formula>
C26H32O7

>  <Molecular weight>
456.53

>  <Synonyms>
Melianthugenin

>  <Class>
Isoprenoids

>  <Occurrence>
Bryophyllum sp.
Kalanchoe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/bersaldegenin-1-3-5-orthoacetate-86780

>  <SMILES>
C[C@@]1([C@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)C(O)=O

$$$$
C26H30O9
  cdxl220001092517452D

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  2 19  1  0        0
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 21 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
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 27 22  2  0        0
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  6 30  1  0        0
 29 31  1  0        0
 31 30  1  0        0
 31 32  1  0        0
  4 33  1  6        0
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 31 35  1  1        0
  7 36  1  1        0
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 13 39  2  0        0
M  END
>  <Reference Substance (en)>
Daigremontianin

>  <Product number>
86963

>  <CAS number>
98205-50-6

>  <Molecular formula>
C26H30O9

>  <Molecular weight>
486.51

>  <Class>
Isoprenoids

>  <Occurrence>
Bryophyllum sp.
Kalanchoe sp.


>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/crocin-e-86285

>  <SMILES>
C[C@@]1([C@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])C(C=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)=O)C(O)=O

$$$$
C17H24O4
  cdxl220001092517452D

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  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  2  1  0        0
  1  6  1  0        0
  5  7  1  6        0
  6  8  1  1        0
  8  9  2  0        0
  9 10  1  0        0
  2 11  1  0        0
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 15 16  1  0        0
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  2 19  1  1        0
M  END
>  <Reference Substance (en)>
Acetoxyvalerenic acid

>  <Product number>
89151

>  <CAS number>
84638-55-1

>  <Molecular formula>
C17H24O4

>  <Molecular weight>
292.38

>  <Synonyms>
Acetylvalerenolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89151

>  <SMILES>
C[C@@H]1C[C@@]2([C@H]3[C@@](O3)(C)[C@@H](O)O2)O[C@]4([H])[C@@]1([H])[C@]([C@H](OC(C)=O)C[C@]5(C6)[C@@]7([H])CC[C@]8([H])[C@]56CC[C@H](O[C@]9([H])OC[C@@H](O)[C@H](O)[C@H]9O)C8(C)C)(C)[C@@]7(C)C4

$$$$
C32H50O4
  cdxl220001092517452D

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 21 36  1  6        0
M  END
>  <Reference Substance (en)>
3-O-Acetyl beta-boswellic acid

>  <Product number>
89152

>  <CAS number>
5968-70-7

>  <Molecular formula>
C32H50O4

>  <Molecular weight>
498.75

>  <Synonyms>
beta-Boswellic acid acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89152

>  <SMILES>
OC(C=C1)=CC=C1C(OCC2=C[C@@H](O)[C@@]3([H])[C@]2([H])[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)OC=C3)=O

$$$$
C32H48O5
  cdxl220001092517452D

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 10 32  1  1        0
 14 33  1  6        0
  6 34  1  6        0
 22 35  1  1        0
 21 36  1  6        0
 12 37  2  0        0
M  END
>  <Reference Substance (en)>
3-O-Acetyl 11-keto-beta-boswellic acid

>  <Product number>
89153

>  <CAS number>
67416-61-9

>  <Molecular formula>
C32H48O5

>  <Molecular weight>
512.73

>  <Synonyms>
AKBA; 11-keto-beta-Boswellic acid acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89153

>  <SMILES>
C=C1[C@@]2([H])C=C3[C@@H](C)CCC[C@]3(C)C[C@@]2([H])OC1=O

$$$$
C37H56O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Actein

>  <Product number>
89154

>  <CAS number>
18642-44-9

>  <Molecular formula>
C37H56O11

>  <Molecular weight>
676.85

>  <Synonyms>
Shengmating

>  <Class>
Isoprenoids

>  <Occurrence>
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89154

>  <SMILES>
OCC1=CC(C(C2=CC=C3)=O)=C(C(C2=C3O)=O)C(O)=C1

$$$$
C22H26O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Agnuside

>  <Product number>
89155

>  <CAS number>
11027-63-7

>  <Molecular formula>
C22H26O11

>  <Molecular weight>
466.44

>  <Synonyms>
Buddlejoside A

>  <Class>
Isoprenoids

>  <Occurrence>
Buddleja sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89155

>  <SMILES>
C/C=C/C(C=C1)=CC=C1OC

$$$$
C15H20O2
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Alantolactone

>  <Product number>
89156

>  <CAS number>
546-43-0

>  <Molecular formula>
C15H20O2

>  <Molecular weight>
232.32

>  <Synonyms>
Alant camphor; Elecampane camphor; Helenin; Inula Camphor

>  <Class>
Isoprenoids

>  <Occurrence>
Dendranthema sp.
Inula sp.
Saussurea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89156

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O)=C1

$$$$
C15H10O5
  cdxl220001092517452D

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 19 18  1  0        0
 20 19  2  0        0
M  END
>  <Reference Substance (en)>
Aloe emodin

>  <Product number>
89157

>  <CAS number>
481-72-1

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
1,8-Dihydroxy 3-hydroxymethylanthraquinone; 3-Hydroxymethylchrysazine; Rhabarberone

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.
Asphodelus sp.
Cassia sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89157

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C10H12O
  cdxl220001092517452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.8275   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
  6 10  1  0        0
  1  2  1  0        0
  1  6  2  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  3  7  1  0        0
  7  9  2  0        0
  8  9  1  0        0
M  END
>  <Reference Substance (en)>
trans-Anethole

>  <Product number>
89158

>  <CAS number>
4180-23-8

>  <Molecular formula>
C10H12O

>  <Molecular weight>
148.21

>  <Class>
Phenylpropanes

>  <Occurrence>
Foeniculum sp.
Illicium sp.
Myrrhis sp.
Pimpinella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89158

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O[C@@]5([H])[C@H](O)[C@](CO)(O)CO5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C15H10O5
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.5045    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
Apigenin

>  <Product number>
89159

>  <CAS number>
520-36-5

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
4',5,7-Trihydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Achyrocline sp.
Agrimonia sp.
Ailanthus sp.
Antennaria sp.
Arum sp.
Asphodelus sp.
Baccharis sp.
Ballota sp.
Baptisia sp.
Capsicum sp.
Chamaemelum sp.
Chamomilla sp.
Cirsium sp.
Convallar
ia sp.
Daphne sp.
Dendranthema sp.
Eclipta sp.
Equisetum sp.
Erica sp.
Eriodictyon sp.
Euphrasia sp.
Galium sp.
Helichrysum sp.
Jatropha sp.
Lemna sp.
Leucanthemum sp.
Lippia sp.
Lycopus sp.
Marchanti
a sp.
Marrubium sp.
Mentha sp.
Ocimum sp.
Olea sp.
Ononis sp.
Origanum sp.
Passiflora sp.
Perilla sp.
Pimpinella sp.
Pinguicula sp.
Platanus sp.
Primula sp.
Salix sp.
Salvia sp.
Silybum sp.
Tanacetum 
sp.
Teucrium sp.
Thymus sp.
Verbascum sp.
Veronica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89159

>  <SMILES>
[H][C@]12[C@](C=CO[C@H]2O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)([H])[C@H](O)C=C1CO

$$$$
C21H20O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -1.0821    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2112    2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7967    0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -0.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  1 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 21 20  1  6        0
M  END
>  <Reference Substance (en)>
Apigenin 7-glucoside

>  <Product number>
89160

>  <CAS number>
578-74-5

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Apigetrin; Cosmetin; Cosmosiin; Cosmosioside; 4',5,7-Trihydroxyflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achillea sp.
Anacyclus sp.
Agrimonia sp.
Ailanthus sp.
Antennaria sp.
Apium sp.
Ballota sp.
Baptisia sp.
Bellis sp.
Chamaemelum sp.
Chamomilla sp.
Cirsium sp.
Cnicus sp.
Cuminum sp. 
Daphne
 sp.
Dendranthema sp.
Erica sp.
Eclipta sp.
Ginkgo sp.
Glechoma sp.
Globularia sp.
Humulus sp.
Hypericum sp.
Lemna sp.
Leonurus sp.
Leucanthemum sp.
Lippia sp.
Lycopodium sp.
Lycopus sp.
Marrubium sp.

Melissa sp.
Mentha sp.
Olea sp.
Ononis sp.
Paeonia sp.
Petroselinum sp.
Pimpinella sp.
Plantago sp.
Salvia sp.
Senecio sp.
Silybum sp.
Tanacetum sp.
Taraxacum sp.
Teucrium sp.
Thymus sp.
Verbascum sp
.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89160

>  <SMILES>
OCC1=CC=CC=C1

$$$$
C26H28O14
  cdxl220001092517452D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -0.4151   -0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -2.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5487   -0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  1 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 21 20  1  6        0
 29 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 32  1  0        0
 34 37  1  0        0
 37 38  1  0        0
 34 39  1  1        0
 33 40  1  1        0
 32 41  1  1        0
M  END
>  <Reference Substance (en)>
Apiin

>  <Product number>
89161

>  <CAS number>
26544-34-3

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
Apigenin 7-apiosylglucoside; 4',5,7-Trihydroxyflavone 7-apiosylglucoside

>  <Class>
Flavonoids

>  <Occurrence>
Apium sp.
Capsicum sp.
Chamaemelum sp.
Petroselinum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89161

>  <SMILES>
OC1=CC=C(C2=CC(C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC6=CC(O)=CC(O)=C6C4=O)=C3O2)=O)C=C1

$$$$
C15H22O9
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
    0.7819   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -0.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  2  3  1  0        0
  6  7  1  0        0
  6  9  1  0        0
  7  8  2  0        0
  8  2  1  0        0
  1  9  1  0        0
  9 10  1  1        0
  1 11  1  1        0
  2 12  1  1        0
  3 13  1  1        0
  5 14  1  0        0
 14 15  1  0        0
 10 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 18 22  1  1        0
 20 23  1  1        0
 19 24  1  6        0
 21 25  1  6        0
 16 26  1  6        0
 22 27  1  0        0
M  END
>  <Reference Substance (en)>
Aucubine

>  <Product number>
89163

>  <CAS number>
479-98-1

>  <Molecular formula>
C15H22O9

>  <Molecular weight>
346.33

>  <Synonyms>
Aucuboside; Rhimantin

>  <Class>
Isoprenoids

>  <Occurrence>
Aucuba sp.
Euphrasia sp.
Globularia sp.
Plantago sp.
Rehmannia sp.
Scrophularia sp.
Verbascum sp.
Veronica sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89163

>  <SMILES>
O=C1C[C@@]23[C@@](C[C@](C(C)(C)C)(O)C2([C@@H](O)C(O4)=O)[C@]4([H])OC3=O)([H])O1

$$$$
C7H8O
  cdxl220001092517452D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
M  END
>  <Reference Substance (en)>
Benzyl alcohol

>  <Product number>
89164

>  <CAS number>
100-51-6

>  <Molecular formula>
C7H8O

>  <Molecular weight>
108.14

>  <Synonyms>
Benzenemethanol; Phenylmethyl alcohol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89164

>  <SMILES>
CC1=CC[C@]([C@@]2(C)OC(C)(C)[C@@H](O)CC2)([H])CC1

$$$$
C30H18O10
  cdxl220001092517452D

 40 45  0  0  0  0  0  0  0  0999 V2000
    2.7705    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    2.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -2.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -2.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5695    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -0.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  2  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  5  7  1  0        0
  8  9  2  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  2  0        0
 12 11  2  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
  8 18  1  0        0
 10 19  1  0        0
 16  2  1  0        0
 14 20  2  0        0
 21 22  1  0        0
 21 26  2  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 25 27  1  0        0
 28 29  2  0        0
 28 31  1  0        0
 29 30  1  0        0
 30 33  2  0        0
 32 31  2  0        0
 32 33  1  0        0
 32 37  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 28 38  1  0        0
 30 39  1  0        0
 34 40  2  0        0
 36 22  1  0        0
 11 35  1  0        0
M  END
>  <Reference Substance (en)>
I3,II8-Biapigenin

>  <Product number>
89166

>  <CAS number>
101140-06-1

>  <Molecular formula>
C30H18O10

>  <Molecular weight>
538.47

>  <Synonyms>
3,8''-Biapigenin

>  <Class>
Flavonoids

>  <Occurrence>
Hypericum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89166

>  <SMILES>
O[C@@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C(C=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)=O)([H])[C@@]1(C)C(O)=O

$$$$
C15H18O8
  cdxl220001092517452D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -1.4925   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    0.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  2  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  3  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 11  1  1        0
  8 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
  5 15  2  0        0
 11 16  2  0        0
 13 17  2  0        0
 12 18  1  6        0
  7 19  1  0        0
 19 20  1  0        0
 19 21  1  0        0
 19 22  1  0        0
  7 23  1  1        0
  9 24  1  1        0
  2 25  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Bilobalide

>  <Product number>
89167

>  <CAS number>
33570-04-6

>  <Molecular formula>
C15H18O8

>  <Molecular weight>
326.30

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89167

>  <SMILES>
OC1=CC(/C=C/C(O[C@H]([C@@H](O)C(O)=O)C(O)=O)=O)=CC=C1O

$$$$
C15H26O2
  cdxl220001092517452D

 18 19  0  0  1  0  0  0  0  0999 V2000
   -0.8368    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  3  7  1  0        0
  6  8  1  0        0
  8  9  1  0        0
  8 13  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
  8 14  1  1        0
 10 15  1  0        0
 10 16  1  0        0
 11 17  1  6        0
  6 18  1  1        0
M  END
>  <Reference Substance (en)>
Bisabolol oxide A

>  <Product number>
89168

>  <CAS number>
22567-36-8

>  <Molecular formula>
C15H26O2

>  <Molecular weight>
238.37

>  <Synonyms>
alpha-Bisabolol oxide; Bisabolol oxide I

>  <Class>
Isoprenoids

>  <Occurrence>
Chamomilla sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89168

>  <SMILES>
CC(C)C1=C(O)C(O)=C([C@@]2([C@@](C(C)(C)CCC2)([H])CC3)C(O)=O)C3=C1

$$$$
C30H46O4
  cdxl220001092517452D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.5123   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -2.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -3.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -3.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
  3 35  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
  9 25  1  6        0
  5 26  1  1        0
 18 27  1  1        0
 17 28  1  1        0
 10 29  1  1        0
 14 30  1  6        0
  6 31  1  6        0
 22 32  1  1        0
 21 33  1  6        0
 12 34  2  0        0
M  END
>  <Reference Substance (en)>
11-keto-beta-Boswellic acid

>  <Product number>
89169

>  <CAS number>
17019-92-0

>  <Molecular formula>
C30H46O4

>  <Molecular weight>
470.70

>  <Synonyms>
KBA; 11-Oxo-beta-boswellic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89169

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@@H](O)CC3=C(O)C=C(O)C=C3O2)C=C1

$$$$
C13H12O9
  cdxl220001092517452D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -3.2075    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    1.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0        0
 17 19  1  0        0
 20 21  2  0        0
 20 22  1  0        0
 12 17  1  0        0
 11 20  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
  3 13  1  0        0
  2 14  1  0        0
  9 15  2  0        0
 12 16  1  6        0
M  END
>  <Reference Substance (en)>
Caftaric acid

>  <Product number>
89170

>  <CAS number>
67879-58-7

>  <Molecular formula>
C13H12O9

>  <Molecular weight>
312.23

>  <Synonyms>
2-O-Caffeoyltartaric acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Adiantum sp.
Cichorium sp.
Echinacea sp.
Nepeta sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89170

>  <SMILES>
O=C1C2=C(O)C(OC)=C(C=C2OC(C3=CC(O)=C(C=C3)OC)=C1OC)OC

$$$$
C20H28O4
  cdxl220001092517452D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -0.3606    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    2.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  7 23  1  1        0
  1  2  1  0        0
  1  6  2  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  7  8  1  0        0
  7  1  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  2  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  8  1  0        0
  7 13  1  0        0
 13 14  1  0        0
  4 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 12 18  1  0        0
  6 19  1  0        0
  5 20  1  0        0
 12 21  1  0        0
  8 22  1  6        0
M  END
>  <Reference Substance (en)>
Carnosic acid

>  <Product number>
89171

>  <CAS number>
3650-09-7

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.44

>  <Class>
Isoprenoids

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89171

>  <SMILES>
CC1=C2C(C=C(CC)C=C1)=C(C)C=C2

$$$$
C15H14O6
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.5060    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
  8 18  1  1        0
  3 19  1  0        0
  1 20  1  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Catechin

>  <Product number>
89172

>  <CAS number>
154-23-4

>  <Molecular formula>
C15H14O6

>  <Molecular weight>
290.27

>  <Synonyms>
(+)-Cyanidanol; D-Catechin

>  <Class>
Flavonoids

>  <Occurrence>
Abies sp.
Acacia sp.
Aesculus sp.
Agrimonia sp.
Arctostaphylos sp.
Begonia sp.
Betula sp.
Boswellia sp.
Calluna sp.
Camellia sp.
Cardiospermum sp.
Cassia sp.
Casuarina sp.
Catha sp.
Ceanothus sp.
Cera
tonia sp.
Chaenomeles sp.
Cola sp.
Crataegus sp.
Castanea sp.
Casuarina sp.
Cinnamomum sp.
Croton sp.
Ephedra sp.
Erica sp.
Eucalyptus sp.
Fallopia sp.
Ferula sp.
Fragaria sp.
Geranium sp.
Gossypium s
p.
Hamamelis sp.
Hypericum sp.
Illicium sp.
Juniperus sp.
Larix sp.
Lithospermum sp.
Loranthus sp.
Malus sp.
Persea sp.
Persicaria sp.
Picea sp.
Pinus sp.
Potentilla sp.
Primula sp.
Pterocarpus sp.
Qu
ercus sp.
Rheum sp.
Rhododendron sp.
Ribes sp.
Rosa sp.
Salix sp.
Theobroma sp.
Ulmus sp.
Vaccinium sp.
Viburnum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89172

>  <SMILES>
OC(C(O)=C1)=CC=C1/C=C/C(O[C@H](C2)[C@H](O)[C@H](O)C[C@@]2(O)C(O)=O)=O

$$$$
C19H18O8
  cdxl220001092517452D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.1495   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640    0.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  8 20  1  0        0
 14 22  1  0        0
  1 24  1  0        0
  2 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
 13 19  1  0        0
M  END
>  <Reference Substance (en)>
Casticin

>  <Product number>
89173

>  <CAS number>
479-91-4

>  <Molecular formula>
C19H18O8

>  <Molecular weight>
374.35

>  <Synonyms>
3',5-Dihydroxy 3,4',6,7-tetramethoxyflavone; Quercetagetin 3,4',6,7-tetramethyl ether; 3,4',6,7-Tetra-O-methylquercetagetin; Vitexicarpin

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Heterotheca sp.
Vitex agnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89173

>  <SMILES>
OC(C(O)=C1)=CC=C1/C=C/C(O[C@H]([C@@H](OC(/C=C/C2=CC=C(O)C(O)=C2)=O)C(O)=O)C(O)=O)=O

$$$$
C14H16
  cdxl220001092517452D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.0869    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  2  0        0
  7  5  2  0        0
  4  5  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  1  9  1  0        0
  9 10  1  0        0
  7 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  6  2  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Chamazulene

>  <Product number>
89174

>  <CAS number>
529-05-5

>  <Molecular formula>
C14H16

>  <Molecular weight>
184.28

>  <Synonyms>
Dimethulene

>  <Class>
Isoprenoids

>  <Occurrence>
Achillea sp.
Chamaemelum sp.
Chamomilla sp.
Dendranthema sp.
Ferula sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89174

>  <SMILES>
[H][C@]1([C@@](C)(OC(/C=C/C2=CC=C(O)C=C2)=O)C[C@H]3O)[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)OC=C[C@]13O

$$$$
C16H18O9
  cdxl220001092517452D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -3.2044    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    1.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  6 23  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  8 18  2  0        0
  3 19  1  6        0
  2 20  1  6        0
  6 21  1  6        0
 15 22  1  0        0
M  END
>  <Reference Substance (en)>
Chlorogenic acid

>  <Product number>
89175

>  <CAS number>
327-97-9

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
3-Caffeoylquinic acid (CAS); 5-Caffeoylquinic acid (IUPAC)

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Acer sp.
Achyrocline sp.
Akebia sp.
Angelica sp.
Antennaria sp.
Apium sp.
Aralia sp.
Arctium sp.
Argyreia sp.
Aristolochia sp.
Arnica sp.
Artemisia sp.
Asclepias sp.
Berberis sp.
Betula sp.

Bupleurum sp.
Calluna sp.
Camellia sp.
Carum sp.
Cichorium sp.
Cimicifuga sp.
Cirsium sp.
Coccinia sp.
Coffea sp.
Corylus sp.
Crataegus sp.
Cyamopsis sp.
Cynara sp.
Echinacea sp.
Eleutherococcus sp.
E
uphorbia sp.
Fagopyrum sp.
Fallopia sp.
Foeniculum sp.
Galium sp.
Gossypium sp.
Gypsophila sp.
Haematoxylum sp.
Hedera sp.
Humulus sp.
Hydrophyllum sp.
Hypericum sp.
Ilex sp.
Inula sp.
Knautia sp.
Lam
ium sp.
Linum sp.
Lithospermum sp.
Lycopodium sp.
Lycopus sp.
Mahonia sp.
Manihot sp.
Maytenus sp.
Melissa sp.
Mentzelia sp.
Orchis sp.
Persicaria sp.
Pimpinella sp.
Plantago sp.
Polygonum sp.
Potenti
lla sp.
Punica sp.
Ricinus sp.
Salix sp.
Salvia sp.
Sambucus sp.
Sapium sp.
Solidago sp.
Sorbus sp.
Strychnos sp.
Tanacetum sp.
Theobroma sp.
Tilia sp.
Trigonella sp.
Tropaeolum sp.
Urtica sp.
Vaccini
um sp.
Valeriana sp.
Verbascum sp.
Veronica sp.
Viburnum sp.
Vincetoxicum sp.
Vitis sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89175

>  <SMILES>
OC(C=C1)=C(O)C=C1/C=C/C(O[C@@](C[C@H]2OC(/C=C/C3=CC(O)=C(O)C=C3)=O)(C[C@@H](O)[C@@H]2O)C(O)=O)=O

$$$$
C22H18O12
  cdxl220001092517452D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.2143    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4530    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723    1.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -0.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    1.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -1.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    0.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -1.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    1.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0        0
 29 31  1  0        0
 32 33  2  0        0
 32 34  1  0        0
 14 29  1  6        0
 15 32  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
  9 12  1  0        0
  2 13  2  0        0
  1 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 17 26  2  0        0
 23 27  1  0        0
 24 28  1  0        0
 16 15  1  0        0
M  END
>  <Reference Substance (en)>
Chicoric acid

>  <Product number>
89177

>  <CAS number>
70831-56-0

>  <Molecular formula>
C22H18O12

>  <Molecular weight>
474.38

>  <Synonyms>
Caffeoyltartaric acid; Cichoric acid; Dicaffeoyltartaric acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Cichorium sp.
Echinacea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89177

>  <SMILES>
OC1=CC=C(/C=C/C(CC(/C=C/C2=CC(OC)=C(O)C=C2)=O)=O)C=C1OC

$$$$
C24H30O12
  cdxl220001092517452D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -3.0533    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    1.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    0.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    3.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    2.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  3  7  1  6        0
  6  8  1  6        0
  5  9  1  6        0
  7 10  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  6        0
 11 15  1  1        0
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 10 28  1  0        0
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 32 10  1  0        0
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 28 35  1  1        0
 29 36  1  6        0
 31 37  1  6        0
 37 38  1  0        0
M  END
>  <Reference Substance (en)>
8-p-Coumaroylharpagide

>  <Product number>
89178

>  <CAS number>
87686-74-6

>  <Molecular formula>
C24H30O12

>  <Molecular weight>
510.50

>  <Class>
Isoprenoids

>  <Occurrence>
Harpagophytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89178

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(O)C=C3

$$$$
C25H24O12
  cdxl220001092517452D

 37 39  0  0  1  0  0  0  0  0999 V2000
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   -2.2700   -0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2175   -1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 13 35  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 10  1  1        0
 11 12  1  0        0
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 12 13  1  0        0
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  1 30  1  0        0
  9 31  2  0        0
 18 32  2  0        0
 15 33  1  6        0
 16 34  1  1        0
M  END
>  <Reference Substance (en)>
Cynarin

>  <Product number>
89179

>  <CAS number>
30964-13-7

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
1,3-Dicaffeoylquinic acid; 1,5-Dicaffeoylquinic acid (CAS)

>  <Class>
Phenylpropanes

>  <Occurrence>
Arnica sp.
Cynara sp.
Echinacea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89179

>  <SMILES>
O=C1C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(O)C=C4

$$$$
C21H20O6
  cdxl220001092517452D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   -2.1400    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7121    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0006   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8543   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
  3 24  1  0        0
 16 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
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 19 14  1  0        0
  2 20  1  0        0
 17 21  1  0        0
 11 22  2  0        0
  9 23  2  0        0
M  END
>  <Reference Substance (en)>
Curcumin

>  <Product number>
89180

>  <CAS number>
458-37-7

>  <Molecular formula>
C21H20O6

>  <Molecular weight>
368.39

>  <Synonyms>
Diferuloylmethane

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89180

>  <SMILES>
C[C@@H]1C[C@@]2([C@H]3[C@@](O3)(C)CO2)O[C@]4([H])[C@@]1([H])[C@]([C@H](OC(C)=O)C[C@]5(C6)[C@@]7([H])CC[C@]8([H])[C@]56CC[C@H](O[C@]9([H])OC[C@@H](O)[C@H](O)[C@H]9O)C8(C)C)(C)[C@@]7(C)C4

$$$$
C15H10O4
  cdxl220001092517452D

 19 21  0  0  0  0  0  0  0  0999 V2000
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   -3.2122    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Daidzein

>  <Product number>
89181

>  <CAS number>
486-66-8

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Synonyms>
4',7-Dihydroxyisoflavone; Isoaurostatin

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Chamaecytisus sp.
Genista sp.
Glycine sp.
Pueraria sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89181

>  <SMILES>
O=C1C=C(C=C(/C=C/C2=CC=CC=C2)O1)OC

$$$$
C21H20O9
  cdxl220001092517452D

 30 33  0  0  1  0  0  0  0  0999 V2000
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    0.3577   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7898    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6396    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
 20 19  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 23 26  1  1        0
 21 27  1  1        0
 22 28  1  6        0
 24 29  1  6        0
 29 30  1  0        0
M  END
>  <Reference Substance (en)>
Daidzin

>  <Product number>
89182

>  <CAS number>
552-66-9

>  <Molecular formula>
C21H20O9

>  <Molecular weight>
416.39

>  <Synonyms>
4',7-Dihydroxyisoflavone 7-glucoside; Daidzein 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.
Pueraria sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89182

>  <SMILES>
O=C1C=C(C[C@H](CCC2=CC=CC=C2)O1)OC

$$$$
C37H56O10
  cdxl220001092517452D

 52 60  0  0  1  0  0  0  0  0999 V2000
   -3.9488    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0        0
  1  4  1  1        0
  4  5  1  0        0
  5  3  1  0        0
  5  6  1  6        0
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  2  7  1  0        0
  1  8  1  0        0
  8  9  1  0        0
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 10 11  1  0        0
 11  1  1  0        0
  9 12  1  1        0
  8 12  1  1        0
  9 13  1  0        0
  3 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16  2  1  0        0
  2 17  1  6        0
 14 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 15  1  0        0
 20 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
 22 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 23  1  0        0
 15 30  1  6        0
  3 31  1  6        0
 14 32  1  1        0
 21 33  1  1        0
 18 34  1  1        0
 34 35  1  0        0
 35 36  2  0        0
 35 37  1  0        0
 20 38  1  1        0
 22 38  1  1        0
 23 39  1  6        0
 29 40  1  0        0
 29 41  1  0        0
 28 42  1  1        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
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 48 43  1  0        0
 43 49  1  6        0
 48 50  1  6        0
 46 51  1  6        0
 47 52  1  1        0
M  END
>  <Reference Substance (en)>
23-epi-26-Deoxyactein

>  <Product number>
89183

>  <CAS number>
501938-01-8

>  <Molecular formula>
C37H56O10

>  <Molecular weight>
660.85

>  <Synonyms>
26-Deoxyactein; 27-Deoxyactein

>  <Class>
Isoprenoids

>  <Occurrence>
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89183

>  <SMILES>
O=C1C=C(C[C@H](CCC2=CC=C(OCO3)C3=C2)O1)OC

$$$$
C14H12O3
  cdxl220001092517452D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.1405    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4285    0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4256    1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
  3 16  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  2  0        0
M  END
>  <Reference Substance (en)>
Desmethoxyyangonin

>  <Product number>
89184

>  <CAS number>
15345-89-8

>  <Molecular formula>
C14H12O3

>  <Molecular weight>
228.25

>  <Synonyms>
5,6-Dehydrokavain

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89184

>  <SMILES>
C/C=C/C=C\CC/C=C/C=C/C(NCC(C)C)=O.CC(C)CNC(/C=C/C=C/CC/C=C\C=C/C)=O

$$$$
C14H16O3
  cdxl220001092517452D

 17 18  0  0  1  0  0  0  0  0999 V2000
   -2.6553    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    1.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273   -1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
  2 16  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  2  0        0
M  END
>  <Reference Substance (en)>
Dihydrokavain

>  <Product number>
89185

>  <CAS number>
587-63-3

>  <Molecular formula>
C14H16O3

>  <Molecular weight>
232.28

>  <Synonyms>
Marindinin

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89185

>  <SMILES>
OC(C=C1)=C(O)C=C1/C=C/C(O[C@H]2[C@H](O[C@@]3([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](OCCC4=CC=C(O)C(O)=C4)O[C@@H]2CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=O

$$$$
C15H16O5
  cdxl220001092517452D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -3.0937   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -1.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  2 19  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  2  0        0
 12 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
Dihydromethysticin

>  <Product number>
89186

>  <CAS number>
19902-91-1

>  <Molecular formula>
C15H16O5

>  <Molecular weight>
276.29

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89186

>  <SMILES>
OC/C=C/C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1

$$$$
C32H50N2O2
  cdxl220001092517452D

 36 34  0  0  0  0  0  0  0  0999 V2000
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    2.4655    2.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8955    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0        0
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  8  9  2  0        0
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M  END
>  <Reference Substance (en)>
Dodeca 2E,4E,8Z,10E,Z-tetraenoic acid isobutylamide

>  <Product number>
89187

>  <CAS number>
866602-52-0

>  <Molecular formula>
C16H25NO

>  <Molecular weight>
247.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Echinacea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89187

>  <SMILES>
[H][C@@]12[C@@H](C3=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=C3)OC[C@@]1([H])[C@H](C5=CC(OC)=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C(OC)=C5)OC2

$$$$
C35H46O20
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Echinacoside

>  <Product number>
89188

>  <CAS number>
82854-37-3

>  <Molecular formula>
C35H46O20

>  <Molecular weight>
786.74

>  <Class>
Phenylpropanes

>  <Occurrence>
Echinacea sp.
Rehmannia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89188

>  <SMILES>
O=C(C1=C2C=C(C)C=C1O)C3=C(O)C=C(O)C=C3C2=O

$$$$
C17H24O9
  cdxl220001092517452D

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   -0.1299    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Eleutheroside B

>  <Product number>
89189

>  <CAS number>
118-34-3

>  <Molecular formula>
C17H24O9

>  <Molecular weight>
372.37

>  <Synonyms>
Ilexanthin A; Ligustrin; Lilacin; Magnolenin; Methoxyconiferine; Sinapyl alcohol 4-O-glucoside; Syringin; Syringoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Daphne sp.
Eleutherococcus sp.
Fraxinus sp.
Globularia sp.
Picrasma sp.
Salix sp.
Saussurea sp.
Syringa sp.
Viscum sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89189

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@H](O)CC3=C(O)C=C(O)C=C3O2)C=C1

$$$$
C34H46O18
  cdxl220001092517452D

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   -3.3624    0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -2.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -1.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0        0
 49 50  1  0        0
 51 52  1  0        0
 53 54  1  0        0
  3 47  1  0        0
  5 49  1  0        0
 20 51  1  0        0
 22 53  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
 11  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 11 16  1  6        0
 12 17  1  1        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 13 18  1  1        0
 21 24  1  0        0
  8  1  1  6        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 27 31  1  1        0
 25 32  1  1        0
 26 33  1  6        0
 28 34  1  6        0
 32 35  1  0        0
 29  7  1  1        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 40 42  1  6        0
 38 43  1  6        0
 37 44  1  1        0
 39 45  1  1        0
 42 46  1  0        0
 36 24  1  6        0
M  END
>  <Reference Substance (en)>
Eleutheroside E

>  <Product number>
89190

>  <CAS number>
39432-56-9

>  <Molecular formula>
C34H46O18

>  <Molecular weight>
742.73

>  <Class>
Phenylpropanes

>  <Occurrence>
Eleutherococcus sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89190

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)CC4=C(O)C=C(O)C=C4O2)C=C1

$$$$
C15H10O5
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
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   -0.7215    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0039    1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
 14 17  1  0        0
 12 18  1  0        0
  4 19  1  0        0
  2 20  1  0        0
M  END
>  <Reference Substance (en)>
Emodin

>  <Product number>
89191

>  <CAS number>
518-82-1

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
Archin; Frangula emodin; Frangulic acid; Rheum emodin; 1,3,8-Trihydroxy 6-methyl 9,10-anthraquinone

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89191

>  <SMILES>
OC1=C(O)C=C([C@@H]2CC(C3=C(O)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)C=C3O2)=O)C=C1

$$$$
C15H14O6
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.5060    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
  8 18  1  6        0
  3 19  1  0        0
  1 20  1  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Epicatechin

>  <Product number>
89192

>  <CAS number>
490-46-0

>  <Molecular formula>
C15H14O6

>  <Molecular weight>
290.27

>  <Synonyms>
l-Acacatechin; EC; Epicatechol

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Aesculus sp.
Agrimonia sp.
Begonia sp.
Calluna sp.
Camellia sp.
Casuarina sp.
Ceratonia sp.
Cinnamomum sp.
Cola sp.
Crataegus sp.
Ephedra sp.
Geranium sp.
Ginkgo sp.
Harungana sp.
Hippophae
 sp.
Humulus sp.
Illicium sp.
Juniperus sp.
Larix sp.
Malus sp.
Paullinia sp.
Persicaria sp.
Phyllanthus sp.
Polygonum sp.
Primula sp.
Pterocarpus sp.
Quercus sp.
Rheum sp.
Salix sp.
Theobroma sp.
Unc
aria sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89192

>  <SMILES>
CC1(C)OC2(C)CCC1CC2

$$$$
C22H18O10
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
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    2.8568   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8664    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
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  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
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 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
  8 18  1  6        0
  3 19  1  0        0
  1 20  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 21 23  2  0        0
 22 24  2  0        0
 24 25  1  0        0
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 27 28  2  0        0
 28 22  1  0        0
 27 29  1  0        0
 26 30  1  0        0
 25 31  1  0        0
 13 32  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Epicatechin 3-gallate

>  <Product number>
89193

>  <CAS number>
1257-08-5

>  <Molecular formula>
C22H18O10

>  <Molecular weight>
442.38

>  <Synonyms>
ECG; 3-O-Galloylepicatechin

>  <Class>
Tannins

>  <Occurrence>
Acacia sp.
Agrimonia sp.
Camellia sp.
Casuarina sp.
Ceratonia sp.
Chimaphila sp.
Ephedra sp.
Hamamelis sp.
Phyllanthus sp.
Polygonum sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89193

>  <SMILES>
CC1=CC(O)=C(C2=O)C(C(C3=C2C(O)=CC(OC4C(O)C(CO)(O)CO4)=C3)=O)=C1

$$$$
C27H32O15
  cdxl220001092517452D

 42 46  0  0  1  0  0  0  0  0999 V2000
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   -4.2888   -2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -1.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -3.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -2.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033   -1.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
  1 20  1  0        0
 13 21  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 36 39  1  6        0
 37 40  1  1        0
 35 41  1  1        0
 33 32  1  6        0
 22 20  1  6        0
 34 42  1  1        0
M  END
>  <Reference Substance (en)>
Eriocitrin

>  <Product number>
89194

>  <CAS number>
13463-28-0

>  <Molecular formula>
C27H32O15

>  <Molecular weight>
596.54

>  <Synonyms>
Eriodictioside; Eriodictyol 7-O-rutinoside; 3',4',5,7-Tetrahydroxyflavanone 7-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Mentha sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89194

>  <SMILES>
CC1=CC=C[C@]2(C)CC(OC=C3C)=C3C[C@]21[H]

$$$$
C10H18O
  cdxl220001092517452D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.1084    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  3  7  1  0        0
  7  8  1  0        0
  8  6  1  0        0
  5  9  1  0        0
  5 10  1  0        0
  3 11  1  0        0
M  END
>  <Reference Substance (en)>
Eucalyptol

>  <Product number>
89195

>  <CAS number>
470-82-6

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
Cajeputol; 1,8-Cineole

>  <Class>
Isoprenoids

>  <Occurrence>
Achillea sp.
Achyrocline sp.
Agathis sp.
Amomum sp.
Angelica sp.
Artemisia sp.
Carica sp.
Cinnamomum sp.
Curcuma sp.
Eucalyptus sp.
Inula sp.
Juniperus sp.
Laurus sp.
Lavandula sp.
Lippia sp.
Magnolia
 sp.
Melaleuca sp.
Mentha sp.
Myrtus sp.
Nepeta sp.
Ocimum sp.
Piper sp.
Rosmarinus sp.
Ruta sp.
Salvia sp.
Syzygium sp.
Tanacetum sp.
Thymus sp.
Valeriana sp.
Vitex sp.
Zanthoxylum sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89195

>  <SMILES>
OC1=C(O)C=C(C=C1O)C(O)=O

$$$$
C20H18O9
  cdxl220001092517452D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.5279    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -0.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  1  0        0
  3 16  1  0        0
  8 17  2  0        0
  7 18  2  0        0
 11 19  1  0        0
 13 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
 22 26  1  0        0
 23 27  1  0        0
 23 28  1  0        0
 27 29  1  0        0
M  END
>  <Reference Substance (en)>
Frangulin B

>  <Product number>
89196

>  <CAS number>
14101-04-3

>  <Molecular formula>
C20H18O9

>  <Molecular weight>
402.36

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89196

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC=C1C3=CC=C(O)C=C3

$$$$
C15H18O
  cdxl220001092517452D

 17 19  0  0  1  0  0  0  0  0999 V2000
   -0.7921    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    0.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  7 11  1  0        0
  5 12  1  6        0
  6 13  1  1        0
  1 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  2  1  0        0
 16 17  1  0        0
M  END
>  <Reference Substance (en)>
Furanoeudesma 1,3-diene

>  <Product number>
89197

>  <CAS number>
87605-93-4

>  <Molecular formula>
C15H18O

>  <Molecular weight>
214.31

>  <Class>
Isoprenoids

>  <Occurrence>
Commiphora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89197

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(O)C=C4

$$$$
C7H6O5
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7146    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
  6 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
  4  9  1  0        0
M  END
>  <Reference Substance (en)>
Gallic acid

>  <Product number>
89198

>  <CAS number>
149-91-7

>  <Molecular formula>
C7H6O5

>  <Molecular weight>
170.12

>  <Synonyms>
3,4,5-Trihydroxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Acacia sp.
Ailanthus sp.
Aleurites sp.
Alnus sp.
Arctostaphylos sp.
Bridelia sp.
Camellia sp.
Castanea sp.
Casuarina sp.
Cecropia sp.
Ceratonia sp.
Cornus sp.
Croton sp.
Cyamopsis sp.
Dionaea sp.
Embl
ica sp.
Eucalyptus sp.
Euphorbia sp.
Filipendula sp.
Flueggea sp.
Galium sp.
Geranium sp.
Haematoxylum sp.
Hamamelis sp.
Humulus sp.
Joannisea sp.
Myrtus sp.
Oenothera sp.
Ononis sp.
Persicaria sp.
Ph
yllanthus sp.
Pistacia sp.
Polygonum sp.
Potentilla sp.
Punica sp.
Putranjiva sp.
Quercus sp.
Quillaja sp.
Rheum sp.
Rhododendron sp.
Rhus sp.
Ricinus sp.
Sanguisorba sp.
Shorea sp.
Syzygium sp.
Termi
nalia sp.
Tilia sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89198

>  <SMILES>
OC1=CC=C(CCC(C[C@H](CCCCC)O)=O)C=C1OC

$$$$
C15H10O5
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.4930    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
Genistein

>  <Product number>
89199

>  <CAS number>
446-72-0

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
Baichanin A; Bonistein; Genisterin; Prunetol; Sophoricol; 4',5,7-Trihydroxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Chamaecytisus sp.
Cytisus sp.
Genista sp.
Glycine sp.
Glycyrrhiza sp.
Lupinus sp.
Ononis sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89199

>  <SMILES>
OC1=CC=C(CCC(C[C@H](CCCCCCC)O)=O)C=C1OC

$$$$
C21H20O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -1.0642    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2075    1.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -0.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    1.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
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 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 23 29  1  6        0
 25 30  1  6        0
 30 31  1  0        0
M  END
>  <Reference Substance (en)>
Genistin

>  <Product number>
89200

>  <CAS number>
529-59-9

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Genistein 7-glucoside; Genistoside; 4',5,7-Trihydroxyisoflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Chamaecytisus sp.
Glycine sp.
Glycyrrhiza sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89200

>  <SMILES>
OC1=CC=C(CCC(C[C@H](CCCCCCCCC)O)=O)C=C1OC

$$$$
C17H26O4
  cdxl220001092517452D

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   -3.2149    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5008    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9297    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  3 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  1        0
 13 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
M  END
>  <Reference Substance (en)>
6-Gingerol

>  <Product number>
89201

>  <CAS number>
23513-14-6

>  <Molecular formula>
C17H26O4

>  <Molecular weight>
294.39

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89201

>  <SMILES>
O=C1O[C@]2([H])[C@](C3(O[C@@](OC([C@@H]4O)=O)([H])C54[C@H](C(C)(C)C)C[C@H]6OC3=O)[C@@]56C2)(O)[C@@H]1C

$$$$
C19H30O4
  cdxl220001092517452D

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  3 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  1        0
 13 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
8-Gingerol

>  <Product number>
89202

>  <CAS number>
23513-08-8

>  <Molecular formula>
C19H30O4

>  <Molecular weight>
322.45

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89202

>  <SMILES>
O=C1O[C@]2([H])[C@](C3(O[C@@](OC([C@@H]4O)=O)([H])C54[C@H](C(C)(C)C)C[C@H]6OC3=O)C56[C@H]2O)(O)[C@@H]1C

$$$$
C21H34O4
  cdxl220001092517452D

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 24 25  1  0        0
  3 24  1  0        0
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  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
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 20 21  1  0        0
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 22 23  1  0        0
M  END
>  <Reference Substance (en)>
10-Gingerol

>  <Product number>
89203

>  <CAS number>
23513-15-7

>  <Molecular formula>
C21H34O4

>  <Molecular weight>
350.50

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89203

>  <SMILES>
O=C1O[C@]2([H])[C@](C3(O[C@@](OC([C@@H]4O)=O)([H])C54[C@H](C(C)(C)C)[C@@H](O)[C@H]6OC3=O)C56[C@H]2O)(O)[C@@H]1C

$$$$
C20H24O9
  cdxl220001092517452D

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  5 29  1  6        0
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M  END
>  <Reference Substance (en)>
Ginkgolide A

>  <Product number>
89204

>  <CAS number>
15291-75-5

>  <Molecular formula>
C20H24O9

>  <Molecular weight>
408.41

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89204

>  <SMILES>
CCCCCC/C=C\CCCCCCCCCC1=C(C(O)=CC=C1)C(O)=O

$$$$
C20H24O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginkgolide B

>  <Product number>
89205

>  <CAS number>
15291-77-7

>  <Molecular formula>
C20H24O10

>  <Molecular weight>
424.41

>  <Synonyms>
1-Hydroxyginkgolide A

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89205

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C20H24O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginkgolide C

>  <Product number>
89206

>  <CAS number>
15291-76-6

>  <Molecular formula>
C20H24O11

>  <Molecular weight>
440.40

>  <Synonyms>
1,7-Dihydroxyginkgolide A

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89206

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@@H](O)CO8)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C24H38O3
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginkgolic acid C17:1

>  <Product number>
89207

>  <CAS number>
111047-30-4

>  <Molecular formula>
C24H38O3

>  <Molecular weight>
374.57

>  <Synonyms>
Ginkgolic acid II; 6-(10Z)-Heptadecenylsalicylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89207

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C54H92O23
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginsenoside Rb1

>  <Product number>
89208

>  <CAS number>
41753-43-9

>  <Molecular formula>
C54H92O23

>  <Molecular weight>
1109.31

>  <Synonyms>
Arasaponin E1; Gynosaponin C; Gypenoside III; Notoginsenoside Rb1; Panaxoside Rb1; Sanchinoside E1; Sanchinoside Rb1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89208

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C53H90O22
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginsenoside Rb2

>  <Product number>
89209

>  <CAS number>
11021-13-9

>  <Molecular formula>
C53H90O22

>  <Molecular weight>
1079.29

>  <Synonyms>
Ginsenoside C

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89209

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C
@](CCC=C(C)C)(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C53H90O22
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M  END
>  <Reference Substance (en)>
Ginsenoside Rc

>  <Product number>
89210

>  <CAS number>
11021-14-0

>  <Molecular formula>
C53H90O22

>  <Molecular weight>
1079.29

>  <Synonyms>
Panaxoside Rc

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89210

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])
[C@](CCC=C(C)C)(O)C)C

$$$$
C48H82O18
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M  END
>  <Reference Substance (en)>
Ginsenoside Rd

>  <Product number>
89211

>  <CAS number>
52705-93-8

>  <Molecular formula>
C48H82O18

>  <Molecular weight>
947.17

>  <Synonyms>
Gypenoside VIII

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89211

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]1([H])C[C@@H](O)[C@@]5([H])[C@]2(CC[C@]5([H])[C@](CCC=C(C)C)(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H]
(O)[C@H]6O)C)C

$$$$
C48H82O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginsenoside Re

>  <Product number>
89212

>  <CAS number>
52286-59-6

>  <Molecular formula>
C48H82O18

>  <Molecular weight>
947.17

>  <Synonyms>
Chikusetsusaponin IVc; Ginsenoside B2; Panaxoside Re; Sanchinoside Re

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89212

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1S/C(CCCCS(C)=O)=N/OS(=O)([O-])=O.[K+]

$$$$
C42H72O14
  cdxl220001092517452D

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  7 38  1  6        0
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M  END
>  <Reference Substance (en)>
Ginsenoside Rf

>  <Product number>
89213

>  <CAS number>
52286-58-5

>  <Molecular formula>
C42H72O14

>  <Molecular weight>
801.03

>  <Synonyms>
Panaxoside Rf

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89213

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)([O-])=O)O[C@H](CO)[C@H]1O.[K+]

$$$$
C42H72O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginsenoside Rg1

>  <Product number>
89214

>  <CAS number>
22427-39-0

>  <Molecular formula>
C42H72O14

>  <Molecular weight>
801.03

>  <Synonyms>
Ginsenoside A2; Ginsenoside g1; Panaxoside A; Panaxoside Rg1; Sanchinoside C1; Sanchinoside Rg1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89214

>  <SMILES>
C[C@@]1(CC[C@@](CC[C@]([C@@]2(C)[C@@]3([H])[C@]4(C)[C@@](C(C)(C)[C@@H](O[C@@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)C(O)=O)C(O)=O)CC4)([H])CC2)(C)C7=CC3=O)(
C)[C@@]7([H])C1)C(O)=O

$$$$
C12H22KNO10S3
  cdxl220001092517452D

 27 26  0  0  1  0  0  0  0  0999 V2000
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   -1.1591    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5877   -0.2061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.2207    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0        0
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  5  7  2  0        0
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M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucoraphanin potassium salt

>  <Product number>
89215

>  <CAS number>
21414-41-5

>  <Molecular formula>
C12H22NO10S3K

>  <Molecular weight>
475.60

>  <Synonyms>
4-Methylsulfinylbutylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.
Raphanus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89215

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@]1([C@H](O)C[C@@]2(OC(/C=C/C4=CC=CC=C4)=O)C)O

$$$$
C14H18KNO9S2
  cdxl220001092517452D

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 18 22  1  0        0
 12  1  1  6        0
M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucotropaeolin potassium salt

>  <Product number>
89216

>  <CAS number>
5115-71-9

>  <Molecular formula>
C14H18NO9S2K

>  <Molecular weight>
447.53

>  <Synonyms>
Benzylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Carica sp.
Lepidium sp.
Moringa sp.
Nasturtium sp.
Sinapis sp.
Tropaeolum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89216

>  <SMILES>
[H][C@]12[C@@](CO)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)CC[C@]1(C)[C@](CC=C([C@]5([H])CC(C)(C)CC6)[C@@]7(C)CC[C@]56C(O)=O)([H])[C@@]7(C)CC2

$$$$
C42H62O16
  cdxl220001092517452D

 63 69  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Glycyrrhizin

>  <Product number>
89217

>  <CAS number>
1405-86-3

>  <Molecular formula>
C42H62O16

>  <Molecular weight>
822.95

>  <Synonyms>
Glycyrrhetinic acid glycoside; Glycyrrhizic acid; Glycyrrhizinic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89217

>  <SMILES>
[H][C@]12[C@@](CO)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)CC[C@]1(C)[C@](CC=C5[C@@]6(C)CC[C@]7(C(O[C@@H]8O[C@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O[C@
@]%10([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O%10)[C@@H](CO)O9)[C@@H](O)[C@H](O)[C@H]8O)=O)[C@@]5([H])CC(C)(C)CC7)([H])[C@@]6(C)CC2

$$$$
C24H30O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Harpagoside

>  <Product number>
89218

>  <CAS number>
19210-12-9

>  <Molecular formula>
C24H30O11

>  <Molecular weight>
494.50

>  <Class>
Isoprenoids

>  <Occurrence>
Harpagophytum sp.
Scrophularia sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89218

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(C(O)=C3)OC)C1

$$$$
C41H66O12
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
alpha-Hederin

>  <Product number>
89220

>  <CAS number>
27013-91-8

>  <Molecular formula>
C41H66O12

>  <Molecular weight>
750.97

>  <Synonyms>
Akebia saponin PD; Akebioside Stc; Cephalaroside C; Dipsacobioside; Glycoside L-E1; Hederoside C; Helixin; Kalopanaxsaponin A; Kizuta saponin K6; Koronaroside A; Nepalin 2; Prosapogenin CP3b; Pulsatil
la saponin A; Sapindoside A; Tauroside E

>  <Class>
Isoprenoids

>  <Occurrence>
Astrantia sp.
Hedera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89220

>  <SMILES>
OCCCCCCC/C=C/C(O)=O

$$$$
C59H96O26
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Hederacoside C

>  <Product number>
89221

>  <CAS number>
14216-03-6

>  <Molecular formula>
C59H96O26

>  <Molecular weight>
1221.40

>  <Synonyms>
Akebia saponin PK; Hederasaponin C; Hederoside H1; Kalopanaxsaponin B; Kizuta saponin K12; Koronaroside B; Pericarsaponin Pk; Pulsatilla saponin F; Saponin K12; Saponin PK; Tauroside H2

>  <Class>
Isoprenoids

>  <Occurrence>
Astrantia sp.
Hedera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89221

>  <SMILES>
CC1=C([C@H](/C=C(C)/C(O)=O)CC[C@H]2C)[C@]2([H])[C@H](O)C1

$$$$
C16H14O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Hesperetin

>  <Product number>
89222

>  <CAS number>
69097-99-0

>  <Molecular formula>
C16H14O6

>  <Molecular weight>
302.28

>  <Synonyms>
Eriodictyol 4'-monomethyl ether; Hesperitin; 3',5,7-Trihydroxy 4'-methoxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Rosmarinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89222

>  <SMILES>
O=C1C(CC=C(C)C)=C(O)[C@]2(C(C(C)C)=O)[C@@](CCC=C(C)C)(C)[C@@H](CC=C(C)C)C[C@]1(C2=O)CC=C(C)C.C3(NC4CCCCC4)CCCCC3

$$$$
C10H18O3
  cdxl220001092517452D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.5007    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9293    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
M  END
>  <Reference Substance (en)>
10-Hydroxy trans-2-decenoic acid

>  <Product number>
89223

>  <CAS number>
14113-05-4

>  <Molecular formula>
C10H18O3

>  <Molecular weight>
186.25

>  <Synonyms>
Royal jelly acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89223

>  <SMILES>
OC1=C(C(C2=C3C(C4=C5C6=C(O)C=C4C)=C(C)C=C2O)=O)C(C3=C5C7=C8C6=O)=C(C7=C(O)C=C8O)C(O)=C1

$$$$
C15H22O3
  cdxl220001092517452D

 19 20  0  0  1  0  0  0  0  0999 V2000
    1.1970   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2146   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2639    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    2.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0        0
 15 17  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  2  0        0
  4  5  1  0        0
  4  9  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  3 10  1  0        0
  4 11  1  1        0
  9 12  1  6        0
  1 13  1  1        0
  6 14  1  1        0
 14 15  2  0        0
 15 16  1  0        0
M  END
>  <Reference Substance (en)>
Hydroxyvalerenic acid

>  <Product number>
89224

>  <CAS number>
1619-16-5

>  <Molecular formula>
C15H22O3

>  <Molecular weight>
250.34

>  <Synonyms>
Valerenolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89224

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C47H75NO4
  cdxl220001092517452D

 52 54  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0        0
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  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
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  7 23  1  1        0
 23 24  1  0        0
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  5 29  1  1        0
 29 30  2  0        0
  1 29  1  1        0
  9 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 33 35  1  0        0
 11 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 37 39  1  0        0
 40 41  1  0        0
 40 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
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 45 41  1  0        0
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 47 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 48  1  0        0
M  END
>  <Reference Substance (en)>
Hyperforin (stable Dicyclohexylammonium salt)

>  <Product number>
89225

>  <CAS number>
238074-03-8

>  <Molecular formula>
C35H52O4 × C12H23N

>  <Molecular weight>
718.12

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Hypericum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89225

>  <SMILES>
C=C1CCC[C@@]2(C)[C@@]1([H])C[C@@](C(C(O3)=O)=C)([H])[C@@]3([H])C2

$$$$
C30H16O8
  cdxl220001092517452D

 38 45  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  0        0
  4  6  1  0        0
  4  5  1  0        0
 11  5  1  0        0
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  8 12  1  0        0
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  9 24  1  0        0
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 20 21  1  0        0
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  3 29  1  0        0
  5 30  2  0        0
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M  END
>  <Reference Substance (en)>
Hypericin

>  <Product number>
89226

>  <CAS number>
548-04-9

>  <Molecular formula>
C30H16O8

>  <Molecular weight>
504.45

>  <Class>
Quinones

>  <Occurrence>
Harungana sp.
Hypericum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89226

>  <SMILES>
O=C1C=CC2=CC(OC)=C(O)C(OC)=C2O1

$$$$
C21H20O12
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
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   -1.0788    1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    1.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -0.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    0.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -3.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -3.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
  8 21  1  0        0
 22 21  1  6        0
 13 23  1  0        0
 22 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 22  1  0        0
 27 29  1  6        0
 26 30  1  6        0
 25 31  1  6        0
 24 32  1  1        0
 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Hyperoside

>  <Product number>
89227

>  <CAS number>
482-36-0

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

>  <Synonyms>
Hyperin; 3,3',4',5,7-Pentahydroxyflavone 3-galactoside; Quercetin 3-galactoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Aegopodium sp.
Ailanthus sp.
Alnus sp.
Arbutus sp.
Arctostaphylos sp.
Asarum sp.
Asparagus sp.
Betula sp.
Calendula sp.
Calluna sp.
Canarium sp.
Casuarina sp.
Chimaphila sp.
Cichorium sp.
C
ornus sp.
Croton sp.
Crataegus sp.
Epilobium sp.
Eucalyptus sp.
Euphorbia sp.
Fagopyrum sp.
Filipendula sp.
Geranium sp.
Glechoma sp.
Harungana sp.
Heterotheca sp.
Hypericum sp.
Illicium sp.
Juglans s
p.
Kalmia sp.
Leonurus sp.
Lysimachia sp.
Malus sp.
Mentzelia sp.
Menyanthes sp.
Ononis sp.
Passiflora sp.
Persicaria sp.
Platanus sp.
Polygonum sp.
Quercus sp.
Ricinus sp.
Rosa sp.
Salix sp.
Sambucus
 sp.
Selenicereus sp.
Solidago sp.
Spigelia sp.
Syzygium sp.
Tecoma sp.
Tilia sp.
Uncaria sp.
Vaccinium sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89227

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C15H20O2
  cdxl220001092517452D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -2.4717    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 11  1  0        0
 10  8  1  0        0
  3  9  2  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  5 15  1  1        0
 10 16  1  6        0
 11 17  1  6        0
 12 18  2  0        0
 13 19  2  0        0
  6 20  1  6        0
M  END
>  <Reference Substance (en)>
Isoalantolactone

>  <Product number>
89228

>  <CAS number>
470-17-7

>  <Molecular formula>
C15H20O2

>  <Molecular weight>
232.32

>  <Synonyms>
Isohelenin

>  <Class>
Isoprenoids

>  <Occurrence>
Inula sp.
Saussurea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89228

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC(OC(CO)C(C3=CC(OC)=C(O)C=C3)O4)=C4C=C2)O5)=O)C5=C1

$$$$
C11H10O5
  cdxl220001092517452D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4328    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
 15 16  1  0        0
  4 13  1  0        0
  2 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6 10  1  0        0
  9  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
  7 11  2  0        0
  1 12  1  0        0
M  END
>  <Reference Substance (en)>
Isofraxidin

>  <Product number>
89229

>  <CAS number>
486-21-5

>  <Molecular formula>
C11H10O5

>  <Molecular weight>
222.20

>  <Synonyms>
6,8-Dimethoxyumbelliferone; 7-Hydroxy 6,8-dimethoxycoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Artemisia sp.
Eleutherococcus sp.
Fraxinus sp.
Silybum sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89229

>  <SMILES>
OC(C(O)=C1)=CC=C1CCO[C@H]2[C@H](O)[C@@H](O[C@@]3([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)C3)[C@H](O)[C@@H](COC(/C=C/C4=CC=C(O)C(O)=C4)=O)O2

$$$$
C21H20O12
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.8790    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    1.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -2.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 19  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 27 29  1  6        0
 25 30  1  6        0
 24 31  1  1        0
 26 32  1  1        0
 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 3-glucoside

>  <Product number>
89230

>  <CAS number>
482-35-9

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

>  <Synonyms>
Contigoside B; 3-Glucosylquercetin; Hirsutrin; Isoquercetin; Isoquercetrin; Isoquercitrin; 3,3',4',5,7-Pentahydroxyflavone 3-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Adiantum sp.
Aegopodium sp.
Aesculus sp.
Ailanthus sp.
Alkanna sp.
Allium sp.
Anchusa sp.
Angelica sp.
Apium sp.
Arctium sp.
Arctostaphylos sp.
Arnica sp.
Asarum sp.
Asclepias sp. 
Aspalath
us sp.
Asparagus sp.
Asplenium sp.
Astrantia sp.
Baptisia sp.
Bridelia sp.
Bupleurum sp.
Calendula sp.
Carum sp.
Castanea sp.
Casuarina sp.
Chenopodium sp.
Cichorium sp.
Cicuta sp.
Corchorus sp.
Coria
ndrum sp.
Cornus sp.
Cucurbita sp.
Cydonia sp.
Cytisus sp.
Daphne sp.
Dictamnus sp.
Dionaea sp.
Epilobium sp.
Erica sp.
Equisetum sp.
Eryngium sp.
Eucalyptus sp.
Euphorbia sp.
Euphrasia sp.
Fagus sp.

Fallopia sp.
Foeniculum sp.
Fumaria sp.
Galium sp.
Geranium sp.
Ginkgo sp.
Glechoma sp.
Glycyrrhiza sp.
Gossypium sp.
Hamamelis sp.
Hedera sp.
Hepatica sp.
Helianthus sp.
Heterotheca sp.
Humulus sp.
H
ypericum sp.
Ilex sp.
Illicium sp.
Inula sp.
Juglans sp.
Juniperus sp.
Lactuca sp.
Lamium sp.
Larrea sp.
Laurus sp.
Leonurus sp.
Liquidambar sp.
Liriodendron sp.
Lycium sp.
Lycopus sp.
Malus sp.
Melis
sa sp.
Menyanthes sp.
Meum sp.
Morus sp.
Oenothera sp.
Orchis sp.
Papaver sp.
Persicaria sp.
Petasites sp.
Phyllanthus sp.
Phytolacca sp.
Pimpinella sp.
Pinus sp.
Platanus sp.
Primula sp.
Punica sp.
Q
uercus sp.
Rhamnus sp.
Rheum sp.
Rhus sp.
Ribes sp.
Ricinus sp.
Rosa sp.
Ruscus sp.
Sambucus sp.
Sanguisorba sp.
Sanicula sp.
Sapium sp.
Senecio sp.
Serenoa sp.
Solidago sp.
Stevia sp.
Syzygium sp.
Ta
bebuia sp.
Tilia sp.
Trigonella sp.
Urginea sp.
Urtica sp.
Vaccinium sp.
Vincetoxicum sp.
Vitis sp.
Wikstroemia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89230

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1

$$$$
C25H22O10
  cdxl220001092517452D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -3.9542   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6812   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0        0
  1 34  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
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 10 11  1  0        0
 12 13  2  0        0
 13 17  1  0        0
 16 14  1  0        0
 14 15  2  0        0
 15 12  1  0        0
 16 17  2  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 22 23  2  0        0
 23  1  1  0        0
  1 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 22  1  0        0
 20 22  1  4        0
  2 27  1  0        0
  4 28  1  0        0
  9 29  1  1        0
 19 30  1  4        0
 30 31  1  0        0
 24 32  1  0        0
  8 33  2  0        0
 10 12  1  6        0
M  END
>  <Reference Substance (en)>
Isosilybin (A + B mixture)

>  <Product number>
89231

>  <CAS number>
72581-71-6

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Isosilybinin

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89231

>  <SMILES>
O=C(CC(C1=CC=C(O)C=C1)O2)C(C2=C(CC=C(C)C)C(O)=C3)=C3OC

$$$$
C30H38O14
  cdxl220001092517452D

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  9 31  1  1        0
 26 32  1  0        0
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 16  1  1  0        0
  6 34  1  0        0
 35 36  1  0        0
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 35 42  1  1        0
 36 43  1  6        0
 37 44  1  6        0
 38 30  1  0        0
 38 45  1  6        0
M  END
>  <Reference Substance (en)>
Isoverbascoside

>  <Product number>
89232

>  <CAS number>
61303-13-7

>  <Molecular formula>
C29H36O15

>  <Molecular weight>
624.60

>  <Synonyms>
Isoacteoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Harpagophytum sp.
Rehmannia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89232

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=C1

$$$$
C21H20O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
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   -1.4275    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21  2  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
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 23 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 27 31  1  0        0
M  END
>  <Reference Substance (en)>
Isovitexin

>  <Product number>
89233

>  <CAS number>
38953-85-4

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
6-C-Glucosylapigenin; Homovitexin; Saponaretin; 4',5,7-Trihydroxyflavone 6-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Aquilegia sp.
Arum sp.
Astrantia sp.
Avena sp.
Cannabis sp.
Capsicum sp.
Citrus sp.
Fagopyrum sp.
Gentiana sp.
Glycyrrhiza sp.
Helenium sp.
Hevea sp.
Jatropha sp.
Lemna sp.
Linum sp.
Lythru
m sp.
Passiflora sp.
Pimpinella sp.
Polygonum sp.
Swertia sp.
Tamarindus sp.
Trigonella sp.
Viola sp.
Vitex sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89233

>  <SMILES>
OC1=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)O5)=O)C5=CC(O[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)=C1

$$$$
C21H22O5
  cdxl220001092517452D

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   -3.2059    2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -2.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
 15 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 12  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15  8  2  0        0
  7 16  2  0        0
 16 13  1  0        0
  9 17  2  0        0
 11  1  1  0        0
  4 18  1  0        0
 13 19  1  0        0
 16 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Isoxanthohumol

>  <Product number>
89234

>  <CAS number>
521-48-2

>  <Molecular formula>
C21H22O5

>  <Molecular weight>
354.40

>  <Synonyms>
4',7-Dihydroxy 5-methoxy 8-prenylflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89234

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C3=CC=C(O)C=C3)O4)=O)C4=C1

$$$$
C15H10O6
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5020    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  0        0
 14 20  1  0        0
  7 21  2  0        0
M  END
>  <Reference Substance (en)>
Kaempferol

>  <Product number>
89235

>  <CAS number>
520-18-3

>  <Molecular formula>
C15H10O6

>  <Molecular weight>
286.24

>  <Synonyms>
3'-Deoxyquercetin; Kampcetin; Nimbecetin; Pelargidenolon; Pelarginedon; Populnetin; Rhamnolutein; Robigenin; Swartziol; 3,4',5,7-Tetrahydroxyflavone; Trifolitin; 4',5,7-Trihydroxyflavonol

>  <Class>
Flavonoids

>  <Occurrence>
Acer sp.
Aesculus sp.
Ailanthus sp.
Akebia sp.
Allium sp.
Althaea sp.
Anagallis sp.
Anchusa sp.
Anthemis sp.
Baptisia sp.
Bupleurum sp.
Callitris sp.
Calluna sp.
Cassia sp.
Casuarina sp.
Centaurea sp.

Centella sp.
Cerbera sp.
Chaerophyllum sp.
Chamaemelum sp.
Chenopodium sp.
Cicuta sp.
Cimicifuga sp.
Cinnamomum sp.
Cochlospermum sp.
Coriandrum sp.
Cornus sp.
Crataegus sp.
Drimys sp.
Drosera sp.
Ec
hinacea sp.
Epilobium sp.
Eucalyptus sp.
Euphorbia sp.
Foeniculum sp.
Galium sp.
Genista sp.
Geranium sp.
Ginkgo sp.
Glycyrrhiza sp.
Gossypium sp.
Haematoxylum sp.
Hamamelis sp.
Hippophae sp.
Hydrophy
llum sp.
Hypericum sp.
Ilex sp.
Inula sp.
Juniperus sp.
Kadsura sp.
Kaempferia sp.
Larix sp.
Larrea sp.
Lycium sp.
Melaleuca sp.
Menyanthes sp.
Meum sp.
Moringa sp.
Myristica sp.
Olea sp.
Ononis sp.
O
rchis sp.
Paeonia sp.
Persicaria sp.
Phyllanthus sp.
Picea sp.
Pimpinella sp.
Pinus sp.
Pistacia sp.
Platanus sp.
Potentilla sp.
Primula sp.
Pulsatilla sp.
Rhamnus sp.
Rhus sp.
Ribes sp.
Rosa sp.
Samb
ucus sp.
Schinus sp.
Smilax sp.
Solidago sp.
Syzygium sp.
Terminalia sp.
Thuja sp.
Tilia sp.
Trifolium sp.
Tussilago sp.
Verbascum sp.
Vincetoxicum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89235

>  <SMILES>
OC1=CC(/C=C/C(OC(CC(O)=O)C(O)=O)=O)=CC=C1O

$$$$
C33H40O20
  cdxl220001092517452D

 53 58  0  0  1  0  0  0  0  0999 V2000
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   -2.5007    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3652   -0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9293    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6435    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    1.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3580    0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  2 18  1  0        0
  4 19  1  0        0
 15 20  1  0        0
  8 21  2  0        0
  1  9  1  0        0
 22 20  1  1        0
 23 18  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 24 29  1  1        0
 25 30  1  1        0
 27 31  1  1        0
 26 32  1  6        0
 22 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 22  1  0        0
 38  1  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 41 44  1  1        0
 39 45  1  1        0
 40 46  1  6        0
 42 47  1  6        0
 34 48  1  1        0
 35 49  1  6        0
 47 50  1  0        0
 48 51  1  0        0
 36 52  1  1        0
 37 53  1  6        0
M  END
>  <Reference Substance (en)>
Kaempferol 3,4'-diglucoside 7-rhamnoside

>  <Product number>
89236

>  <CAS number>
1131009-93-2

>  <Molecular formula>
C33H40O20

>  <Molecular weight>
756.67

>  <Class>
Flavonoids

>  <Occurrence>
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89236

>  <SMILES>
O=C1C=C(CC(/C=C/C2=CC=CC=C2)O1)OC

$$$$
C21H20O11
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
    1.1640    0.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4979    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    2.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3651   -0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -2.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -3.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  2 18  1  0        0
  4 19  1  0        0
 15 20  1  0        0
  8 21  2  0        0
  1  9  1  0        0
  1 22  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-glucoside

>  <Product number>
89237

>  <CAS number>
480-10-4

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Astragalin; 3-Glucosylkaempferol; 3,4',5,7-Tetrahydroxyflavone 3-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Adiantum sp.
Aesculus sp.
Allium sp.
Alkanna sp.
Arctium sp.
Asplenium sp.
Castanea sp.
Cichorium sp.
Cornus sp.
Cucurbita sp.
Cyamopsis sp.
Dionaea sp.
Equisetum sp.
Eriodictyon sp.
Eryngium sp.
Euph
orbia sp.
Geranium sp.
Ginkgo sp.
Glycyrrhiza sp.
Gossypium sp.
Hamamelis sp.
Humulus sp.
Illicium sp.
Lamium sp.
Larix sp.
Laurus sp.
Liquidambar sp.
Liriodendron sp.
Menyanthes sp.
Oenothera sp.
Orc
his sp.
Paeonia sp.
Phyllanthus sp.
Phytolacca sp.
Platanus sp.
Primula sp.
Rhamnus sp.
Ribes sp.
Rosa sp.
Sambucus sp.
Sanguisorba sp.
Senecio sp.
Serenoa sp.
Solidago sp.
Syzygium sp.
Tilia sp.
Trig
onella sp.
Urtica sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89237

>  <SMILES>
C=C1C[C@H](OC(C)=O)[C@](C(C)(C)CCC2)([H])[C@@]2(C)[C@H]1CC[C@](C)(O)C=C

$$$$
C13H12O8
  cdxl220001092517452D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.2106    0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    0.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0        0
 16 18  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 12 16  1  0        0
 11 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
  3 13  1  0        0
  2 14  1  0        0
  9 15  2  0        0
M  END
>  <Reference Substance (en)>
Caffeoylmalic acid

>  <Product number>
89238

>  <CAS number>
39015-77-5

>  <Molecular formula>
C13H12O8

>  <Molecular weight>
296.23

>  <Class>
Phenylpropanes

>  <Occurrence>
Chelidonium sp.
Cichorium sp.
Urtica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89238

>  <SMILES>
O=C(C1=C(O)C=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1OC)OCC3=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=CC=C3

$$$$
C14H14O3
  cdxl220001092517452D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.6761    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    1.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848   -1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
  2 16  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  2  0        0
M  END
>  <Reference Substance (en)>
(+/-)-Kavain

>  <Product number>
89239

>  <CAS number>
3155-48-4

>  <Molecular formula>
C14H14O3

>  <Molecular weight>
230.26

>  <Synonyms>
D,L-Kavain

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89239

>  <SMILES>
O=C1O/C(C2=C1C=CCC2)=C\CCC

$$$$
C22H36O3
  cdxl220001092517452D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -0.3480    0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    1.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -0.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  3 12  1  1        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
  7 16  1  0        0
  7 17  1  0        0
  5 18  1  6        0
  4 19  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 21 24  1  1        0
 21 25  1  6        0
  6 26  1  1        0
M  END
>  <Reference Substance (en)>
Larixyl acetate

>  <Product number>
89240

>  <CAS number>
4608-49-5

>  <Molecular formula>
C22H36O3

>  <Molecular weight>
348.53

>  <Class>
Isoprenoids

>  <Occurrence>
Larix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89240

>  <SMILES>
C=CC(OC(C)=O)(C)CCC=C(C)C

$$$$
C27H34O16
  cdxl220001092517452D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -3.5625   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -1.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -0.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -2.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    1.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112    0.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112    2.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 15 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  6 16  1  0        0
  9 17  2  0        0
 14 18  1  0        0
 11 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 22 26  1  1        0
 20 27  1  1        0
 21 28  1  6        0
 23 29  1  6        0
 27 30  1  0        0
 24 18  1  1        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  1        0
 31 38  1  1        0
 32 39  1  6        0
 34 40  1  6        0
 38 41  1  0        0
 35 16  1  1        0
M  END
>  <Reference Substance (en)>
Leiocarposide

>  <Product number>
89241

>  <CAS number>
71953-77-0

>  <Molecular formula>
C27H34O16

>  <Molecular weight>
614.56

>  <Class>
Organic acids & Esters

>  <Occurrence>
Solidago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89241

>  <SMILES>
O=C(C1=C2C=C(O)C(CO)=C1O)C3=CC=CC=C3C2=O

$$$$
C12H14O2
  cdxl220001092517452D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.3168    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  7 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Z-Ligustilide

>  <Product number>
89242

>  <CAS number>
81944-09-4

>  <Molecular formula>
C12H14O2

>  <Molecular weight>
190.24

>  <Synonyms>
cis-Ligustilide

>  <Class>
Organic acids & Esters

>  <Occurrence>
Anethum sp.
Angelica sp.
Apium sp.
Levisticum sp.
Meum sp.
Petroselinum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89242

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C12H20O2
  cdxl220001092517452D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  3  5  1  0        0
  3  6  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
  5 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
M  END
>  <Reference Substance (en)>
Linalyl acetate

>  <Product number>
89243

>  <CAS number>
115-95-7

>  <Molecular formula>
C12H20O2

>  <Molecular weight>
196.29

>  <Synonyms>
Bergamol; Linalool acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Amomum sp.
Citrus sp.
Dendranthema sp.
Lavandula sp.
Ruta sp.
Salvia sp.
Tanacetum sp.
Thymus sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89243

>  <SMILES>
OC1=C(C(C=C(C2=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)=C(O)C=C2)O4)=O)C4=CC(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@H](O5)C(O)=O)=C1

$$$$
C15H10O5
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.8543    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
 14 17  1  0        0
 13 18  1  0        0
 18 19  1  0        0
 12 20  1  0        0
M  END
>  <Reference Substance (en)>
Lucidin

>  <Product number>
89244

>  <CAS number>
478-08-0

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
1,3-Dihydroxy 2-(hydroxymethyl)anthraquinone; Henine

>  <Class>
Quinones

>  <Occurrence>
Morinda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89244

>  <SMILES>
O=C1C2=C(O)C(CC=C(C)C)=C(O)C=C2OC3=C1C(CC=C(C)C)=C(C(O)=C3)OC

$$$$
C15H10O6
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5020    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
 14 19  1  0        0
  7 20  2  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
Luteolin

>  <Product number>
89245

>  <CAS number>
491-70-3

>  <Molecular formula>
C15H10O6

>  <Molecular weight>
286.24

>  <Synonyms>
Cyanidenon; Digitoflavone; Luteolol; 3',4',5,7-Tetrahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Achyrocline sp.
Anagallis sp.
Antennaria sp.
Asphodelus sp.
Baptisia sp.
Chaerophyllum sp.
Chamaemelum sp.
Chamomilla sp.
Cirsium sp.
Crataegus sp.
Cuminum sp.
Cymbopogon sp.
Cynara sp.
D
aphne sp.
Dendranthema sp.
Drimys sp.
Eclipta sp.
Equisetum sp.
Eriodictyon sp.
Euphrasia sp.
Galium sp.
Genista sp.
Ginkgo sp.
Hydnocarpus sp.
Hypericum sp.
Ilex sp.
Inula sp.
Lavandula sp.
Leucanthe
mum sp.
Linum sp.
Lippia sp.
Lycopodium sp.
Marchantia sp.
Mentha sp.
Meum sp.
Olea sp.
Ononis sp.
Perilla sp.
Persicaria sp.
Pimpinella sp.
Pinguicula sp.
Polygonum sp.
Rehmannia sp.
Reseda sp.
Rosma
rinus sp.
Salix sp.
Salvia sp.
Tanacetum sp.
Tecoma sp.
Teucrium sp.
Thymus sp.
Trifolium sp.
Trigonella sp.
Verbascum sp.
Veronica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89245

>  <SMILES>
O=C1C=C(C[C@H](/C=C/C2=CC=C(OCO3)C3=C2)O1)OC

$$$$
C27H26O18
  cdxl220001092517452D

 45 49  0  0  1  0  0  0  0  0999 V2000
   -2.4998   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    0.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -2.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691    0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6402   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  2  0        0
 40 42  1  0        0
 43 44  2  0        0
 43 45  1  0        0
 26 40  1  6        0
 35 43  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
 14 19  1  0        0
  7 20  2  0        0
 13 21  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 24 28  1  6        0
 23 29  1  1        0
 25 30  1  1        0
 22 17  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  6        0
 32 38  1  1        0
 34 39  1  1        0
 31 21  1  6        0
M  END
>  <Reference Substance (en)>
Luteolin 3',7-di-O-glucuronide

>  <Product number>
89246

>  <CAS number>
53965-08-5

>  <Molecular formula>
C27H26O18

>  <Molecular weight>
638.49

>  <Synonyms>
3',4',5,7-Tetrahydroxyflavone 3',7-diglucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Marchantia sp.
Plantago sp.
Satureja sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89246

>  <SMILES>
[H][C@]1(C(COC([C@](C)(O)[C@](C)(O)[C@@H](C)C(O2)=O)=O)=CC3)N3CC[C@]12[H]

$$$$
C24H26O6
  cdxl220001092517452D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.7740   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -2.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 12 29  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  7 15  2  0        0
 13 16  1  0        0
 11 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 19 21  1  0        0
  3 22  1  0        0
  1 23  1  0        0
  2 24  1  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 26 28  1  0        0
M  END
>  <Reference Substance (en)>
Mangostin

>  <Product number>
89247

>  <CAS number>
6147-11-1

>  <Molecular formula>
C24H26O6

>  <Molecular weight>
410.47

>  <Synonyms>
alpha-Mangostin

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89247

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)=C1O

$$$$
C15H14O5
  cdxl220001092517452D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -3.0937   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -1.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  2 19  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  2  0        0
 12 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
Methysticin

>  <Product number>
89250

>  <CAS number>
495-85-2

>  <Molecular formula>
C15H14O5

>  <Molecular weight>
274.27

>  <Synonyms>
Kavahin; Kavatin

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89250

>  <SMILES>
O[C@H](C1)C[C@@H](O)[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@@]5(OC6)CCC6=C

$$$$
C16H23NO6
  cdxl220001092517452D

 25 27  0  0  1  0  0  0  0  0999 V2000
    1.3691   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -0.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -1.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  1        0
 11 12  1  0        0
 11 13  1  0        0
 12 14  1  0        0
 13 15  1  0        0
 15 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 16  6  1  0        0
 18  5  1  0        0
 17 19  2  0        0
 14 20  1  1        0
 12 21  1  1        0
 12 22  1  6        0
 11 23  1  1        0
 11 24  1  6        0
 13 25  2  0        0
M  END
>  <Reference Substance (en)>
Monocrotaline

>  <Product number>
89251

>  <CAS number>
315-22-0

>  <Molecular formula>
C16H23NO6

>  <Molecular weight>
325.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89251

>  <SMILES>
O=C(CCCCCC(C)C)NCC1=CC=C(O)C(OC)=C1

$$$$
C15H10O8
  cdxl220001092517452D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5060   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
 13 19  1  0        0
 15 20  1  0        0
  8 21  1  0        0
  3 22  1  0        0
  1 23  1  0        0
M  END
>  <Reference Substance (en)>
Myricetin

>  <Product number>
89252

>  <CAS number>
529-44-2

>  <Molecular formula>
C15H10O8

>  <Molecular weight>
318.24

>  <Synonyms>
Cannabiscetin; 3,3',4',5,5',7-Hexahydroxyflavone; Myricetol

>  <Class>
Flavonoids

>  <Occurrence>
Althaea sp.
Arctostaphylos sp.
Calluna sp.
Castanea sp.
Ceratonia sp.
Cochlospermum sp.
Drosera sp.
Epilobium sp.
Erica sp.
Eucalyptus sp.
Eugenia sp.
Euphorbia sp.
Fagus sp.
Galium sp.
Geranium sp.
H
aematoxylum sp.
Hamamelis sp.
Hydrophyllum sp.
Hypericum sp.
Kadsura sp.
Liquidambar sp.
Lysimachia sp.
Melaleuca sp.
Myrtus sp.
Picea sp.
Pinus sp.
Pistacia sp.
Platanus sp.
Potentilla sp.
Primula sp
.
Rhododendron sp.
Rhus sp.
Ribes sp.
Schinus sp.
Syzygium sp.
Thuja sp.
Vaccinium sp.
Vincetoxicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89252

>  <SMILES>
C/C(CC[C@]12[H])=C/CC[C@]3(C)[C@H](O3)[C@]1(OC(C2=C)=O)[H]

$$$$
C27H40O4
  cdxl220001092517452D

 36 41  0  0  1  0  0  0  0  0999 V2000
    2.1001    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -2.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -0.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  2  0        0
 10 35  1  1        0
 11 36  1  1        0
M  END
>  <Reference Substance (en)>
Neoruscogenin

>  <Product number>
89253

>  <CAS number>
17676-33-4

>  <Molecular formula>
C27H40O4

>  <Molecular weight>
428.61

>  <Synonyms>
25(27)-Dehydroruscogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Ruscus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89253

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]2CC(C)(C)C(C([H])=O)=C(C)C2

$$$$
C17H27NO3
  cdxl220001092517452D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9250    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -0.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  3 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
  9 16  2  0        0
  2 17  1  0        0
 15 18  1  0        0
 15 19  1  0        0
M  END
>  <Reference Substance (en)>
Nordihydrocapsaicin

>  <Product number>
89254

>  <CAS number>
28789-35-7

>  <Molecular formula>
C17H27NO3

>  <Molecular weight>
293.41

>  <Synonyms>
7-Methyl N-vanillyloctanamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89254

>  <SMILES>
CC1=CCC2C(C)(C)C1C2

$$$$
C15H20O3
  cdxl220001092517452D

 20 22  0  0  1  0  0  0  0  0999 V2000
    0.3323   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  2  1  0        0
 14  1  1  0        0
  1  4  1  0        0
  3  2  1  0        0
  3  8  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  5  9  1  0        0
 14 10  1  6        0
 15 11  1  1        0
  3 12  1  0        0
  2 13  1  1        0
  3 13  1  1        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 14  1  0        0
 17 19  2  0        0
 18 20  2  0        0
M  END
>  <Reference Substance (en)>
Parthenolide

>  <Product number>
89255

>  <CAS number>
20554-84-1

>  <Molecular formula>
C15H20O3

>  <Molecular weight>
248.32

>  <Class>
Isoprenoids

>  <Occurrence>
Magnolia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89255

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@@H]([C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)[C@H]4O[C@@]7([H])[C@H](O)[C@@H](O)[C@H]
(O)[C@@H](CO)O7)C(O)=O)CC[C@]3(C)[C@@]1([H])CC[C@@]8(OC9)[C@]2(C[C@@H](O)[C@@]%109[C@@]8([H])CC(C)(C)CC%10)C

$$$$
C16H26O7
  cdxl220001092517452D

 25 26  0  0  1  0  0  0  0  0999 V2000
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  6  8  1  6        0
  5  9  1  1        0
  4 10  1  6        0
  3 11  1  1        0
 11 12  1  0        0
 13  7  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 13  1  0        0
 15 19  1  0        0
 15 20  1  0        0
 16 21  1  0        0
 21 22  2  0        0
 17 23  1  0        0
  1 24  1  6        0
 21 25  1  0        0
M  END
>  <Reference Substance (en)>
Picrocrocin

>  <Product number>
89256

>  <CAS number>
138-55-6

>  <Molecular formula>
C16H26O7

>  <Molecular weight>
330.37

>  <Synonyms>
Saffron-bitter

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Crocus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89256

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@@H]([C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)[C@H]4O[C@@]7([H])[C@H](O)[C@@H](O)[C@H]
(O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O)CO8)[C@@H](CO)O7)C(O)=O)CC[C@]3(C)[C@@]1([H])CC[C@@]9(OC%10)[C@]2(C[C@@H](O)[C@@]%11%10[C@@]9([H])CC(C)(C)CC%11)C

$$$$
C10H16
  cdxl220001092517452D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.7107    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  0        0
  7  6  1  0        0
  3  8  1  0        0
  1  9  1  0        0
  1 10  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Pinene

>  <Product number>
89257

>  <CAS number>
80-56-8

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Synonyms>
Acintene A; 2-Pinene; Sylvapine A

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Agathis sp.
Agathosma sp.
Amomum sp.
Angelica sp.
Asarum sp.
Boswellia sp.
Cannabis sp.
Chrysanthemum sp.
Cinnamomum sp.
Collinsonia sp.
Commiphora sp.
Dendranthema sp.
Dictamnus sp.
Echinac
ea sp.
Erythroxylum sp.
Eucalyptus sp.
Ferula sp.
Foeniculum sp.
Juniperus sp.
Larix sp.
Larrea sp.
Laurus sp.
Magnolia sp.
Melaleuca sp.
Myristica sp.
Myrtus sp.
Picea sp.
Pinus sp.
Pistacia sp.
Rhod
odendron sp.
Rudbeckia sp.
Salvia sp.
Syzygium sp.
Tanacetum sp.
Tetraclinis sp.
Thuja sp.
Thymus sp.
Valeriana sp.
Vitex sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89257

>  <SMILES>
OC1=C(C(C2=C3C(C4=C5C6=C(O)C=C4CO)=C(C)C=C2O)=O)C(C3=C5C7=C8C6=O)=C(C7=C(O)C=C8O)C(O)=C1

$$$$
C54H88O23
  cdxl220001092517452D

 84 93  0  0  1  0  0  0  0  0999 V2000
    1.3131    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4272   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4372    0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    2.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9355    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151    0.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    1.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5453    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -0.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4912    1.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Primulic acid I

>  <Product number>
89259

>  <CAS number>
65312-86-9

>  <Molecular formula>
C54H88O23

>  <Molecular weight>
1105.28

>  <Synonyms>
Primulasaponin I; Saponin PS 4

>  <Class>
Isoprenoids

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89259

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C59H96O27
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Primulic acid II

>  <Product number>
89260

>  <CAS number>
208599-88-6

>  <Molecular formula>
C59H96O27

>  <Molecular weight>
1237.40

>  <Synonyms>
Primulasaponin II

>  <Class>
Isoprenoids

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89260

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C30H16O9
  cdxl220001092517452D

 39 46  0  0  0  0  0  0  0  0999 V2000
   -2.5073    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8127   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    2.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -2.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -0.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  7  1  0        0
  4  3  2  0        0
  3  1  1  0        0
  4  6  1  0        0
  4  5  1  0        0
 11  5  1  0        0
  8  6  1  0        0
  6  7  2  0        0
  7 25  1  0        0
  8  9  2  0        0
  8 12  1  0        0
 17 13  1  0        0
  9 24  1  0        0
  9 18  1  0        0
 23 10  1  0        0
 10 19  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
  3 29  1  0        0
  5 30  2  0        0
 16 31  1  0        0
 14 32  1  0        0
 22 33  1  0        0
 10 34  2  0        0
 20 35  1  0        0
 28 36  1  0        0
 26 37  1  0        0
  2 38  1  0        0
 33 39  1  0        0
M  END
>  <Reference Substance (en)>
Pseudohypericin

>  <Product number>
89261

>  <CAS number>
55954-61-5

>  <Molecular formula>
C30H16O9

>  <Molecular weight>
520.45

>  <Class>
Quinones

>  <Occurrence>
Harungana sp.
Hypericum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89261

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)O[C@H]1OC/C=C/C3=CC=CC=C3

$$$$
C15H10O7
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5029    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin

>  <Product number>
89262

>  <CAS number>
117-39-5

>  <Molecular formula>
C15H10O7

>  <Molecular weight>
302.24

>  <Synonyms>
3'-Hydroxykaempferol; 3,3',4',5,7-Pentahydroxyflavone; Sophoretin; Xanthaurine

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achyrocline sp.
Aesculus sp.
Ailanthus sp.
Alchemilla sp.
Alchornea sp.
Allium sp.
Angelica sp.
Anthemis sp.
Anthyllis sp.
Arctostaphylos sp.
Arnica sp.
Asclepias sp.
Asplenium sp.
Astranti
a sp.
Baptisia sp.
Bupleurum sp.
Calendula sp.
Callitris sp.
Calluna sp.
Carum sp. 
Castanea sp.
Casuarina sp.
Chaerophyllum sp.
Chamomilla sp.
Chimaphila sp.
Cicuta sp.
Croton sp.
Cyamopsis sp.
Dendr
anthema sp.
Dryas sp.
Echinacea sp.
Epilobium sp.
Eucalyptus sp.
Euphorbia sp.
Fallopia sp.
Filipendula sp.
Foeniculum sp.
Geranium sp.
Ginkgo sp.
Glycyrrhiza sp.
Grindelia sp.
Hamamelis sp.
Haplopapp
us sp.
Heterotheca sp.
Hippophae sp.
Hydrophyllum sp.
Hypericum sp.
Ilex sp.
Inula sp.
Juniperus sp.
Larix sp.
Larrea sp.
Lycium sp.
Malus sp.
Melaleuca sp.
Menyanthes sp.
Olea sp.
Ononis sp.
Paeonia 
sp.
Persicaria sp.
Phyllanthus sp.
Pimpinella sp.
Pinus sp.
Pistacia sp.
Platanus sp.
Potentilla sp.
Primula sp.
Quercus sp.
Rhamnus sp.
Rhododendron sp.
Rhus sp.
Rosa sp.
Sambucus sp.
Sanguisorba sp.

Senecio sp.
Silybum sp.
Sisymbrium sp.
Solidago sp.
Sorbus sp.
Syzygium sp.
Tabebuia sp.
Tanacetum sp.
Tecoma sp.
Terminalia sp.
Tilia sp.
Trigonella sp.
Tussilago sp.
Vaccinium sp.
Verbascum sp.
Vin
cetoxicum sp.
Viola sp.
Viscum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89262

>  <SMILES>
OC1=C(O)C=C(/C=C/C(O[C@H](CC2=CC(O)=C(O)C=C2)C(O)=O)=O)C=C1

$$$$
C15H10O7
  cdxl220001092517452D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5029    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin dihydrate

>  <Product number>
89263

>  <CAS number>
6151-25-3

>  <Molecular formula>
C15H10O7 × 2 H2O

>  <Molecular weight>
338.27

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone dihydrate

>  <Class>
Flavonoids

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89263

>  <SMILES>
O=C(C1=C2C=C(O)C(C)=C1O)C3=CC=CC=C3C2=O

$$$$
C20H28O10
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -1.4119   -1.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -2.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -3.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -3.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    1.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    3.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  1        0
  1  6  1  0        0
  2  1  1  0        0
  3  2  1  0        0
  4  3  1  0        0
  5  4  1  0        0
  6  5  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  2  0        0
 12 10  1  0        0
 11 16  1  0        0
 12 11  2  0        0
 13 12  1  0        0
 14 13  2  0        0
 15 14  1  0        0
 16 15  2  0        0
  5 17  1  6        0
  4 18  1  1        0
  3 19  1  6        0
  2 20  1  1        0
 20 21  1  0        0
 22 21  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 25 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
M  END
>  <Reference Substance (en)>
Rosavin

>  <Product number>
89264

>  <CAS number>
84954-92-7

>  <Molecular formula>
C20H28O10

>  <Molecular weight>
428.44

>  <Synonyms>
Rosavidin

>  <Class>
Phenylpropanes

>  <Occurrence>
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89264

>  <SMILES>
O[C@H](C1)C[C@@H](O)[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65CC[C@@H](C)CO6

$$$$
C18H16O8
  cdxl220001092517452D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -3.9228   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3553    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0711    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2043    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395   -0.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    1.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  1  0        0
 11 24  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  2 19  1  0        0
  9 20  2  0        0
 16 21  1  0        0
 15 22  1  0        0
  1 23  1  0        0
M  END
>  <Reference Substance (en)>
Rosmarinic acid

>  <Product number>
89266

>  <CAS number>
20283-92-5

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.32

>  <Synonyms>
Rosemary acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Ajuga sp.
Anchusa sp.
Astrantia sp.
Collinsonia sp.
Eryngium sp.
Glechoma sp.
Heliotropium sp.
Hyssopus sp.
Lavandula sp.
Lithospermum sp.
Lycopus sp.
Malva sp.
Melissa sp.
Mentha sp.
Nepeta sp.
Origa
num sp.
Orthosiphon sp.
Perilla sp.
Pulmonaria sp.
Rosmarinus sp.
Salvia sp.
Sanicula sp.
Satureja sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89266

>  <SMILES>
O[C@H](C1)C[C@@H](O)[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65CC[C@@H](C)CO6.O[C@H](C7)C[C@@H](O)[C@@]8(C)C7=CC[C@]9([H])[C@]8([H])CC[C@@]%10(C)[C@
@]9([H])C[C@@](O%11)([H])[C@]%10([H])[C@H](C)[C@@]%11(OC%12)CCC%12=C.C

$$$$
C15H10O4
  cdxl220001092517452D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5035    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7834    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -1.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    1.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
 14 17  1  0        0
 13 18  1  0        0
 12 19  1  0        0
M  END
>  <Reference Substance (en)>
Rubiadin

>  <Product number>
89267

>  <CAS number>
117-02-2

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Synonyms>
1,3-Dihydroxy 2-methylanthraquinone

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Galium sp.
Morinda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89267

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=C(C4=CC(O)=C(O)C=C4)O5)=O)C5=C1

$$$$
C27H42O4
  cdxl220001092517452D

 36 41  0  0  1  0  0  0  0  0999 V2000
    2.1001    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5254    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0945    0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -2.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6832   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -0.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 10 35  1  1        0
 11 36  1  1        0
M  END
>  <Reference Substance (en)>
Ruscogenin

>  <Product number>
89268

>  <CAS number>
472-11-7

>  <Molecular formula>
C27H42O4

>  <Molecular weight>
430.63

>  <Class>
Isoprenoids

>  <Occurrence>
Allium sp.
Ruscus sp.
Tribulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89268

>  <SMILES>
CC(C)[C@]12C[C@@H](OC(C)=O)C([C@H]1C2)=C

$$$$
C55H86O8
  cdxl220001092517452D

 73 82  0  0  1  0  0  0  0  0999 V2000
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    1.7536    4.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    5.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    3.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    2.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    3.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    4.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 10 35  1  1        0
 11 36  1  1        0
 38 37  1  1        0
 37 42  1  0        0
 38 39  1  6        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 43 44  1  0        0
 43 46  1  0        0
 44 45  1  0        0
 45 48  1  0        0
 47 46  1  0        0
 47 48  1  0        0
 47 51  1  0        0
 48 49  2  0        0
 49 50  1  0        0
 50 52  1  0        0
 51 52  1  0        0
 51 54  1  0        0
 52 56  1  0        0
 55 53  1  0        0
 53 54  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 59  1  0        0
 58 55  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 38  1  0        0
 38 61  1  0        0
 61 58  1  0        0
 44 62  1  1        0
 51 63  1  6        0
 52 64  1  1        0
 55 65  1  1        0
 56 66  1  6        0
 58 67  1  6        0
 59 68  1  6        0
 61 69  1  6        0
 41 70  2  0        0
 46 71  1  1        0
 47 72  1  1        0
M  END
>  <Reference Substance (en)>
Ruscogenin/Neoruscogenin mixture

>  <Product number>
89269

>  <CAS number>
50933-59-0

>  <Molecular formula>
-

>  <Molecular weight>
-

>  <Synonyms>
Neoruscogenin/Ruscogenin mixture

>  <Class>
Isoprenoids

>  <Occurrence>
Ruscus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89269

>  <SMILES>
OC1=CC=C(C2CC(C3=C(O)C=C(C=C3O2)OC)=O)C=C1

$$$$
C27H30O16
  cdxl220001092517452D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -4.5283    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    1.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 19  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 25 29  1  6        0
 27 30  1  6        0
 24 31  1  1        0
 26 32  1  1        0
 30 33  1  0        0
 34 33  1  6        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 37 40  1  6        0
 35 41  1  1        0
 36 42  1  1        0
 38 43  1  1        0
M  END
>  <Reference Substance (en)>
Rutin

>  <Product number>
89270

>  <CAS number>
153-18-4

>  <Molecular formula>
C27H30O16

>  <Molecular weight>
610.53

>  <Synonyms>
Globulariacitrin; Ilixanthin; Myrticalorin; Osyritrin; Paliuroside; 3,3',4',5,7-Pentahydroxyflavone 3-rutinoside; Phytomelin; Quercetin 3-rhamnoglucoside; Quercetin 3-rutinoside; 3-Rutinosylquercetin;
 Rutoside; Sophorin; Tanrutin; Violaquercitrin

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achillea sp.
Adiantum sp.
Aesculus sp.
Aethusa sp.
Alkanna sp.
Amaranthus sp.
Anagallis sp.
Anchusa sp.
Arctium sp.
Arctostaphylos sp.
Artemisia sp.
Arum sp.
Asclepias sp.
Asparagus sp.
Ast
rantia sp.
Atropa sp.
Baptisia sp.
Barosma sp.
Begonia sp.
Betula sp.
Bidens sp.
Bridelia sp.
Bupleurum sp.
Calendula sp.
Capsella sp.
Carex sp.
Castanea sp.
Casuarina sp.
Ceanothus sp.
Chaerophyllum 
sp.
Cicuta sp.
Cirsium sp.
Coriandrum sp.
Cornus sp.
Crataegus sp.
Cucurbita sp.
Cyamopsis sp.
Cynara sp.
Dictamnus sp.
Echinacea sp.
Ephedra sp.
Erica sp.
Erythroxylum sp.
Eucalyptus sp.
Euphorbia sp
.
Euphrasia sp.
Fagopyrum sp.
Fallopia sp.
Ficus sp.
Filipendula sp.
Flueggea sp.
Foeniculum sp.
Fragaria sp.
Fraxinus sp.
Fumaria sp.
Galium sp.
Geranium sp.
Ginkgo sp.
Globularia sp.
Glycyrrhiza sp.

Gossypium sp.
Hedera sp.
Heterotheca sp.
Humulus sp.
Hyoscyamus sp.
Hypericum sp.
Ilex sp.
Illicium sp.
Juniperus sp.
Lamium sp.
Larrea sp.
Laurus sp.
Leonurus sp.
Lepidium sp.
Liquidambar sp.
Liriod
endron sp.
Lithospermum sp.
Lycium sp.
Lycopus sp.
Lysimachia sp.
Mallotus sp.
Malus sp.
Mentzelia sp.
Menyanthes sp.
Meum sp.
Morinda sp.
Moringa sp.
Morus sp.
Nerium sp.
Oenothera sp.
Olea sp.
Ononi
s sp.
Orchis sp.
Phyllanthus sp.
Pimpinella sp.
Platanus sp.
Polygala sp.
Primula sp.
Pterocarpus sp.
Rheum sp.
Ribes sp.
Rosa sp.
Ruscus sp.
Ruta sp.
Sambucus sp.
Sanguisorba sp.
Sanicula sp.
Selenic
ereus sp.
Senecio sp.
Serenoa sp.
Solidago sp.
Sophora sp.
Theobroma sp.
Tilia sp.
Uncaria sp.
Urtica sp.
Verbascum sp.
Vinca sp.
Viola sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89270

>  <SMILES>
O=C1[C@]([H])(OC(/C(C[C@@H](C)[C@@]2(C)O)=C\C)=O)CCN(C)C/C=C1/COC2=O

$$$$
C12H18O2
  cdxl220001092517452D

 14 15  0  0  1  0  0  0  0  0999 V2000
   -0.1194   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    0.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  5  4  1  0        0
  5  6  1  1        0
  4  6  1  1        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  1 10  2  0        0
  2 11  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
M  END
>  <Reference Substance (en)>
Sabinyl acetate

>  <Product number>
89271

>  <CAS number>
53833-85-5

>  <Molecular formula>
C12H18O2

>  <Molecular weight>
194.27

>  <Synonyms>
Acetic acid sabinyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Artemisia sp.
Juniperus sp.
Salvia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89271

>  <SMILES>
[H][C@]1(C(COC([C@]2(C)O)=O)=CC3)N3CC[C@]1(OC(/C(CC2=C)=C\C)=O)[H]

$$$$
C16H14O5
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1450    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  1 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Sakuranetin

>  <Product number>
89273

>  <CAS number>
520-29-6

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Synonyms>
4',5-Dihydroxy 7-methoxyflavanone; 7-O-Methylnaringenin; Naringenin 7-O-methyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Eriodictyon sp.
Juglans sp.
Thymus sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89273

>  <SMILES>
OC1=C2C([C@@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C5C4=O)([H])C(C=CC=C7O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=C7C2=O)=CC(C(O)=O)=C1

$$$$
C19H27NO6
  cdxl220001092517452D

 27 28  0  0  1  0  0  0  0  0999 V2000
    1.5900    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2400    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  2  0        0
  5 10  1  6        0
  5 11  1  0        0
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 12 13  1  0        0
 13 14  1  0        0
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 17 18  1  0        0
 18 19  1  0        0
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 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
  2 27  1  0        0
M  END
>  <Reference Substance (en)>
Senkirkin

>  <Product number>
89274

>  <CAS number>
2318-18-5

>  <Molecular formula>
C19H27NO6

>  <Molecular weight>
365.43

>  <Synonyms>
Renardine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89274

>  <SMILES>
OC1=C2C([C@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C5C4=O)([H])C(C=CC=C7O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=C7C2=O)=CC(C(O)=O)=C1

$$$$
C18H23NO5
  cdxl220001092517452D

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    0.0759   -1.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
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M  END
>  <Reference Substance (en)>
Seneciphylline

>  <Product number>
89275

>  <CAS number>
480-81-9

>  <Molecular formula>
C18H23NO5

>  <Molecular weight>
333.39

>  <Synonyms>
Jacodine; alpha-Longilobine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89275

>  <SMILES>
O=C(C=C(C(C=C1OC)=CC=C1OC)O2)C3=C2C=C(C(OC)=C3OC)OC

$$$$
C42H38O20
  cdxl220001092517452D

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  2  3  1  0        0
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  6  7  1  0        0
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M  END
>  <Reference Substance (en)>
Sennoside A

>  <Product number>
89276

>  <CAS number>
81-27-6

>  <Molecular formula>
C42H38O20

>  <Molecular weight>
862.75

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89276

>  <SMILES>
C=CC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C42H38O20
  cdxl220001092517452D

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 55 58  1  0        0
M  END
>  <Reference Substance (en)>
Sennoside B

>  <Product number>
89277

>  <CAS number>
128-57-4

>  <Molecular formula>
C42H38O20

>  <Molecular weight>
862.75

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89277

>  <SMILES>
OC1=CC=C(C2OC(C=C([C@H](OC3=C4C(O)=CC(O)=C3)[C@@H](O)C4=O)C=C5)=C5OC2CO)C=C1OC

$$$$
C20H20O7
  cdxl220001092517452D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0        0
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  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
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M  END
>  <Reference Substance (en)>
Sinensetin

>  <Product number>
89278

>  <CAS number>
2306-27-6

>  <Molecular formula>
C20H20O7

>  <Molecular weight>
372.38

>  <Synonyms>
Pedalitin permethyl ether; 3',4',5,6,7-Pentamethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Chenopodium sp.
Citrus sp.
Orthosiphon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89278

>  <SMILES>
OC[C@@H]([C@H](C1=CC=C(O)C(OC)=C1)O2)C3=C2C(O)=CC([C@@H]([C@H]4O)OC(C=C(O)C=C5O)=C5C4=O)=C3

$$$$
C10H16KNO9S2
  cdxl220001092517452D

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    2.4969    1.0205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    1.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    1.4228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.0474    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  2  0        0
 19 22  1  0        0
  5 19  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  4  5  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  8  9  1  0        0
  9 10  1  0        0
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 13  8  1  0        0
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 10 15  1  6        0
  9 16  1  1        0
 11 17  1  1        0
 14 18  1  0        0
  8  1  1  6        0
M  CHG  2  22  -1  23   1
M  END
>  <Reference Substance (en)>
Sinigrin potassium salt

>  <Product number>
89279

>  <CAS number>
3952-98-5

>  <Molecular formula>
C10H16NO9S2K

>  <Molecular weight>
397.47

>  <Synonyms>
Allylglucosinolate potassium salt; 2-Propenyl glucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Caparis sp.
Crambe sp.
Lepidium sp.
Raphanus sp.
Wasabi sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89279

>  <SMILES>
O[C@@H]1[C@@H](OC(C=C(O)C=C2O)=C2C1=O)C3=C[C@@H]4[C@H](C5=CC(OC)=C(O)C=C5)[C@]6([H])[C@@]3([H])[C@](O)(C4=O)OC6

$$$$
C25H22O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Silybin (A + B mixture)

>  <Product number>
89280

>  <CAS number>
802918-57-6

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89280

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@H](C)CC[C@H](C(C)C)CC)[H]

$$$$
C25H22O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Silychristin

>  <Product number>
89281

>  <CAS number>
33889-69-9

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silymarin II

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89281

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C25H22O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Silydianin

>  <Product number>
89282

>  <CAS number>
29782-68-1

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89282

>  <SMILES>
O=C1[C@@]2([C@H](C)[C@H](O)[C@]([H])(OC3=O)C4=C3CCC[C@]24[H])C[C@@H](C5=COC=C5)O1

$$$$
C29H50O
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
beta-Sitosterol

>  <Product number>
89283

>  <CAS number>
83-46-5

>  <Molecular formula>
C29H50O

>  <Molecular weight>
414.72

>  <Synonyms>
alpha-Dihydrofucosterol; 22,23-Dihydrostigmasterol; 24alpha-Ethylcholesterol; Nimbosterol; alpha-Phytosterol; beta-Sitosterin; Stigmast 5-ene 3beta-ol

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.
Gossypium sp.
Serenoa sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89283

>  <SMILES>
CC(C)[C@]12CC([C@H](C)[C@H]1C2)=O

$$$$
C15H12O7
  cdxl220001092517452D

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 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  1        0
 14 20  1  0        0
  7 21  2  0        0
 13 22  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Taxifolin

>  <Product number>
89284

>  <CAS number>
480-18-2

>  <Molecular formula>
C15H12O7

>  <Molecular weight>
304.26

>  <Synonyms>
Dihydroquercetin; 3,3',4',5,7-Pentahydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Abies sp.
Agrimonia sp.
Callitris sp.
Calluna sp.
Citrus sp.
Drimys sp.
Equisetum sp.
Fagus sp.
Inula sp.
Picea sp.
Pinus sp.
Pseudozuga sp.
Rhododendron sp.
Salix sp.
Silybum sp.
Thuja sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89284

>  <SMILES>
CC1=CC(O)=C(C(C)C)C=C1

$$$$
C19H20O6
  cdxl220001092517452D

 27 31  0  0  1  0  0  0  0  0999 V2000
   -1.6139    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -1.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0        0
  2  3  1  0        0
  4  3  1  6        0
  4  5  1  1        0
  5  6  1  0        0
  6  2  1  0        0
 14  4  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  9 10  2  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  2  0        0
  2 15  1  1        0
  5 20  2  0        0
  7 21  1  1        0
  8 22  1  1        0
  1 23  1  6        0
 14 24  1  6        0
  1 25  1  0        0
 25 26  1  0        0
 10 26  1  0        0
 26 27  2  0        0
M  END
>  <Reference Substance (en)>
Teucrin A

>  <Product number>
89285

>  <CAS number>
12798-51-5

>  <Molecular formula>
C19H20O6

>  <Molecular weight>
344.37

>  <Class>
Isoprenoids

>  <Occurrence>
Teucrium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89285

>  <SMILES>
CC1=C([C@]([H])(/C=C(C)/C(O)=O)CC[C@H]2C)[C@]2([H])CC1

$$$$
C10H16O
  cdxl220001092517452D

 11 12  0  0  1  0  0  0  0  0999 V2000
    0.9674   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  5  4  1  0        0
  5  6  1  1        0
  4  6  1  1        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  2 10  2  0        0
  1 11  1  6        0
M  END
>  <Reference Substance (en)>
(-)-alpha-Thujone

>  <Product number>
89286

>  <CAS number>
546-80-5

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Synonyms>
3-Thujanone

>  <Class>
Isoprenoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Dendranthema sp.
Juniperus sp.
Melilotus sp.
Salvia sp.
Sassafras sp.
Tanacetum sp.
Thuja sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89286

>  <SMILES>
O=C(O[C@H]1[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H]1CO)/C=C/C4=CC(O)=C(O)C=C4

$$$$
C10H14O
  cdxl220001092517452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0722    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
Thymol

>  <Product number>
89287

>  <CAS number>
89-83-8

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Calamintha sp.
Chenopodium sp.
Dendranthema sp.
Ginkgo sp.
Jateorhiza sp.
Lippia sp.
Origanum sp.
Satureja sp.
Tanacetum sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89287

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C15H22O2
  cdxl220001092517452D

 19 20  0  0  1  0  0  0  0  0999 V2000
    1.7969   -1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -1.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    2.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0        0
 17 19  1  0        0
 15 17  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  2  0        0
  4  5  1  0        0
  4  9  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  3 10  1  0        0
  4 11  1  1        0
  9 12  1  6        0
  6 13  1  6        0
  6 14  1  1        0
 14 15  2  0        0
 15 16  1  0        0
M  END
>  <Reference Substance (en)>
Valerenic acid

>  <Product number>
89288

>  <CAS number>
3569-10-6

>  <Molecular formula>
C15H22O2

>  <Molecular weight>
234.34

>  <Class>
Isoprenoids

>  <Occurrence>
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89288

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O

$$$$
C29H36O15
  cdxl220001092517452D

 45 48  0  0  1  0  0  0  0  0999 V2000
    0.2114    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6821    0.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3513    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179    4.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -0.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    2.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -2.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -3.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -1.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  1  7  1  6        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 16  7  1  0        0
  8 18  1  0        0
  4 19  1  1        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 26 28  1  0        0
 25 29  1  0        0
  2 30  1  1        0
  3 31  1  6        0
  6 32  1  1        0
 32 33  1  0        0
  9 34  1  0        0
 30 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 37 41  1  6        0
 39 42  1  6        0
 40 43  1  6        0
 35 44  1  6        0
 38 45  1  1        0
M  END
>  <Reference Substance (en)>
Verbascoside

>  <Product number>
89289

>  <CAS number>
61276-17-3

>  <Molecular formula>
C29H36O15

>  <Molecular weight>
624.60

>  <Synonyms>
Acteoside; Kusaginin

>  <Class>
Phenylpropanes

>  <Occurrence>
Echinacea sp.
Gratiola sp.
Harpagophytum sp.
Jacaranda sp.
Lamium sp.
Leonurus sp.
Olea sp.
Paulownia sp.
Plantago sp.
Rehmannia sp.
Sesamum sp.
Teucrium sp.
Verbascum sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89289

>  <SMILES>
OC1=C(C(/C=C/C2=CC=C(O)C=C2)=O)C(OC)=CC(O)=C1CC=C(C)C

$$$$
C21H20O10
  cdxl220001092517452D

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    0.0008    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21  4  1  6        0
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 23 28  1  6        0
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 22 30  1  1        0
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M  END
>  <Reference Substance (en)>
Vitexin

>  <Product number>
89290

>  <CAS number>
3681-93-4

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Apigenin 8-C-glucoside; 8-C-Glucosylapigenin; Orientoside; 4',5,7-Trihydroxyflavone 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Adonis sp.
Ailanthus sp.
Arum sp.
Cannabis sp.
Capsicum sp.
Carlina sp.
Chamaecytisus sp.
Crataegus sp.
Fagopyrum sp.
Glycine sp.
Glycyrrhiza sp.
Helenium sp.
Hevea sp.
Humulus sp.
Jatropha
 sp.
Lavandula sp.
Lemna sp.
Linum sp.
Lycopus sp.
Lythrum sp.
Ononis sp.
Origanum sp.
Passiflora sp.
Persicaria sp.
Phaseolus sp.
Polygonum sp.
Ruscus sp.
Tamarindus sp.
Trigonella sp.
Viola sp.
Vite
x sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89290

>  <SMILES>
O=C1OC(/C=C/C(C=C2)=CC=C2OC)=CC(OC)=C1

$$$$
C27H30O14
  cdxl220001092517452D

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 36 31  1  0        0
 28 37  1  0        0
 36 38  1  6        0
 35 39  1  6        0
 33 40  1  6        0
 31 41  1  6        0
 34 42  1  1        0
M  END
>  <Reference Substance (en)>
Vitexin 2''-rhamnoside

>  <Product number>
89291

>  <CAS number>
64820-99-1

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.53

>  <Synonyms>
2''-O-Rhamnosylvitexin; 4',5,7-Trihydroxyflavone 8-C-(2''-rhamnosylglucoside)

>  <Class>
Flavonoids

>  <Occurrence>
Avena sp.
Crataegus sp.
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89291

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C2=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC(O)=C2

$$$$
C21H22O5
  cdxl220001092517452D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   -3.9261    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
  5 25  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  2  7  1  0        0
  3  8  1  0        0
  1  9  1  0        0
  4 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
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 15 16  2  0        0
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 10 20  2  0        0
  7 21  1  0        0
 21 22  2  0        0
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M  END
>  <Reference Substance (en)>
Xanthohumol

>  <Product number>
89292

>  <CAS number>
6754-58-1

>  <Molecular formula>
C21H22O5

>  <Molecular weight>
354.40

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89292

>  <SMILES>
CC1=C[C@@]2([H])CC(NC(C=C3)=O)=C3[C@](N)(/C2=C/C)C1

$$$$
C15H14O4
  cdxl220001092517452D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.2961    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  1  2  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  3  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  7 12  2  0        0
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  9 10  1  0        0
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  9 13  2  0        0
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M  END
>  <Reference Substance (en)>
Yangonin

>  <Product number>
89293

>  <CAS number>
500-62-9

>  <Molecular formula>
C15H14O4

>  <Molecular weight>
258.27

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89293

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC(OC)=C(O)C=C2)O3)=O)C3=C1

$$$$
C20H22O8
  cdxl220001092517452D

 28 30  0  0  1  0  0  0  0  0999 V2000
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   -1.0243   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5407    1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -1.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -0.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
  3 16  1  0        0
  1 17  1  0        0
 18 17  1  6        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 20 24  1  6        0
 22 25  1  6        0
 25 26  1  0        0
 21 27  1  1        0
 19 28  1  1        0
M  END
>  <Reference Substance (en)>
trans-Polydatin

>  <Product number>
89312

>  <CAS number>
27208-80-6

>  <Molecular formula>
C20H22O8

>  <Molecular weight>
390.39

>  <Synonyms>
trans-Piceid; trans-Resveratrol 3-beta-D-glucoside; trans-3,4',5-Trihydroxystilbene 3-beta-D-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Picea sp.
Polygonum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89312

>  <SMILES>
OC1=CC=C(C2=C(O)C=CC(CC=C)=C2)C=C1CC=C

$$$$
C15H18N2O
  cdxl220001092517452D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -1.1025    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0165    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    1.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -1.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  7  1  0        0
  8  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  7 12  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
  6 13  1  0        0
  2 14  1  0        0
 10 15  2  0        0
  2 16  1  1        0
  4 16  1  1        0
 16 17  2  0        0
 17 18  1  0        0
  4 19  1  0        0
M  END
>  <Reference Substance (en)>
Huperzine A

>  <Product number>
89313

>  <CAS number>
102518-79-6

>  <Molecular formula>
C15H18N2O

>  <Molecular weight>
242.32

>  <Synonyms>
Kimpukan A; Selagine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Huperzia sp.
Lycopodium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89313

>  <SMILES>
CC1CC(C=C(OCO2)C2=C3OC)=C3C(C(OC)=C(C(OC)=C4)OC)=C4C(OC(C5=CC=CC=C5)=O)C1(O)C

$$$$
C16H12O7
  cdxl220001092517452D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.1355    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4216    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1477   -1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  1 22  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13  1  1  0        0
  1 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 12  1  0        0
 10 12  1  0        0
  2 17  1  0        0
  4 18  1  0        0
  9 19  1  0        0
  8 20  2  0        0
 14 21  1  0        0
M  END
>  <Reference Substance (en)>
Isorhamnetin

>  <Product number>
89314

>  <CAS number>
480-19-3

>  <Molecular formula>
C16H12O7

>  <Molecular weight>
316.27

>  <Synonyms>
Isorhamnetol; 3'-Methoxyquercetin; 3'-Methylquercetin; Quercetin 3'-methyl ether; 3,4',5,7-Tetrahydroxy 3'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achyrocline sp.
Asclepias sp.
Bupleurum sp.
Calendula sp.
Cassia sp.
Cichorium sp.
Cicuta sp.
Croton sp.
Foeniculum sp.
Ginkgo sp.
Glycyrrhiza sp.
Haematoxylum sp.
Haplopappus sp.
Hippophae sp.
Ilex s
p.
Leucanthemum sp.
Menyanthes sp.
Meum sp.
Persicaria sp.
Platanus sp.
Primula sp.
Rhamnus sp.
Sisymbrium sp.
Solidago sp.
Tanacetum sp.
Taxus sp.
Trifolium sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89314

>  <SMILES>
OC1=CC=C(CC=C)C=C1C2=CC(CC=C)=CC=C2O

$$$$
C18H18O2
  cdxl220001092517452D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    2.8857   -0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8813   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  3  7  1  0        0
 11 13  1  0        0
 13 14  1  0        0
 10 15  1  0        0
  4 16  1  0        0
  1 17  1  0        0
 17 18  1  0        0
 14 19  2  0        0
 18 20  2  0        0
M  END
>  <Reference Substance (en)>
Honokiol

>  <Product number>
89315

>  <CAS number>
35354-74-6

>  <Molecular formula>
C18H18O2

>  <Molecular weight>
266.34

>  <Class>
Phenylpropanes

>  <Occurrence>
Magnolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89315

>  <SMILES>
O=C1C2=CC=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C2OC=C1C4=CC=C(O)C=C4

$$$$
C30H32O9
  cdxl220001092517452D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0        0
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  5  6  2  0        0
  6  7  1  0        0
  7 16  2  0        0
 15  8  2  0        0
  8  5  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
  2 20  1  0        0
  4 21  1  0        0
  3 22  1  0        0
  3 23  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 24 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
M  END
>  <Reference Substance (en)>
Schisantherin A

>  <Product number>
89316

>  <CAS number>
58546-56-8

>  <Molecular formula>
C30H32O9

>  <Molecular weight>
536.58

>  <Synonyms>
Gomisin C; Schizantherin A; Wuweizi ester A

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89316

>  <SMILES>
[H]N1C2=CC=CC=C2C(CCN34)=C1C3=NC5=CC=CC=C5C4=O

$$$$
C18H18O2
  cdxl220001092517452D

 20 21  0  0  0  0  0  0  0  0999 V2000
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   -0.4098    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6476    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6442    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4070    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  3  7  1  0        0
 12 13  1  0        0
  2 14  1  0        0
  9 15  1  0        0
  5 16  1  0        0
 15 17  1  0        0
 17 18  2  0        0
 16 19  1  0        0
 19 20  2  0        0
M  END
>  <Reference Substance (en)>
Magnolol

>  <Product number>
89317

>  <CAS number>
528-43-8

>  <Molecular formula>
C18H18O2

>  <Molecular weight>
266.34

>  <Synonyms>
2,2'-Bichavicol

>  <Class>
Phenylpropanes

>  <Occurrence>
Magnolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89317

>  <SMILES>
CC1(C)CCCC2=C1C=CC3=C2C(C(C4=C3OC=C4C)=O)=O

$$$$
C21H20O9
  cdxl220001092517452D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -2.1434   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8576   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5718   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0003    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
 19  6  1  6        0
 14 20  1  0        0
 19 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 19  1  0        0
 21 26  1  1        0
 23 27  1  1        0
 22 28  1  6        0
 24 29  1  6        0
 29 30  1  0        0
M  END
>  <Reference Substance (en)>
Puerarin

>  <Product number>
89318

>  <CAS number>
3681-99-0

>  <Molecular formula>
C21H20O9

>  <Molecular weight>
416.39

>  <Synonyms>
4',7-Dihydroxyisoflavone 8-C-glucoside; Kakonein

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89318

>  <SMILES>
CN1CCC2=C(C(OC(C(OC)=C3)=CC4=C3CCN(C)[C@@]4([H])CC5=CC=C6C=C5)=C(C(OC)=C2)OC)[C@]1([H])CC7=CC=C(C(O6)=C7)OC

$$$$
C18H13N3O
  cdxl220001092517452D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.1332    0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3855    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -0.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9786   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  9  1  0        0
  8  5  1  0        0
  8  9  2  0        0
  8 11  1  0        0
  9 13  1  0        0
 12 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 12 15  1  0        0
 13 14  2  0        0
 14 17  1  0        0
 16 15  1  0        0
 16 17  1  0        0
 16 21  2  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
  7 22  1  0        0
 15 23  2  0        0
M  END
>  <Reference Substance (en)>
Rutaecarpine

>  <Product number>
89319

>  <CAS number>
84-26-4

>  <Molecular formula>
C18H13N3O

>  <Molecular weight>
287.32

>  <Synonyms>
Rhetine; Rutecarpine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Evodia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89319

>  <SMILES>
O=C1C2=C(O)C(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC=CC=C4)=C1

$$$$
C19H18O3
  cdxl220001092517452D

 22 25  0  0  0  0  0  0  0  0999 V2000
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   -1.3800   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9445    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    1.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    1.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 13  1  0        0
  3 18  1  0        0
  3 19  1  0        0
 17 20  1  0        0
 11 21  2  0        0
 12 22  2  0        0
M  END
>  <Reference Substance (en)>
Tanshinone IIA

>  <Product number>
89320

>  <CAS number>
568-72-9

>  <Molecular formula>
C19H18O3

>  <Molecular weight>
294.35

>  <Synonyms>
Dan Shen ketone; Tanshinone II; Tanshinone B

>  <Class>
Quinones

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89320

>  <SMILES>
CC(C)=CCOC1=C(C=CO2)C2=CC3=C1C=CC(O3)=O

$$$$
C38H42N2O6
  cdxl220001092517452D

 48 54  0  0  1  0  0  0  0  0999 V2000
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    1.4325    1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0        0
 43 44  1  0        0
 45 46  1  0        0
 47 48  1  0        0
  9 41  1  0        0
 16 43  1  0        0
 27 45  1  0        0
  8 47  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  2 11  1  0        0
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 23 22  1  0        0
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 26 27  1  0        0
 27 28  2  0        0
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 21 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
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  7 30  1  0        0
 17 38  1  0        0
 35 38  1  0        0
 21 39  1  6        0
  3 40  1  1        0
M  END
>  <Reference Substance (en)>
Tetrandrine

>  <Product number>
89321

>  <CAS number>
518-34-3

>  <Molecular formula>
C38H42N2O6

>  <Molecular weight>
622.76

>  <Synonyms>
Fanchinine; Hanfangchin A; Sinomenine A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Stephania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89321

>  <SMILES>
OCC1=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1

$$$$
C21H18O11
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -0.7130    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4324   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5711   -2.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0        0
 25 30  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
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  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
  2 20  1  0        0
 21 18  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
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 25 26  1  0        0
 26 21  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 23 29  1  6        0
M  END
>  <Reference Substance (en)>
Baicalin

>  <Product number>
89322

>  <CAS number>
21967-41-9

>  <Molecular formula>
C21H18O11

>  <Molecular weight>
446.37

>  <Synonyms>
Baicalein 7-glucuronide; 5,6,7-Trihydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Dendranthema sp.
Plantago sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89322

>  <SMILES>
C[N+]1=CC2=C3C(OCO3)=CC=C2C4=CC=C5C=C6C(OCO6)=CC5=C41.[Cl-]

$$$$
C16H14O4
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0050   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7132    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  4  6  1  0        0
  7  8  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 11  2  0        0
 11 14  1  0        0
 13 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15  8  2  0        0
  7 16  2  0        0
 16 13  1  0        0
  9 17  2  0        0
 15  1  1  0        0
  8 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20  7  1  0        0
M  END
>  <Reference Substance (en)>
Isoimperatorin

>  <Product number>
89323

>  <CAS number>
482-45-1

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Apium sp.
Citrus sp.
Dictamnus sp.
Ruta sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89323

>  <SMILES>
CC(C)[C@@H]1CC[C@H](C)CC1=O

$$$$
C13H18O7
  cdxl220001092517452D

 20 21  0  0  1  0  0  0  0  0999 V2000
    0.6167   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2638    1.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  7  8  1  0        0
  6  9  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 12 16  1  1        0
 10 17  1  1        0
 11 18  1  6        0
 13 19  1  6        0
 17 20  1  0        0
 14  9  1  1        0
M  END
>  <Reference Substance (en)>
Gastrodin

>  <Product number>
89324

>  <CAS number>
62499-27-8

>  <Molecular formula>
C13H18O7

>  <Molecular weight>
286.28

>  <Synonyms>
4-Hydroxybenzyl alcohol 4-O-beta-D-glucoside

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89324

>  <SMILES>
O=C1O[C@]2([H])[C@](C3(O[C@@](OC([C@@H]4O)=O)([H])C54[C@H](C(C)(C)C)[C@@H](O)[C@H]6OC3=O)[C@@]56C2)(O)[C@@H]1C

$$$$
C20H14ClNO4
  cdxl220001092517452D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.4446   -1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2677    1.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    0.2216    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 16  1  2  0        0
  1  4  1  0        0
  3  2  1  0        0
  2 17  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  8  2  0        0
  7  3  2  0        0
  7  8  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  2  0        0
 10  7  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 22  2  0        0
 21 11  2  0        0
 10 15  1  0        0
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 20 16  1  0        0
 21 22  1  0        0
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 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
M  CHG  2  10   1  26  -1
M  END
>  <Reference Substance (en)>
Sanguinarine chloride

>  <Product number>
89327

>  <CAS number>
5578-73-4

>  <Molecular formula>
C20H14NO4Cl

>  <Molecular weight>
367.79

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Chelidonium sp.
Corydalis sp.
Eschscholzia sp.
Sanguinaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89327

>  <SMILES>
C=C1CCC2C(C)(C)C1C2

$$$$
C10H18O
  cdxl220001092517452D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0696   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  6        0
  7  8  1  0        0
  7  9  1  0        0
  6 10  2  0        0
  2 11  1  6        0
M  END
>  <Reference Substance (en)>
Isomenthone

>  <Product number>
89328

>  <CAS number>
491-07-6

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
cis-p-Menthan 3-one

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89328

>  <SMILES>
O=C([C@@](C)(O)CC)O[C@H]1CC[C@@]2(C)[C@@]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3([H])[C@]24C[C@]5([H])[C@@]3(O)[C@@H](OC([C@@H](CC)C)=O)[C@H](O)[C@@]6([H])[C@@]5([H])CN7[C@](CC[C@H](C)C7)([H])[C@@]6(C)O)
([H])[C@@]1(O4)O

$$$$
C20H24O10
  cdxl220001092517452D

 32 37  0  0  1  0  0  0  0  0999 V2000
   -0.9505   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2016    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0685   -1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  1  0        0
  7  8  1  1        0
  8  2  1  0        0
  6  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  7  1  0        0
 10 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
  4 18  2  0        0
 16 19  2  0        0
 14 20  1  6        0
 20 21  1  0        0
 21  6  1  0        0
 17 22  1  1        0
 12 23  1  1        0
 23 24  1  0        0
 23 25  1  0        0
 23 26  1  0        0
 21 27  2  0        0
  1 28  1  6        0
  5 29  1  6        0
 13 30  1  6        0
 10 31  1  6        0
  2 32  1  6        0
M  END
>  <Reference Substance (en)>
Ginkgolide J

>  <Product number>
89329

>  <CAS number>
107438-79-9

>  <Molecular formula>
C20H24O10

>  <Molecular weight>
424.41

>  <Synonyms>
7-Hydroxyginkgolide A

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89329

>  <SMILES>
OC1=C(O)C=CC(CCOC(C[C@H]2/C([C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(OC)=O)=C/C)=O)=C1

$$$$
C10H16
  cdxl220001092517452D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.6699    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  8  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  5  6  2  0        0
  2  7  1  0        0
  7  8  1  0        0
  1  9  1  0        0
  1 10  1  0        0
M  END
>  <Reference Substance (en)>
beta-Pinene

>  <Product number>
89335

>  <CAS number>
127-91-3

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Synonyms>
Nopinene; 2(10)-Pinene; Pseudopinene; Terebenthene

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Agathosma sp.
Ageratum sp.
Amomum sp.
Angelica sp.
Artemisia sp.
Asarum sp.
Cannabis sp.
Chrysanthemum sp.
Cicuta sp.
Collinsonia sp.
Conyza sp.
Dendranthema sp.
Dictamnus sp.
Juniperus sp.

Larix sp.
Lavandula sp.
Magnolia sp.
Picea sp.
Pinus sp.
Pistacia sp.
Ruta sp.
Salvia sp.
Syzygium sp.
Tanacetum sp.
Valeriana sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89335

>  <SMILES>
O[C@H]([C@](C1)([C@H](C)C[C@H]2O)[C@@]2(O)[C@](C3=O)(CO3)[C@](O)(C)[C@@H]1O4)C4=O

$$$$
C41H63NO14
  cdxl220001092517452D

 62 68  0  0  1  0  0  0  0  0999 V2000
   -1.3642    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0618   -2.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 11  9  1  0        0
 12 13  1  0        0
 12 16  1  0        0
 13 14  1  0        0
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 15 17  1  0        0
 16 17  1  0        0
 16 19  1  0        0
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 18 21  1  0        0
 20 19  1  0        0
 20 21  1  0        0
 20 25  1  0        0
 21 22  1  0        0
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 23 24  1  0        0
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  2 26  1  1        0
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 27 29  2  0        0
 28 30  1  0        0
 30 31  1  0        0
 28 32  1  6        0
 28 33  1  1        0
  5 34  1  1        0
  6 35  1  1        0
  3 50  1  1        0
  7 36  1  6        0
 10 37  1  1        0
 12 38  1  6        0
 16 39  1  1        0
 15 40  1  1        0
 14 41  1  6        0
 41 42  1  0        0
 42 43  2  0        0
 17 44  1  6        0
 18 45  1  1        0
 18 46  1  6        0
 21 47  1  6        0
 24 48  1  1        0
  3 49  1  0        0
  9 49  1  6        0
 13 51  1  6        0
 36 52  1  0        0
 52 53  1  0        0
 52 54  2  0        0
 55 42  1  1        0
 55 56  1  0        0
 55 57  1  0        0
 57 58  1  0        0
  8 59  1  6        0
 59 60  1  0        0
 60 61  1  0        0
 60 62  2  0        0
M  END
>  <Reference Substance (en)>
Protoveratrine A

>  <Product number>
89336

>  <CAS number>
143-57-7

>  <Molecular formula>
C41H63NO14

>  <Molecular weight>
793.95

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89336

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C25H32O13
  cdxl220001092517452D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -4.2808    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4243    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0032    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1411    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966    1.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2836   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5688   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5688   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9980   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -3.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    2.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0        0
 24 38  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 11  1  6        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
  1 18  1  0        0
  2 19  1  0        0
 10 20  2  0        0
 13 21  2  0        0
 21 22  1  0        0
 14 23  1  1        0
 17 24  1  0        0
 24 25  2  0        0
 23 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 26 32  1  6        0
 31 33  1  6        0
 29 34  1  6        0
 30 35  1  1        0
 28 36  1  1        0
 36 37  1  0        0
M  END
>  <Reference Substance (en)>
Oleuropein

>  <Product number>
89338

>  <CAS number>
32619-42-4

>  <Molecular formula>
C25H32O13

>  <Molecular weight>
540.52

>  <Class>
Isoprenoids

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89338

>  <SMILES>
O[C@@H]1C[C@@H](C2(C3N4CC)[C@]([H])([C@H](C3[C@@]([C@]5([H])[C@@](C6)2[H])(OC(C)=O)[C@@H](O)[C@@H]([C@]6(O)[C@@H]5OC(C7=CC=CC=C7)=O)OC)OC)[C@](C4)1COC)OC

$$$$
C15H20O8
  cdxl220001092517452D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -0.4679    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    1.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    1.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3770   -1.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -1.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -1.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  1  9  1  6        0
  5  9  1  6        0
  8 10  1  1        0
  7 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  2  1  0        0
  3 15  1  6        0
  3 16  1  1        0
 16 17  1  0        0
 15 17  1  0        0
 15 18  2  0        0
  4 19  1  6        0
  4 20  1  1        0
 12 21  1  1        0
 14 22  1  6        0
  2 23  1  6        0
M  END
>  <Reference Substance (en)>
Anisatin

>  <Product number>
89345

>  <CAS number>
5230-87-5

>  <Molecular formula>
C15H20O8

>  <Molecular weight>
328.32

>  <Class>
Isoprenoids

>  <Occurrence>
Illicium sp.
Juniperus sp.
Persicaria sp.
Saxifraga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89345

>  <SMILES>
C[C@]1(C[C@H](O)[C@]2([H])[C@]3(C)O[C@H](C(C)(C)O)CC3)[C@]4([H])C[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]6([H])C(C)(C)[C@@H](O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)CO7)CC[C@]6(C8)[C@]48
CC[C@@]12C

$$$$
C21H20O11
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.6729    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3346    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9606   -0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 19  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 26 29  1  6        0
 24 30  1  1        0
 25 31  1  1        0
 27 32  1  1        0
M  END
>  <Reference Substance (en)>
Quercitrin

>  <Product number>
89346

>  <CAS number>
522-12-3

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone 3-rhamnoside; Quercetin 3-rhamnoside; Quercimelin; Quercitroside; 3-O-Rhamnosylquercetin

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Acer sp.
Aesculus sp.
Akebia sp.
Arbutus sp.
Arctostaphylos sp.
Arum sp.
Aspalathus sp.
Begonia sp.
Betula sp.
Callitris sp.
Castanea sp.
Ceanothus sp.
Cichorium sp.
Cornus sp.
Epilobium sp
.
Erythroxylum sp.
Eucalyptus sp.
Eugenia sp.
Euphorbia sp.
Fagopyrum sp.
Fagus sp.
Fallopia sp.
Fragaria sp.
Ginkgo sp.
Gossypium sp.
Hamamelis sp.
Harungana sp.
Hydrophyllum sp.
Hypericum sp.
Illici
um sp.
Juglans sp.
Leonurus sp.
Liquidambar sp.
Lycopus sp.
Malus sp.
Marsdenia sp.
Mentha sp.
Olea sp.
Ononis sp.
Persicaria sp.
Phyllanthus sp.
Polygonum sp.
Potentilla sp.
Quercus sp.
Rheum sp.
Rhu
s sp.
Ribes sp.
Ricinus sp.
Rosa sp.
Salix sp.
Senecio sp.
Solidago sp.
Stevia sp.
Thuja sp.
Tilia sp.
Vaccinium sp.
Vincetoxicum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89346

>  <SMILES>
CC(C=C1O)=CC2=C1C(C3=C(O)C=CC=C3C2=O)=O

$$$$
C34H47NO11
  cdxl220001092517452D

 49 55  0  0  1  0  0  0  0  0999 V2000
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   -0.8140    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Aconitine

>  <Product number>
89376

>  <CAS number>
302-27-2

>  <Molecular formula>
C34H47NO11

>  <Molecular weight>
645.75

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89376

>  <SMILES>
CC1(C)[C@@](CC([C@@]2(C)[C@@]34[C@H](O4)C(O[C@@H](C5=COC=C5)[C@]3(C)CC[C@@]26[H])=O)=O)([H])[C@]67[C@@](CC(OC7)=O)([H])O1

$$$$
C41H68O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Astragaloside IV

>  <Product number>
89377

>  <CAS number>
84687-43-4

>  <Molecular formula>
C41H68O14

>  <Molecular weight>
784.99

>  <Synonyms>
Astrasieversianin XIV; Astraversianin XIV; Cyclosieversioside F

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89377

>  <SMILES>
C[C@]12CC[C@H](O)C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])CC(C)(C)CC5)[C@@]3(C)CC[C@]45C(O)=O

$$$$
C15H10O4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Chrysophanol

>  <Product number>
89378

>  <CAS number>
481-74-3

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Synonyms>
Chrysophanic acid; 1,8-Dihydroxy 3-methyl 9,10-anthraquinone; 3-Methylchrysazin

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.
Asphodelus sp.
Cassia sp.
Fallopia sp.
Harungana sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89378

>  <SMILES>
[H][C@]12O[C@]3(C)[C@](C4)(O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@]1(COC(C6=CC=CC=C6)=O)[C@]4([H])[C@@](O)(C3)O2

$$$$
C26H30O8
  cdxl220001092517452D

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 15 16  1  0        0
 15 17  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 15  1  6        0
  2 22  1  0        0
  2 23  1  0        0
 19 24  2  0        0
 16 25  1  1        0
  1 26  1  1        0
 17 27  1  1        0
 13 28  2  0        0
  8 29  1  1        0
  6 30  2  0        0
  7 31  1  6        0
  9 31  1  6        0
 12 32  1  6        0
  4 33  1  1        0
 36 37  1  0        0
 34 35  2  0        0
 33 34  1  0        0
 35 36  1  0        0
 37 33  2  0        0
M  END
>  <Reference Substance (en)>
Limonin

>  <Product number>
89379

>  <CAS number>
1180-71-8

>  <Molecular formula>
C26H30O8

>  <Molecular weight>
470.52

>  <Synonyms>
Citrolimonin; Dictamnolactone; Evodin; Obaculactone

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Dictamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89379

>  <SMILES>
O=C(C1=C2C=C(C=C1O)C(O)=O)C3=C(O)C=CC=C3C2=O

$$$$
C30H48O3
  cdxl220001092517452D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.8529   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1402   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4311   -2.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7084   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 18 34  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 21 26  1  0        0
 21 27  1  0        0
  6 28  1  6        0
  3 29  1  0        0
  3 30  1  0        0
  2 31  1  1        0
 14 32  1  6        0
  9 33  1  6        0
M  END
>  <Reference Substance (en)>
Oleanolic acid

>  <Product number>
89383

>  <CAS number>
508-02-1

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Synonyms>
Astrantiagenin C; Caryophyllin; Giganteumgenin C; Gledigenin 1; Virgaureagenin B

>  <Class>
Isoprenoids

>  <Occurrence>
Acacia sp.
Achyranthes sp.
Aerva sp.
Akebia sp.
Calendula sp.
Centaurium sp.
Corchorus sp.
Crataegus sp.
Eleutherococcus sp.
Epilobium sp.
Ficus sp.
Foeniculum sp.
Guaiacum sp.
Hedera sp.
Ilex sp.
Jac
aranda sp.
Lavandula sp.
Luffa sp.
Maytenus sp.
Melissa sp.
Myrtillocactus sp.
Nardostachys sp.
Nerium sp.
Olea sp.
Passiflora sp.
Polygala sp.
Putranjiva sp.
Rhododendron sp.
Rosa sp.
Rosmarinus sp.

Salvia sp.
Sambucus sp.
Satureja sp.
Shorea sp.
Strychnos sp.
Syzygium sp.
Terminalia sp.
Thymus sp.
Urtica sp.
Vaccinium sp.
Viscum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89383

>  <SMILES>
OC(CNC)C1=CC=C(O)C=C1

$$$$
C23H28O11
  cdxl220001092517452D

 37 42  0  0  1  0  0  0  0  0999 V2000
    0.8609    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -0.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -0.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    2.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -1.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    0.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -2.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  6        0
  7 10  1  0        0
  8 11  1  6        0
  2 12  1  0        0
  1 13  1  0        0
  8 13  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  1  0        0
  4 23  1  6        0
  1 24  1  6        0
  7 25  1  1        0
  2 25  1  1        0
 26 24  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 26 32  1  1        0
 27 33  1  1        0
 29 34  1  1        0
 28 35  1  6        0
 30 36  1  6        0
 36 37  1  0        0
M  END
>  <Reference Substance (en)>
Paeoniflorin

>  <Product number>
89384

>  <CAS number>
23180-57-6

>  <Molecular formula>
C23H28O11

>  <Molecular weight>
480.47

>  <Class>
Isoprenoids

>  <Occurrence>
Paeonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89384

>  <SMILES>
OCC1=CC(C2=C(C(C[C@@H](C(C)(C)O)O3)=C3C=C2O1)OC)=O

$$$$
C15H8O6
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.8601    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 12 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
  4 17  1  0        0
 14 18  1  0        0
M  END
>  <Reference Substance (en)>
Rhein

>  <Product number>
89385

>  <CAS number>
478-43-3

>  <Molecular formula>
C15H8O6

>  <Molecular weight>
284.23

>  <Synonyms>
Cassic acid; Chrysazin 3-carboxylic acid; Monorhein; Rheic acid; Rhubarb yellow

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Fallopia sp.
Haplopappus sp.
Polygonum sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89385

>  <SMILES>
O[C@@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)([H])[C@@]1(C)C(O)=O

$$$$
C9H13NO2
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0852    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    0.4631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  3  9  1  0        0
  7 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
M  END
>  <Reference Substance (en)>
Synephrine

>  <Product number>
89386

>  <CAS number>
94-07-5

>  <Molecular formula>
C9H13NO2

>  <Molecular weight>
167.21

>  <Synonyms>
Sympaethamine; Sympathol

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Citrus sp.
Evodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89386

>  <SMILES>
OC1=CC=C(CCO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1

$$$$
C16H18O6
  cdxl220001092517452D

 22 24  0  0  1  0  0  0  0  0999 V2000
    0.6879    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    1.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -1.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    1.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  3 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
  7 13  2  0        0
  2 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16  1  1  0        0
 15 17  1  6        0
 17 18  1  0        0
 17 19  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Cimifugin

>  <Product number>
89387

>  <CAS number>
37921-38-3

>  <Molecular formula>
C16H18O6

>  <Molecular weight>
306.32

>  <Synonyms>
Cimitin

>  <Class>
Phenylpropanes

>  <Occurrence>
Cimicifuga sp.
Saposhnikovia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89387

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)C=C1.[Cl-]

$$$$
C30H48O3
  cdxl220001092517452D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.5120   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5412   -2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -2.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -3.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -3.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
  3 34  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
  9 25  1  6        0
  5 26  1  1        0
 18 27  1  1        0
 17 28  1  1        0
 10 29  1  1        0
 14 30  1  6        0
  6 31  1  6        0
 22 32  1  1        0
 21 33  1  6        0
M  END
>  <Reference Substance (en)>
beta-Boswellic acid

>  <Product number>
89454

>  <CAS number>
631-69-6

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89454

>  <SMILES>
O=C1[C@@]2(C)[C@]3([H])C=C(O)C(C(C)(C)C3=CC[C@@]2([H])[C@](C)(C[C@@H](O)[C@]4([H])C(C(/C=C/C(O)(C)C)=O)(C)O)[C@]4(C)C1)=O

$$$$
C14H20O7
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
    1.4301    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -1.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -1.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 13 17  1  1        0
 11 18  1  1        0
 12 19  1  6        0
 14 20  1  6        0
 18 21  1  0        0
 15 10  1  1        0
M  END
>  <Reference Substance (en)>
Salidroside

>  <Product number>
89462

>  <CAS number>
10338-51-9

>  <Molecular formula>
C14H20O7

>  <Molecular weight>
300.31

>  <Synonyms>
Rhodioloside; Rhodosin; Tyrosol alpha-(beta-D-glucopyranoside)

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Cornus sp.
Rhodiola sp.
Salix sp.
Strychnos sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89462

>  <SMILES>
C=CCS(C[C@H](N)C(O)=O)=O

$$$$
C21H21ClO11
  cdxl220001092517452D

 33 35  0  0  1  0  0  0  0  0999 V2000
   -2.5032    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.8584    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0740    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7796    3.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7913   -0.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    1.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3679   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -3.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    2.7492    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  6        0
 22 30  1  1        0
 28 31  1  0        0
 13 32  1  0        0
M  CHG  2  10   1  33  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-galactoside chloride

>  <Product number>
89463

>  <CAS number>
27661-36-5

>  <Molecular formula>
C21H21O11Cl

>  <Molecular weight>
484.84

>  <Synonyms>
Ideain chloride

>  <Class>
Flavonoids

>  <Occurrence>
Arbutus sp.
Chaenomeles sp.
Cornus sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89463

>  <SMILES>
OC1[C@](COC(C2=CC(O)=C(O)C(O)=C2)=O)(O)[C@H](O)[C@@H](COC(C3=CC(O)=C(O)C(O)=C3)=O)O1

$$$$
C30H42O7
  cdxl220001092517452D

 40 43  0  0  1  0  0  0  0  0999 V2000
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   -3.6713   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5420   -1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8215   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    0.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -1.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 40  1  1        0
M  END
>  <Reference Substance (en)>
Cucurbitacin I

>  <Product number>
89464

>  <CAS number>
2222-07-3

>  <Molecular formula>
C30H42O7

>  <Molecular weight>
514.66

>  <Synonyms>
Elatericin B

>  <Class>
Isoprenoids

>  <Occurrence>
Bryonia sp.
Citrullus sp.
Gratiola sp.
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89464

>  <SMILES>
OC1=CC=CC(CCCCCCC/C=C\CCCCCC)=C1C(O)=O.OC2=CC=CC(CCCCCCCCCCCCC)=C2C(O)=O.CCCCCC/C=C\CCCCCCCCCC3=C(C(O)=CC=C3)C(O)=O

$$$$
C6H11NO3S
  cdxl220001092517452D

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  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  2  0        0
  6  8  1  6        0
M  END
>  <Reference Substance (en)>
L-(±)-Alliin

>  <Product number>
89470

>  <CAS number>
17795-26-5

>  <Molecular formula>
C6H11NO3S

>  <Molecular weight>
177.22

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Allium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89470

>  <SMILES>
O=C1C=C(C)OC2=C1C(OC)=C(C=CO3)C3=C2OC

$$$$
C20H20O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Hamamelitannin

>  <Product number>
89473

>  <CAS number>
469-32-9

>  <Molecular formula>
C20H20O14

>  <Molecular weight>
484.37

>  <Synonyms>
2',5'-Di-O-galloyl D-hamamelose

>  <Class>
Tannins

>  <Occurrence>
Castanea sp.
Hamamelis sp.
Sanguisorba sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89473

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(C=C3)OC)=C1

$$$$
C66H104O9
  cdxl220001092517452D

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 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 73 74  2  0        0
 73 75  1  0        0
 64 73  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  2  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 62 63  2  0        0
 63 64  1  0        0
 64 65  2  0        0
 65 66  1  0        0
 66 67  2  0        0
 67 62  1  0        0
 63 68  1  0        0
 65 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 49  1  0        0
M  END
>  <Reference Substance (en)>
Ginkgolic acids RN

>  <Product number>
89480

>  <CAS number>
-

>  <Molecular formula>
-

>  <Molecular weight>
-

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89480

>  <SMILES>
O[C@@]1(C)[C@@]2([H])CC[C@]3([H])[C@@]([H])(C[C@@]4([H])[C@@]3([H])C[C@H](O)[C@]5([H])[C@]4(C)CC[C@H](O)C5)[C@]2([H])CN6[C@@]1([H])CC[C@H](C)C6

$$$$
C14H12O5
  cdxl220001092517452D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.7008    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
 18 19  1  0        0
  8 16  1  0        0
  7 18  1  0        0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  9  1  0        0
  3 14  2  0        0
  1 15  1  0        0
M  END
>  <Reference Substance (en)>
Khellin

>  <Product number>
89481

>  <CAS number>
82-02-0

>  <Molecular formula>
C14H12O5

>  <Molecular weight>
260.25

>  <Class>
Phenylpropanes

>  <Occurrence>
Ammi sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89481

>  <SMILES>
COC1=C(C=[N+](CCC2=C3C=C4C(OCO4)=C2)C3=C5)C5=CC=C1OC.[Cl-]

$$$$
C16H12O5
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5025   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5012    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3657   -2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 14 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Acacetin

>  <Product number>
89482

>  <CAS number>
480-44-4

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Apigenin 4'-methyl ether; Buddleoflavonol; 5,7-Dihydroxy 4'-methoxyflavone; Linarigenin; 4'-Methylapigenin

>  <Class>
Flavonoids

>  <Occurrence>
Ammi sp.
Dendranthema sp.
Lavandula sp.
Tanacetum sp.
Teucrium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89482

>  <SMILES>
[H][C@@]12C[C@H](C[C@@]3([H])NCCC(C=C4OC)=C3C=C4OC)[C@@H](CC)CN1CCC5=C2C=C(C(OC)=C5)OC

$$$$
C27H45NO3
  cdxl220001092517452D

 39 44  0  0  1  0  0  0  0  0999 V2000
    0.8115   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    1.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5896   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0255   -2.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -1.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  1  5  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  6  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
  7 15  1  1        0
  5 16  1  1        0
  7 17  1  6        0
  2 18  1  6        0
  1 19  1  6        0
 10 20  1  6        0
 13 21  1  1        0
  6 22  1  6        0
  1 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  2  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 26 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 27  1  0        0
 32 34  1  1        0
 26 35  1  1        0
 27 36  1  6        0
 24 37  1  6        0
 28 38  1  6        0
 25 39  1  1        0
M  END
>  <Reference Substance (en)>
Peimine

>  <Product number>
89486

>  <CAS number>
23496-41-5

>  <Molecular formula>
C27H45NO3

>  <Molecular weight>
431.66

>  <Synonyms>
Dihydroisoimperialine; Verticine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Fritillaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89486

>  <SMILES>
COC1=CC2=C(C=C1OC)CC[N+]3=CC4=C(C(OC)=CC=C4C=C32)OC.[Cl-]

$$$$
C20H18ClNO4
  cdxl220001092517452D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   -1.7329   -1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3041   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.8637    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1202   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1167    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5480    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5475    1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    1.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -1.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -1.5059    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  3 22  1  0        0
  2 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 18  2  0        0
 17 16  2  0        0
 16 13  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
M  CHG  2  10   1  26  -1
M  END
>  <Reference Substance (en)>
Berberine chloride dihydrate

>  <Product number>
89487

>  <CAS number>
5956-60-5

>  <Molecular formula>
C20H18NO4Cl × 2 H2O

>  <Molecular weight>
407.85

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anamirta sp.
Aquilegia sp.
Berberis sp.
Chelidonium sp.
Corydalis sp.
Eschscholzia sp.
Hydrastis sp.
Mahonia sp.
Sanguinaria sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89487

>  <SMILES>
NCC(ON1)=CC1=O

$$$$
C29H40N2O4
  cdxl220001092517452D

 37 41  0  0  1  0  0  0  0  0999 V2000
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   -0.3544   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -2.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    3.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    2.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    2.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    1.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 32 33  1  0        0
 34 35  1  0        0
 36 37  1  0        0
 12 30  1  0        0
 13 32  1  0        0
 27 34  1  0        0
 26 36  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  6  1  0        0
  5  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6 10  1  0        0
  9  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
  6 15  1  1        0
  4 16  1  1        0
 16 17  1  0        0
  1 18  1  6        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 19  1  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 24  1  0        0
 19 29  1  1        0
M  END
>  <Reference Substance (en)>
Emetine dihydrochloride

>  <Product number>
89489

>  <CAS number>
316-42-7

>  <Molecular formula>
C29H40N2O4 × 2 HCl

>  <Molecular weight>
553.57

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cephaelis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89489

>  <SMILES>
OC1=CC=C(/C=C/C(O)=O)C=C1

$$$$
C21H22ClNO4
  cdxl220001092517452D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.4916   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -1.0376    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0796   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    1.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -1.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -0.9751    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 17 19  1  0        0
 16 21  1  0        0
  2 23  1  0        0
  3 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
M  CHG  2  10   1  27  -1
M  END
>  <Reference Substance (en)>
Palmatine chloride

>  <Product number>
89490

>  <CAS number>
10605-02-4

>  <Molecular formula>
C21H22NO4Cl

>  <Molecular weight>
387.86

>  <Synonyms>
Fibrauretin chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anamirta sp.
Berberis sp.
Corydalis sp.
Jateorhiza sp.
Mahonia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89490

>  <SMILES>
OC1=CC2=C(C(C(O)=C(C3=CC=CC=C3)O2)=O)C(O)=C1

$$$$
C4H6N2O2
  cdxl220001092517452D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.5335   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  2  6  1  0        0
  6  7  1  0        0
  5  8  2  0        0
M  END
>  <Reference Substance (en)>
Muscimol

>  <Product number>
89495

>  <CAS number>
2763-96-4

>  <Molecular formula>
C4H6N2O2

>  <Molecular weight>
114.10

>  <Synonyms>
Agarine; Pantherine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amanita sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89495

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)C=C1O.[Cl-]

$$$$
C9H8O3
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.7820   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -1.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
  9 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  2  0        0
M  END
>  <Reference Substance (en)>
trans-p-Coumaric acid

>  <Product number>
89498

>  <CAS number>
501-98-4

>  <Molecular formula>
C9H8O3

>  <Molecular weight>
164.16

>  <Synonyms>
trans-4-Hydroxycinnamic acid; (E)-3-(4-Hydroxyphenyl)acrylic acid; Naringeninic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Agropyron sp.
Ailanthus sp.
Anagallis sp.
Ananas sp.
Apium sp.
Aristolochia sp.
Avena sp.
Bupleurum sp.
Calendula sp.
Calluna sp.
Camellia sp.
Catalpa sp.
Cichorium sp.
Cinnamomum sp.
Cit
rus sp.
Cocos sp.
Consolida sp.
Curcuma sp.
Cyamopsis sp.
Dracunculus sp.
Drimys sp.
Ephedra sp.
Euphorbia sp.
Hedera sp.
Hippophae sp.
Humulus sp.
Hypoxis sp.
Illicium sp.
Lamium sp.
Larix sp.
Linum 
sp.
Lycopodium sp.
Lycopus sp.
Malus sp.
Melissa sp.
Mentha sp.
Musa sp.
Oenothera sp.
Olea sp.
Ononis sp.
Orchis sp.
Persicaria sp.
Phyllanthus sp.
Platanus sp.
Polygonum sp.
Potentilla sp.
Pterocarp
us sp.
Punica sp.
Rheum sp.
Rhododendron sp.
Ricinus sp.
Rosa sp.
Rosmarinus sp.
Salvia sp.
Sambucus sp.
Sanguisorba sp.
Scrophularia sp.
Secale sp.
Sesamum sp.
Sinapis sp.
Solanum sp.
Syzygium sp.
Te
coma sp.
Tilia sp.
Trifolium sp.
Trigonella sp.
Urtica sp.
Verbascum sp.
Vitis sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89498

>  <SMILES>
OC1=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1

$$$$
C15H10O5
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1343    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  0        0
  7 20  2  0        0
M  END
>  <Reference Substance (en)>
Galangin

>  <Product number>
89505

>  <CAS number>
548-83-4

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
Norizalpinin; 3,5,7-Trihydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achyrocline sp.
Callitris sp.
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89505

>  <SMILES>
CN1CCC2=CC3=C(OCO3)C=C2[C@]1([H])[C@@]4(C(C=CC(OC)=C5OC)=C5C(O4)=O)[H]

$$$$
C21H21ClO12
  cdxl220001092517452D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -2.5031    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.4488    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0740    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -2.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -3.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -3.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    2.3395    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  6        0
 22 30  1  1        0
 28 31  1  0        0
 13 32  1  0        0
 15 33  1  0        0
M  CHG  2  10   1  34  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3-galactoside chloride

>  <Product number>
89506

>  <CAS number>
28500-00-7

>  <Molecular formula>
C21H21O12Cl

>  <Molecular weight>
500.84

>  <Synonyms>
Empetrin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Arbutus sp.
Cornus sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89506

>  <SMILES>
C=C[C@@H]1C2=CCOC(C2=CO[C@H]1O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=O

$$$$
C12H16O7
  cdxl220001092517452D

 19 20  0  0  1  0  0  0  0  0999 V2000
    0.9718   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -1.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    0.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    1.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    2.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  6  8  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 11 15  1  1        0
  9 16  1  1        0
 10 17  1  6        0
 12 18  1  6        0
 16 19  1  0        0
 13  8  1  1        0
M  END
>  <Reference Substance (en)>
Arbutin

>  <Product number>
89510

>  <CAS number>
497-76-7

>  <Molecular formula>
C12H16O7

>  <Molecular weight>
272.26

>  <Synonyms>
Hydroquinone beta-D-glucopyranoside; 
p-Hydroxyphenyl beta-D-glucoside

>  <Class>
Quinones

>  <Occurrence>
Antennaria sp.
Arbutus sp.
Arctostaphylos sp.
Bergenia sp.
Calluna sp.
Chimaphila sp.
Erica sp.
Origanum sp.
Picrasma sp.
Rhododendron sp.
Sedum sp.
Vaccinium sp.
Viburnum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89510

>  <SMILES>
O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H]2C=C

$$$$
C21H21NO6
  cdxl220001092517452D

 30 34  0  0  1  0  0  0  0  0999 V2000
    0.0309   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -1.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -2.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0269    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    1.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0        0
 29 30  1  0        0
 25 27  1  0        0
 24 29  1  0        0
  2  3  2  0        0
  2  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  3  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  1  1  0        0
 10 12  1  0        0
 11 13  1  1        0
  1 14  1  6        0
  3 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  2  1  0        0
  1 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  1  1  0        0
 18 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 19  1  0        0
 20 26  2  0        0
M  END
>  <Reference Substance (en)>
Hydrastine

>  <Product number>
89511

>  <CAS number>
118-08-1

>  <Molecular formula>
C21H21NO6

>  <Molecular weight>
383.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Hydrastis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89511

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CC[C@@H](C)C(C)C

$$$$
C16H20O10
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -3.2082    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2082   -0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  2  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  1        0
 11 12  2  0        0
  3 13  2  0        0
  9 14  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
 15 21  1  6        0
 20 22  1  6        0
 18 23  1  6        0
 17 24  1  1        0
 19 25  1  1        0
 24 26  1  0        0
M  END
>  <Reference Substance (en)>
Gentiopicroside

>  <Product number>
89512

>  <CAS number>
20831-76-9

>  <Molecular formula>
C16H20O9

>  <Molecular weight>
356.33

>  <Synonyms>
Gentiopicrin

>  <Class>
Isoprenoids

>  <Occurrence>
Centaurium sp.
Gentiana sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89512

>  <SMILES>
O=C1C=CC2=CC(OC)=C(O)C=C2O1

$$$$
C16H22O10
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -3.2089    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -0.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    0.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    1.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  3 11  2  0        0
  5 12  1  6        0
 10 13  1  1        0
 13 14  2  0        0
  9 15  1  6        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 16 22  1  1        0
 17 23  1  1        0
 19 24  1  1        0
 18 25  1  6        0
 20 26  1  6        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Swertiamarine

>  <Product number>
89513

>  <CAS number>
17388-39-5

>  <Molecular formula>
C16H22O10

>  <Molecular weight>
374.35

>  <Synonyms>
Swertiamaroside

>  <Class>
Isoprenoids

>  <Occurrence>
Centaurium sp.
Gentiana sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89513

>  <SMILES>
C[C@H]1C[C@@H](O)[C@H](C(C)C)CC1

$$$$
C28H48O
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -3.7112   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  1  1        0
  5 19  1  1        0
  9 20  1  1        0
 12 21  1  1        0
 17 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  1  0        0
 25 29  1  1        0
 10 30  1  6        0
 11 31  1  6        0
 17 32  1  6        0
 22 33  1  6        0
M  END
>  <Reference Substance (en)>
Campesterol

>  <Product number>
89514

>  <CAS number>
474-62-4

>  <Molecular formula>
C28H48O

>  <Molecular weight>
400.68

>  <Synonyms>
Campesterin; 24alpha-Methylcholesterol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Aesculus sp.
Aleurites sp.
Anacyclus sp.
Arctium sp.
Asphodelus sp.
Brassica sp.
Calendula sp.
Canna sp.
Cardiospermum sp.
Cassia sp.
Casuarina sp.
Centaurium sp.
Citrus sp.
Commiphora sp.
C
ucurbita sp.
Dendranthema sp.
Euphorbia sp.
Fraxinus sp.
Ginkgo sp.
Glycine sp.
Hedera sp.
Helianthus sp.
Illicium sp.
Ilex sp.
Jatropha sp.
Lactuca sp.
Larix sp.
Lindera sp.
Lupinus sp.
Lycium sp.
Ly
copodium sp.
Mallotus sp.
Marchantia sp.
Musa sp.
Myristica sp.
Olea sp.
Ononis sp.
Persea sp.
Quercus sp.
Rehmannia sp.
Ruscus sp.
Sambucus sp.
Sesamum sp.
Shorea sp.
Silybum sp.
Sinapis sp.
Syzygium
 sp.
Tanacetum sp.
Taraxacum sp.
Triticum sp.
Tussilago sp.
Ulmus sp.
Urginea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89514

>  <SMILES>
NC(NC(N1)C(NC1=O)=O)=O

$$$$
C10H8O4
  cdxl220001092517452D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.4294    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
  2 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  1 12  1  0        0
M  END
>  <Reference Substance (en)>
Scopoletin

>  <Product number>
89516

>  <CAS number>
92-61-5

>  <Molecular formula>
C10H8O4

>  <Molecular weight>
192.17

>  <Synonyms>
Buxuletin; Chrysatropic acid; Escopoletin; Esculetin 6-methyl ether; Gelseminic acid; 7-Hydroxy 6-methoxycoumarin; 6-Methylesculetin; Murrayetin

>  <Class>
Phenylpropanes

>  <Occurrence>
Achillea sp.
Aesculus sp.
Anethum sp.
Angelica sp.
Apium sp.
Artemisia sp.
Atractylodes sp.
Atropa sp.
Avena sp.
Baptisia sp.
Bidens sp.
Calendula sp.
Capsicum sp.
Chamaemelum sp.
Chrysanthemum sp.
Ci
chorium sp.
Coriandrum sp.
Datura sp.
Dictamnus sp.
Euphorbia sp.
Ficus sp.
Foeniculum sp.
Fraxinus sp.
Galium sp.
Gelsemium sp.
Glycyrrhiza sp.
Heracleum sp.
Ipomoea sp.
Leucanthemum sp.
Lycium sp.
M
elilotus sp.
Mentzelia sp.
Morinda sp.
Olea sp.
Passiflora sp.
Picrasma sp.
Pimpinella sp.
Polygonum sp.
Potentilla sp.
Sapium sp.
Solanum sp.
Stellera sp.
Sterculia sp.
Tanacetum sp.
Trigonella sp.
U
rtica sp.
Viburnum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89516

>  <SMILES>
CC(C)/C=C/CCCCC(NCC1=CC(OC)=C(O)C=C1)=O

$$$$
C10H20O
  cdxl220001092517452D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0696   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  1        0
  5  8  1  6        0
  8  9  1  0        0
  8 10  1  0        0
  6 11  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Menthol

>  <Product number>
89517

>  <CAS number>
2216-51-5

>  <Molecular formula>
C10H20O

>  <Molecular weight>
156.27

>  <Synonyms>
Levomenthol

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.
Ruta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89517

>  <SMILES>
O=C1C2=CC=CC=C2C(C(O)=C1CC=C(C)C)=O

$$$$
C4H6N4O3
  cdxl220001092517452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.3236   -0.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  2 10  2  0        0
  5 11  2  0        0
M  END
>  <Reference Substance (en)>
Allantoin

>  <Product number>
89518

>  <CAS number>
97-59-6

>  <Molecular formula>
C4H6N4O3

>  <Molecular weight>
158.12

>  <Synonyms>
Cordianine; Glyoxyldiureide; 5-Ureidohydantoin

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Acer sp.
Aesculus sp.
Anchusa sp.
Aristolochia sp.
Borago sp.
Calendula sp.
Lithospermum sp.
Platanus sp.
Pulmonaria sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89518

>  <SMILES>
OC1=CC=CC(CCCCCCC/C=C\CCCCCC)=C1C(O)=O

$$$$
C18H27NO3
  cdxl220001092517452D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.9263   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -1.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
  9 18  2  0        0
  2 19  1  0        0
 16 20  1  0        0
M  END
>  <Reference Substance (en)>
Capsaicin

>  <Product number>
89520

>  <CAS number>
404-86-4

>  <Molecular formula>
C18H27NO3

>  <Molecular weight>
305.42

>  <Synonyms>
8-Methyl N-vanillyl 6-nonenamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89520

>  <SMILES>
O[C@H]([C@]1([H])[C@]([H])(C(OC1)=O)[C@@H]2C3=CC(OC)=C(C(OC)=C3)OC)C4=C2C=C5C(OCO5)=C4

$$$$
C15H14O3
  cdxl220001092517452D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.8618    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
  7 12  2  0        0
  9 13  1  0        0
 13 14  1  0        0
  8 15  1  0        0
 14 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
M  END
>  <Reference Substance (en)>
Lapachol

>  <Product number>
89521

>  <CAS number>
84-79-7

>  <Molecular formula>
C15H14O3

>  <Molecular weight>
242.28

>  <Class>
Quinones

>  <Occurrence>
Catalpa sp.
Tabebuia sp.
Tecoma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89521

>  <SMILES>
C12=C(OCO2)C=C3C(CC[N+]4=C3C=C5C(C(OCO6)=C6C=C5)=C4)=C1.[Cl-]

$$$$
C22H34O3
  cdxl220001092517452D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -5.7675    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -1.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -1.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  3 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
M  END
>  <Reference Substance (en)>
Ginkgolic acid C15:1

>  <Product number>
89522

>  <CAS number>
22910-60-7

>  <Molecular formula>
C22H34O3

>  <Molecular weight>
346.51

>  <Synonyms>
22:1-?7-Anacardic acid; Anacardic acid monoene; Ginkgolic acid I; 6-(8Z)-Pentadecenylsalicylic acid; Romanicardic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89522

>  <SMILES>
[H][C@@]12[C@@H](C3=CC(OC)=C(O)C=C3)OC[C@]1([H])[C@@H](C4=CC(OC)=C(O)C=C4)OC2

$$$$
C22H22O8
  cdxl220001092517452D

 32 36  0  0  1  0  0  0  0  0999 V2000
    1.4927   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -3.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -0.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0        0
 29 30  1  0        0
 31 32  1  0        0
 13 27  1  0        0
 14 29  1  0        0
 15 31  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  5  2  2  0        0
  1  6  2  0        0
  6  8  1  0        0
  7  8  2  0        0
  7 10  1  0        0
  8  9  1  0        0
  9  4  1  0        0
  3 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 10 17  1  6        0
  4 18  1  1        0
  3 19  1  6        0
  2 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  1  1  0        0
  4 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  3  1  0        0
 23 26  2  0        0
M  END
>  <Reference Substance (en)>
Podophyllotoxin

>  <Product number>
89523

>  <CAS number>
518-28-5

>  <Molecular formula>
C22H22O8

>  <Molecular weight>
414.41

>  <Class>
Phenylpropanes

>  <Occurrence>
Callitris sp.
Juniperus sp.
Podophyllum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89523

>  <SMILES>
CC1(C)CC[C@]23[C@@H](O)C[C@@]4(C)[C@]5(C)CC[C@@]6([H])[C@@](CO)(C)[C@@H](O[C@]7([H])O[C@H](C)[C@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)CC[C@]6(C)[C@@]5([H])C=C[C@]4(OC3)[C@]2
([H])C1

$$$$
C19H14ClNO4
  cdxl220001092517452D

 25 29  0  0  0  0  0  0  0  0999 V2000
    2.6712   -1.3919    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -2.1484   -1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.8312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -0.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  4  5  2  0        0
  2  6  1  0        0
  6  9  2  0        0
  8  7  2  0        0
  7  3  1  0        0
  8  9  1  0        0
  8 12  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 13  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 17  2  0        0
 16 15  2  0        0
 15 12  1  0        0
 16 17  1  0        0
 17  5  1  0        0
  4 18  1  0        0
 18 19  2  0        0
 19 16  1  0        0
  5 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  4  1  0        0
  3 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  2  1  0        0
M  CHG  2   1  -1  13   1
M  END
>  <Reference Substance (en)>
Coptisin chloride

>  <Product number>
89524

>  <CAS number>
6020-18-4

>  <Molecular formula>
C19H14NO4Cl

>  <Molecular weight>
355.78

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aquilegia sp.
Chelidonium sp.
Corydalis sp.
Eschscholzia sp.
Papaver sp.
Sanguinaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89524

>  <SMILES>
CC1(C)CC[C@]23[C@H](O)C[C@@]4(C)[C@]5(C)CC[C@@]6([H])[C@@](CO)(C)[C@@H](O[C@]7([H])O[C@H](C)[C@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)CC[C@]6(C)[C@@]5([H])C=C[C@]4(OC3)[C@]2(
[H])C1

$$$$
C20H22O6
  cdxl220001092517452D

 28 31  0  0  1  0  0  0  0  0999 V2000
    0.3872   -0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    1.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033    1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -0.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    0.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785    0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -0.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
 27 28  1  0        0
 19 25  1  0        0
 13 27  1  0        0
  1  5  1  0        0
  4  2  1  0        0
  2  3  1  0        0
  3  1  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  6        0
  5 10  1  6        0
  6 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  2 17  1  6        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 14 23  1  0        0
 20 24  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Pinoresinol

>  <Product number>
89525

>  <CAS number>
487-36-5

>  <Molecular formula>
C20H22O6

>  <Molecular weight>
358.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Daphne sp.
Liriodendron sp.
Picea sp.
Pinellia sp.
Pinus sp.
Stellera sp.
Wikstroemia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89525

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(C=C3)OC

$$$$
C42H68O13
  cdxl220001092517452D

 60 67  0  0  1  0  0  0  0  0999 V2000
   -0.3884   -1.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3199   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0        0
  2  5  1  0        0
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  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
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 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  2  0        0
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 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  1  0        0
 18 23  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
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  4 26  1  0        0
 26 27  1  0        0
  6 28  1  1        0
  4 29  1  1        0
 17 30  1  1        0
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 19 33  1  1        0
 15 34  1  6        0
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  7 36  1  6        0
 32 33  1  0        0
 11 37  1  1        0
  3  1  1  1        0
  1 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
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 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  1        0
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 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
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 49 50  1  0        0
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 41 51  1  1        0
 40 52  1  1        0
 43 53  1  6        0
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 48 57  1  6        0
 49 58  1  1        0
 50 59  1  6        0
 45 60  1  6        0
M  END
>  <Reference Substance (en)>
Saikosaponin A

>  <Product number>
89526

>  <CAS number>
20736-09-8

>  <Molecular formula>
C42H68O13

>  <Molecular weight>
781.00

>  <Synonyms>
Salikosaponin A

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89526

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]([C@]45[H])([H])[C@@]3(C)CC[C@]4(CC[C@H]5C(C)=C)C(O)=O)([H])C1(C)C

$$$$
C42H68O13
  cdxl220001092517452D

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    3.8865   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7407   -2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8041   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
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 16 17  1  0        0
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 18 19  1  0        0
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 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
 22 25  1  0        0
  4 26  1  0        0
 26 27  1  0        0
  6 28  1  1        0
  4 29  1  1        0
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 18 31  1  1        0
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 19 33  1  1        0
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  7 36  1  6        0
 32 33  1  0        0
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  3  1  1  1        0
  1 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
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 55 56  1  0        0
 48 57  1  6        0
 49 58  1  1        0
 50 59  1  6        0
 45 60  1  6        0
M  END
>  <Reference Substance (en)>
Saikosaponin D

>  <Product number>
89527

>  <CAS number>
20874-52-6

>  <Molecular formula>
C42H68O13

>  <Molecular weight>
781.00

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89527

>  <SMILES>
OC(C(OC)=C1)=CC2=C1C3=CC4=CC=C(C(OC)=C4C=[N+]3CC2)OC.[Cl-]

$$$$
C16H12O4
  cdxl220001092517452D

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   -0.7143    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7143   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8580   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
M  END
>  <Reference Substance (en)>
Formononetin

>  <Product number>
89528

>  <CAS number>
485-72-3

>  <Molecular formula>
C16H12O4

>  <Molecular weight>
268.27

>  <Synonyms>
Biochanin B; Daidzein 4'-methyl ether; Formonetin; Formononetol; 7-Hydroxy 4'-methoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Astragalus sp.
Baptisia sp.
Glycine sp.
Glycyrrhiza sp.
Myroxylon sp.
Ononis sp.
Pterocarpus sp.
Trifolium sp.
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89528

>  <SMILES>
O=C1OC[C@H](CC2=CC(OC)=C(C=C2)OC)[C@H]1CC3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=C3

$$$$
C30H48O3
  cdxl220001092517452D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.8521   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5665   -2.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2805    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    1.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 18 35  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
  2 19  1  1        0
 17 20  1  6        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 17  1  0        0
 23 24  1  6        0
 24 25  2  0        0
 24 26  1  0        0
 14 27  1  6        0
  9 28  1  6        0
  6 29  1  6        0
  3 30  1  0        0
  3 31  1  0        0
  5 32  1  1        0
 10 33  1  1        0
 13 34  1  1        0
M  END
>  <Reference Substance (en)>
Betulinic acid

>  <Product number>
89529

>  <CAS number>
472-15-1

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Synonyms>
Betulic acid; Lupatic acid; Mairin

>  <Class>
Isoprenoids

>  <Occurrence>
Ailanthus sp.
Aleurites sp.
Arbutus sp.
Betula sp.
Castanea sp.
Ceanothus sp.
Centella sp.
Cornus sp.
Eryngium sp.
Glycyrrhiza sp.
Gratiola sp.
Gypsophila sp.
Harungana sp.
Hydnocarpus sp.
Lavandula s
p.
Melaleuca sp.
Melissa sp.
Menyanthes sp.
Morus sp.
Nerium sp.
Olea sp.
Origanum sp.
Phyllanthus sp.
Platanus sp.
Punica sp.
Sanguisorba sp.
Syzygium sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89529

>  <SMILES>
[H][C@@]12[C@H](C3=CC(OC)=C(C=C3)OC)OC[C@]1([H])[C@@H](C4=CC(OC)=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C4)OC2

$$$$
C20H20ClNO4
  cdxl220001092517452D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.4965   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -1.0359    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0614    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    2.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -1.8339    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 17 20  1  0        0
  3 22  1  0        0
  2 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
M  CHG  2  10   1  26  -1
M  END
>  <Reference Substance (en)>
Jatrorrhizine chloride

>  <Product number>
89530

>  <CAS number>
6681-15-8

>  <Molecular formula>
C20H20NO4Cl

>  <Molecular weight>
373.84

>  <Synonyms>
Neprotine chloride; Yatrorhizine chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Berberis sp.
Corydalis sp.
Jateorhiza sp.
Mahonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89530

>  <SMILES>
O[C@@]1(C)[C@@]2([H])CC[C@]3([H])[C@@]([H])(C[C@@]([C@]4(C)[C@]5([H])C[C@@H](O)CC4)([H])[C@@]3([H])CC5=O)[C@]2([H])CN6[C@@]1([H])CC[C@H](C)C6

$$$$
C27H34O11
  cdxl220001092517452D

 38 41  0  0  1  0  0  0  0  0999 V2000
    2.8168   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1253   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2730    1.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2640    2.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937   -0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -1.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -2.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0        0
 35 36  1  0        0
 37 38  1  0        0
  4 33  1  0        0
  3 35  1  0        0
 16 37  1  0        0
  7  1  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 18 20  1  0        0
 20 13  1  6        0
 12  7  1  1        0
 15  8  1  0        0
  9 21  2  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 24 28  1  1        0
 22 29  1  1        0
 23 30  1  6        0
 25 31  1  6        0
 29 32  1  0        0
 26  8  1  1        0
M  END
>  <Reference Substance (en)>
Arctiin

>  <Product number>
89531

>  <CAS number>
20362-31-6

>  <Molecular formula>
C27H34O11

>  <Molecular weight>
534.56

>  <Synonyms>
Arctigenin 4-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Arctium sp.
Cirsium sp.
Cnicus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89531

>  <SMILES>
OC1=CC=C([C@@H]2[C@H](O)[C@@H](C3=C4C([C@H](C5=C6C(C[C@@H](O)[C@@H](C7=CC=C(O)C(O)=C7)O6)=C(O)C=C5O)[C@@H](O)[C@@H](C8=CC=C(O)C(O)=C8)O4)=C(O)C=C3O)C(C(O)=CC(O)=C9)=C9O2)C=C1O

$$$$
C27H34O11
  cdxl220001092517452D

 40 44  0  0  1  0  0  0  0  0999 V2000
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   -2.0584   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -0.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0066   -1.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Phillyrin

>  <Product number>
89532

>  <CAS number>
487-41-2

>  <Molecular formula>
C27H34O11

>  <Molecular weight>
534.56

>  <Synonyms>
Forsythin; Phillyroside; Phyllyrin

>  <Class>
Phenylpropanes

>  <Occurrence>
Chionanthus sp.
Forsythia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89532

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C2=CC(O)=CC(O)=C2

$$$$
C27H43NO3
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Peiminine

>  <Product number>
89533

>  <CAS number>
18059-10-4

>  <Molecular formula>
C27H43NO3

>  <Molecular weight>
429.65

>  <Synonyms>
Fritillarine; Osnovanine; Raddeanine; Verticinone

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Fritillaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89533

>  <SMILES>
C[C@]12CC[C@H](O)C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])[C@@H](C)[C@H](C)CC5)[C@@]3(C)CC[C@]45C(O)=O

$$$$
C45H38O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Procyanidin C1

>  <Product number>
89537

>  <CAS number>
37064-30-5

>  <Molecular formula>
C45H38O18

>  <Molecular weight>
866.79

>  <Synonyms>
Cinnamtannin A1; (-)-Epicatechin (4beta-8)-(-)-epicatechin (4beta-8)-(-)-epicatechin; Proanthocyanidin C1

>  <Class>
Tannins

>  <Occurrence>
Cinnamomum sp.
Malus sp.
Theobroma sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89537

>  <SMILES>
OC1=CC=C(C2CC(C3=CC=C(O)C=C3O2)=O)C=C1

$$$$
C14H12O3
  cdxl220001092517452D

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    2.4967    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
  3 16  1  0        0
  1 17  1  0        0
M  END
>  <Reference Substance (en)>
trans-Resveratrol

>  <Product number>
89539

>  <CAS number>
501-36-0

>  <Molecular formula>
C14H12O3

>  <Molecular weight>
228.25

>  <Synonyms>
3,4',5-Stilbenetriol; trans-3,4',5-Trihydroxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Fallopia sp.
Picea sp.
Polygonum sp.
Trifolium sp.
Veratrum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89539

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C(C2=C(O)C=C(O)C=C2)=O

$$$$
C30H48O3
  cdxl220001092517452D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.8538   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -2.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282   -2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -2.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    0.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 18 34  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
  6 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
  2 29  1  1        0
 14 30  1  6        0
  9 31  1  6        0
 21 32  1  6        0
 22 33  1  1        0
M  END
>  <Reference Substance (en)>
Ursolic acid

>  <Product number>
89541

>  <CAS number>
77-52-1

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Synonyms>
Bungeolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Agrimonia sp.
Antennaria sp.
Aralia sp.
Arbutus sp.
Arctium sp.
Arctostaphylos sp.
Berberis sp.
Bursera sp.
Calamintha sp.
Calluna sp.
Castanea sp.
Catalpa sp.
Cecropia sp.
Chimaphila sp.
Chionanthus 
sp.
Corchorus sp.
Cornus sp.
Crataegus sp.
Crocus sp.
Epilobium sp.
Fraxinus sp.
Glechoma sp.
Hydnocarpus sp.
Hyssopus sp.
Ilex sp.
Jacaranda sp.
Knautia sp.
Lavandula sp.
Leonurus sp.
Lycopus sp.
Mal
lotus sp.
Melaleuca sp.
Melissa sp.
Mentha sp.
Morinda sp.
Nardostachys sp.
Nepeta sp.
Nerium sp.
Ocimum sp.
Origanum sp.
Potentilla sp.
Punica sp.
Rhododendron sp.
Rosa sp.
Rosmarinus sp.
Salvia sp.

Sambucus sp.
Sanguisorba sp.
Sarcopoterium sp.
Satureja sp.
Schinus sp.
Shorea sp.
Sorbus sp.
Strophanthus sp.
Tecoma sp.
Thymus sp.
Uncaria sp.
Urtica sp.
Vaccinium sp.
Viburnum sp.
Vinca sp.
Viola s
p.
Viscum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89541

>  <SMILES>
O=C1C=CC2=CC(OC)=C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O1

$$$$
C15H12O4
  cdxl220001092517452D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5020    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Liquiritigenin

>  <Product number>
89543

>  <CAS number>
69097-97-8

>  <Molecular formula>
C15H12O4

>  <Molecular weight>
256.26

>  <Synonyms>
4',7-Dihydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.
Pterocarpus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89543

>  <SMILES>
CN1CCC2=CC3=C(OCO3)C=C2C(CC(C=CC4=C5OCO4)=C5C1)=O

$$$$
C15H12O4
  cdxl220001092517452D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.8527   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
 13 16  1  0        0
  7 17  2  0        0
  2 18  1  0        0
  6 19  1  0        0
M  END
>  <Reference Substance (en)>
Isoliquiritigenin

>  <Product number>
89544

>  <CAS number>
961-29-5 

>  <Molecular formula>
C15H12O4

>  <Molecular weight>
256.26

>  <Synonyms>
2',4,4'-Trihydroxychalcone

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.
Helianthus sp.
Myroxylon sp.
Pterocarpus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89544

>  <SMILES>
OC1=CC(/C=C/C(O)=O)=CC=C1O

$$$$
C16H18O10
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -0.9060   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    3.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
  2 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
  1 13  1  0        0
 14 12  1  1        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 19 20  1  6        0
 17 21  1  6        0
 18 22  1  1        0
 16 23  1  1        0
 23 24  1  0        0
M  END
>  <Reference Substance (en)>
Fraxin

>  <Product number>
89545

>  <CAS number>
524-30-1

>  <Molecular formula>
C16H18O10

>  <Molecular weight>
370.31

>  <Synonyms>
7,8-Dihydroxy 6-methoxycoumarin 8-beta-D-glucopyranoside; Fraxetin 8-beta-D-glucopyranoside; Fraxetol 8-glucoside; Fraxoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Fraxinus sp.
Symphoricarpus sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89545

>  <SMILES>
OC1=C(C=C(C=CC(O2)=O)C2=C1O)OC

$$$$
C20H19NO5
  cdxl220001092517452D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.7815   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -1.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  0        0
  1  4  2  0        0
  3  2  2  0        0
  2 23  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  2  0        0
 12 18  1  0        0
 17 13  1  0        0
 13 14  2  0        0
 14 11  1  0        0
  9 15  1  0        0
  6 16  2  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
M  END
>  <Reference Substance (en)>
Protopine

>  <Product number>
89546

>  <CAS number>
130-86-9

>  <Molecular formula>
C20H19NO5

>  <Molecular weight>
353.38

>  <Synonyms>
Biflorine; Corydinine; Fumarine; Macleyine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Adlumia sp.
Berberis sp.
Caltha sp.
Corydalis sp.
Chelidonium sp.
Dicentra sp.
Eschscholzia sp.
Fumaria sp.
Papaver sp.
Sanguinaria sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89546

>  <SMILES>
[H][C@]1(C(COC([C@]([C@@H](O)C)(O)C(C)(C)O)=O)=CC2)N2CC[C@H]1OC(/C(C)=C\C)=O

$$$$
C9H8O4
  cdxl220001092517452D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7844    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0        0
 11 13  1  0        0
 10 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
  5  9  1  0        0
  9 10  2  0        0
M  END
>  <Reference Substance (en)>
trans-Caffeic acid

>  <Product number>
89547

>  <CAS number>
501-16-6

>  <Molecular formula>
C9H8O4

>  <Molecular weight>
180.16

>  <Synonyms>
trans-3,4-Dihydroxycinnamic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Acer sp.
Achyrocline sp.
Aesculus sp.
Ailanthus sp.
Akebia sp.
Anagallis sp.
Anchusa sp.
Angelica sp.
Antennaria sp.
Apium sp.
Aquilegia sp.
Arctium sp.
Argyreia sp.
Betula sp.
Bupleurum sp.

Calendula sp.
Camellia sp.
Chamaemelum sp.
Chamomilla sp.
Cichorium sp.
Cicuta sp.
Cimicifuga sp.
Cinnamomum sp.
Cirsium sp.
Citrus sp.
Consolida sp.
Cornus sp.
Crataegus sp.
Cyamopsis sp.
Cynara sp.

Datura sp.
Drimys sp.
Eleutherococcus sp.
Erythroxylum sp.
Euphorbia sp.
Euphrasia sp.
Fallopia sp.
Foeniculum sp.
Galium sp.
Geranium sp.
Gossypium sp.
Gypsophila sp.
Haematoxylum sp.
Hamamelis sp.

Hedera sp.
Humulus sp.
Hydrophyllum sp.
Hypoxis sp.
Ilex sp.
Illicium sp.
Inula sp.
Iris sp.
Jacaranda sp.
Kadsura sp.
Knautia sp.
Lavandula sp.
Linum sp.
Lithospermum sp.
Lycopodium sp.
Lycopus sp.
M
alus sp.
Maytenus sp.
Melissa sp.
Mentha sp.
Nepeta sp.
Olea sp.
Oenothera sp.
Ononis sp.
Orchis sp.
Perilla sp.
Persicaria sp.
Pimpinella sp.
Piper sp.
Plantago sp.
Platanus sp.
Polygonum sp.
Potenti
lla sp.
Primula sp.
Rhododendron sp.
Rosmarinus sp.
Salvia sp.
Sambucus sp.
Sanguisorba sp.
Scrophularia sp.
Sesamum sp.
Solanum sp.
Solidago sp.
Sorbus sp.
Strychnos sp.
Syzygium sp.
Tanacetum sp.
Te
ucrium sp.
Thymus sp.
Tilia sp.
Trigonella sp.
Urtica sp.
Valeriana sp.
Verbascum sp.
Veronica sp.
Viburnum sp.
Vincetoxicum sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89547

>  <SMILES>
O=C(O[C@H]1[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H]1COC(C)=O)/C=C/C4=CC=C(O)C(O)=C4

$$$$
C10H8O5
  cdxl220001092517452D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
  2 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  6 12  1  0        0
  9 13  2  0        0
M  END
>  <Reference Substance (en)>
Fraxetin

>  <Product number>
89549

>  <CAS number>
574-84-5

>  <Molecular formula>
C10H8O5

>  <Molecular weight>
208.17

>  <Synonyms>
7,8-Dihydroxy 6-methoxycoumarin; Fratexin; Fraxetol

>  <Class>
Phenylpropanes

>  <Occurrence>
Fraxinus sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89549

>  <SMILES>
C[C@@]1([C@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)CC5)C(O)=O

$$$$
C20H31NO7
  cdxl220001092517452D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.4034    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    0.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -1.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -1.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 14 16  1  0        0
  6 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  1  0        0
 20 23  1  0        0
 20 24  1  1        0
 23 25  1  1        0
 23 26  1  0        0
 22 27  1  0        0
 22 28  1  0        0
 22 29  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin B2

>  <Product number>
89552

>  <CAS number>
29106-49-8

>  <Molecular formula>
C30H26O12

>  <Molecular weight>
578.53

>  <Synonyms>
(-)-Epicatechin (4beta-8)-(-)-epicatechin; Proanthocyanidin B2

>  <Class>
Tannins

>  <Occurrence>
Calluna sp.
Cinnamomum sp.
Crataegus sp.
Dryopteris sp.
Fragaria sp.
Harungana sp.
Hypericum sp.
Juniperus sp.
Malus sp.
Theobroma sp.
Tilia sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89552

>  <SMILES>
O=C1OC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(O)C=C2C)=CC(OC)=C1

$$$$
C31H38O16
  cdxl220001092517452D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -4.9968    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    1.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0023    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0023   -3.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1423   -1.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -3.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
6-Acetylacteoside

>  <Product number>
89554

>  <CAS number>
441769-43-3

>  <Molecular formula>
C31H38O16

>  <Molecular weight>
666.63

>  <Synonyms>
6''-O-Acetylverbascoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Barnettia sp.
Harpagophytum sp.
Rehmannia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89554

>  <SMILES>
O=C1C2=C(O)C=CC=C2[C@]([H])([C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C4=C1C(O)=CC(CO)=C4

$$$$
C32H50O4
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
3-O-Acetyl alpha-boswellic acid

>  <Product number>
89555

>  <CAS number>
89913-60-0

>  <Molecular formula>
C32H50O4

>  <Molecular weight>
498.75

>  <Synonyms>
alpha-Boswellic acid acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89555

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@H]2O)O[C@H]2O[C@H](C3=CC=CC=C3)C#N

$$$$
C19H22O10
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Aloenin A

>  <Product number>
89557

>  <CAS number>
38412-46-3

>  <Molecular formula>
C19H22O10

>  <Molecular weight>
410.38

>  <Synonyms>
Aloearbonaside; Aloenin

>  <Class>
Organic acids & Esters

>  <Occurrence>
Aloe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89557

>  <SMILES>
O=C1C(CC[C@@H]2C(CC[C@@]3([H])[C@@]2(C)CCC[C@@]3(C)CO)=C)=CCO1

$$$$
C21H22O9
  cdxl220001092517452D

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 21  8  1  0        0
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M  END
>  <Reference Substance (en)>
Aloin A

>  <Product number>
89558

>  <CAS number>
1415-73-2

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.40

>  <Synonyms>
Barbaloin A

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.
Rhamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89558

>  <SMILES>
C=C1CC[C@@]([C@@](CO)(C)[C@H](O)CC2)([H])[C@]2(C)[C@@H]1C/C=C3[C@H](O)COC\3=O

$$$$
C20H27NO11
  cdxl220001092517452D

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    0.7145   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  3  0        0
  7 31  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  9  8  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 11 15  1  1        0
 15 16  1  0        0
 17 16  1  6        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 18 23  1  1        0
 21 24  1  6        0
 24 25  1  0        0
 20 26  1  1        0
 19 27  1  6        0
 14 28  1  6        0
 13 29  1  1        0
 12 30  1  6        0
M  END
>  <Reference Substance (en)>
Amygdalin

>  <Product number>
89559

>  <CAS number>
29883-15-6

>  <Molecular formula>
C20H27NO11

>  <Molecular weight>
457.44

>  <Synonyms>
Amygdaloside; Mandelonitrile beta-gentiobioside

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cydonia sp.
Prunus sp.
Sorbus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89559

>  <SMILES>
O=C1CC[C@@]2(C)C(CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CCC4=O)[H])=C1

$$$$
C20H30O3
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.6316   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -0.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    0.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    1.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  4 11  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  2  0        0
 14 18  2  0        0
  1 19  2  0        0
  6 20  1  6        0
  5 21  1  1        0
  7 22  1  0        0
 22 23  1  0        0
  7 24  1  6        0
M  END
>  <Reference Substance (en)>
Andrograpanin

>  <Product number>
89560

>  <CAS number>
82209-74-3

>  <Molecular formula>
C20H30O3

>  <Molecular weight>
318.46

>  <Synonyms>
3,14-Dideoxyandrographolide

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89560

>  <SMILES>
O[C@H]1C[C@@H]2C[C@H](OC([C@H](CO)C3=CC=CC=C3)=O)C[C@H]1N2C.Br

$$$$
C20H30O5
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -1.7208   -1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -0.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -1.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -0.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -0.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -0.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  6  7  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 11  6  1  1        0
  8 18  2  0        0
 13 19  1  6        0
 12 20  1  1        0
 14 21  1  0        0
 14 22  1  6        0
 15 23  1  1        0
  7  3  2  0        0
  4 24  2  0        0
  2 25  1  6        0
 21 26  1  0        0
M  END
>  <Reference Substance (en)>
Andrographolide

>  <Product number>
89561

>  <CAS number>
5508-58-7

>  <Molecular formula>
C20H30O5

>  <Molecular weight>
350.46

>  <Synonyms>
Andrographis

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89561

>  <SMILES>
CN1[C@H]2C[C@H](OC([C@](CO)(O)C3=CC=CC=C3)=O)C[C@@H]1[C@@H]4[C@H]2O4.Br

$$$$
C19H26O2
  cdxl220001092517452D

 24 27  0  0  1  0  0  0  0  0999 V2000
    1.5122    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -1.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    1.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  2  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  2  0        0
  7 16  1  1        0
 11 17  1  6        0
 12 18  1  1        0
  1 19  1  1        0
  2 20  1  6        0
  2 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23  1  1  0        0
 23 24  2  0        0
M  END
>  <Reference Substance (en)>
Androstenedione

>  <Product number>
89562

>  <CAS number>
63-05-8

>  <Molecular formula>
C19H26O2

>  <Molecular weight>
286.42

>  <Synonyms>
?4-Androstene 3,17-dione; 3,17-Dioxoandrost 4-ene; Fecundin; 17-Ketosterone

>  <Class>
Isoprenoids

>  <Occurrence>
Dioscorea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89562

>  <SMILES>
O=C(C1=C2C([N+]([O-])=O)=CC3=C(C=CC=C3C2=C4C(OCO4)=C1)OC)O

$$$$
C17H24BrNO4
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -2.9687    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.2476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   -0.9729    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  2  8  1  1        0
  7  9  1  1        0
  3  9  1  1        0
  9 10  1  0        0
  5 11  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 13 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 13 21  1  1        0
 21 22  1  0        0
M  END
>  <Reference Substance (en)>
Anisodamine hydrobromide

>  <Product number>
89563

>  <CAS number>
55449-49-5

>  <Molecular formula>
C17H23NO4 × HBr

>  <Molecular weight>
386.29

>  <Synonyms>
6-Hydroxyhyoscyamine hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anisodus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89563

>  <SMILES>
O=C(C1=C2C([N+]([O-])=O)=CC3=CC=CC=C3C2=C4C(OCO4)=C1)O

$$$$
C17H22BrNO5
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.2173    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.3327    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  2  8  1  1        0
  7  9  1  1        0
  3  9  1  1        0
  9 10  1  0        0
  5 11  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 13 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 13 21  1  0        0
 21 22  1  0        0
  1  8  1  1        0
 13 23  1  1        0
M  END
>  <Reference Substance (en)>
Anisodine hydrobromide

>  <Product number>
89564

>  <CAS number>
76822-34-9

>  <Molecular formula>
C17H21NO5 × HBr

>  <Molecular weight>
400.27

>  <Synonyms>
Daturamine hydrobromide; alpha-Hydroxyscopolamine hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anisodus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89564

>  <SMILES>
C/C=C/C1=CC(OC)=C(C=C1OC)OC

$$$$
C17H11NO7
  cdxl220001092517452D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.0579   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    1.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    1.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -1.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -1.7089    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0167   -2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -1.7051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4676   -1.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0        0
 18 20  1  0        0
 21 22  2  0        0
 21 23  1  0        0
 24 25  1  0        0
 11 18  1  0        0
  8 21  1  0        0
  1 24  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 14  2  0        0
 13  9  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
M  CHG  2  21   1  23  -1
M  END
>  <Reference Substance (en)>
Aristolochic acid I

>  <Product number>
89565

>  <CAS number>
313-67-7

>  <Molecular formula>
C17H11NO7

>  <Molecular weight>
341.28

>  <Synonyms>
Aristolochic acid; Aristolochic acid A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89565

>  <SMILES>
C/C=C\C1=CC(OC)=C(C=C1OC)OC

$$$$
C16H9NO6
  cdxl220001092517452D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0579   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    1.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -1.7072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0194   -2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -1.7024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 18 19  2  0        0
 18 20  1  0        0
 21 22  2  0        0
 21 23  1  0        0
 11 18  1  0        0
  8 21  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 14  2  0        0
 13  9  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
M  CHG  2  21   1  23  -1
M  END
>  <Reference Substance (en)>
Aristolochic acid II

>  <Product number>
89566

>  <CAS number>
475-80-9

>  <Molecular formula>
C16H9NO6

>  <Molecular weight>
311.25

>  <Synonyms>
Aristolochic acid B

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89566

>  <SMILES>
O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C([C@@]45[H])[C@@]3(C)CC[C@]4(CC[C@@H](C)[C@@H]5C)C(O)=O)([H])[C@]1(C)CO

$$$$
C12H16O3
  cdxl220001092517452D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.0702    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  1  0        0
 14 15  1  0        0
  4 10  1  0        0
  2 12  1  0        0
  1 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Asarone

>  <Product number>
89567

>  <CAS number>
2883-98-9

>  <Molecular formula>
C12H16O3

>  <Molecular weight>
208.26

>  <Synonyms>
trans-Asarone; Asarum camphor; trans-Isoasarone

>  <Class>
Phenylpropanes

>  <Occurrence>
Acorus sp.
Asarum sp.
Piper sp.
Sassafras sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89567

>  <SMILES>
O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@](CC[C@@H](C)[C@@H]5C)(C(O[C@@H]6O[C@H](CO[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@@H](CO)O7
)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@]45[H])([H])[C@]1(C)CO

$$$$
C12H16O3
  cdxl220001092517452D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.8227    1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    1.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  1  0        0
 14 15  1  0        0
  6 10  1  0        0
  4 12  1  0        0
  3 14  1  0        0
  1  2  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  3  1  0        0
  7  9  1  0        0
  9  1  2  0        0
M  END
>  <Reference Substance (en)>
beta-Asarone

>  <Product number>
89568

>  <CAS number>
5273-86-9

>  <Molecular formula>
C12H16O3

>  <Molecular weight>
208.26

>  <Synonyms>
cis-Asarone; cis-Isoasarone

>  <Class>
Phenylpropanes

>  <Occurrence>
Acorus sp.
Asarum sp.
Piper sp.
Sassafras sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89568

>  <SMILES>
OC(C(O)=C1)=CC=C1CCC(C2=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=C2O)=O

$$$$
C30H48O5
  cdxl220001092517452D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -3.5785   -1.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0        0
M  END
>  <Reference Substance (en)>
Asiatic acid

>  <Product number>
89569

>  <CAS number>
464-92-6

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.71

>  <Synonyms>
2alpha,23-Dihydroxyursolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.
Punica sp.
Shorea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89569

>  <SMILES>
C[C@]1(C[C@H](O)[C@]2([H])[C@]3(C)O[C@H](C(C)(C)O)CC3)[C@]4([H])C[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]6([H])C(C)(C)[C@@H](O[C@@]7([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O)CO7)CC[C@
]6(C8)[C@]48CC[C@@]12C

$$$$
C48H78O19
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Asiaticoside

>  <Product number>
89570

>  <CAS number>
16830-15-2

>  <Molecular formula>
C48H78O19

>  <Molecular weight>
959.14

>  <Synonyms>
Madecassol

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.
Punica sp.
Shorea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89570

>  <SMILES>
C[C@]1(C[C@H](O)[C@]2([H])[C@]3(C)O[C@H](C(C)(C)O)CC3)[C@]4([H])C[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]6([H])C(C)(C)[C@@H](O[C@@]7([H])[C@H](OC(C)=O)[C@@H](O)[C@H](O)CO7)CC[C@]6(C8)
[C@]48CC[C@@]12C

$$$$
C21H24O11
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Aspalathin

>  <Product number>
89571

>  <CAS number>
6027-43-6

>  <Molecular formula>
C21H24O11

>  <Molecular weight>
452.42

>  <Class>
Flavonoids

>  <Occurrence>
Aspalathus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89571

>  <SMILES>
O[C@@]1(C=CO2)[C@@]3([H])[C@@]4(C)[C@@](O4)([C@]5(C)[C@H](O)[C@@](OC6)([H])[C@]([C@@]6(C(OC)=O)[C@H](OC(C)=O)C[C@@H]7OC(/C(C)=C/C)=O)([H])[C@]87[C@@]5([H])[C@@](O)(C(OC)=O)OC8)[C@H](C3)O[C@]21[H]

$$$$
C45H72O16
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Astragaloside I

>  <Product number>
89572

>  <CAS number>
84680-75-1

>  <Molecular formula>
C45H72O16

>  <Molecular weight>
869.06

>  <Synonyms>
Astrasieversianin IV; Cyclosieversioside B

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89572

>  <SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C([C@H](OC(C)=O)C4=C(C)[C@@H](O)C[C@]([C@@H](OC(C5=CC=CC=C5)=O)[C@]3([H])[C@]1(OC(C)=O)CO2)(O)C4(C)C)=O

$$$$
C43H70O15
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Astragaloside II

>  <Product number>
89573

>  <CAS number>
84676-89-1

>  <Molecular formula>
C43H70O15

>  <Molecular weight>
827.02

>  <Synonyms>
Astrasieversianin VIII

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89573

>  <SMILES>
mixture

$$$$
C35H44O16
  cdxl220001092517452D

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   -0.8449    1.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 53  1  0        0
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 29 30  1  0        0
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 31 22  1  0        0
 23 32  1  6        0
 31 33  1  6        0
 20 34  1  1        0
 22 35  1  1        0
 18 36  1  1        0
 32 37  2  0        0
 19 38  1  6        0
 31 39  1  0        0
 39 40  2  0        0
 17 41  1  6        0
  5 17  1  0        0
 26 42  1  1        0
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 43 44  1  0        0
 43 45  2  0        0
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 24 49  1  1        0
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 50 51  1  0        0
 50 52  2  0        0
M  END
>  <Reference Substance (en)>
Azadirachtin

>  <Product number>
89574

>  <CAS number>
11141-17-6

>  <Molecular formula>
C35H44O16

>  <Molecular weight>
720.73

>  <Synonyms>
Azadirachtin A; Azatin

>  <Class>
Isoprenoids

>  <Occurrence>
Azadirachta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89574

>  <SMILES>
OC1=C(O)C(O)=C(C(C=C(C2=CC=CC=C2)O3)=O)C3=C1

$$$$
C31H38O11
  cdxl220001092517452D

 44 48  0  0  1  0  0  0  0  0999 V2000
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    2.1391   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6286   -1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  7  1  0        0
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  7 20  2  0        0
  8 21  1  1        0
  4 22  1  0        0
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  1 26  1  6        0
  6 27  1  0        0
  3 28  1  1        0
  9 29  1  6        0
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 31 33  2  0        0
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 11 38  1  6        0
 15 39  1  6        0
 39 40  1  0        0
 40 41  1  0        0
 40 42  2  0        0
  6 43  1  0        0
 10 44  1  1        0
M  END
>  <Reference Substance (en)>
Baccatin III

>  <Product number>
89575

>  <CAS number>
27548-93-2

>  <Molecular formula>
C31H38O11

>  <Molecular weight>
586.64

>  <Class>
Isoprenoids

>  <Occurrence>
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89575

>  <SMILES>
O=C1C=CC2=C(O1)C=CC3=C2OC=C3

$$$$
CH4
  cdxl220001092517452D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <Reference Substance (en)>
Bacoside A

>  <Product number>
89576

>  <CAS number>
11028-00-5

>  <Molecular formula>
-

>  <Molecular weight>
-

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

>  <Notes>
Bacoside A reference substance is a mixture of Bacoside A3, Bacopasaponin C, Bacopaside II and Bacopaside X.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89576

>  <SMILES>
OC1=CC=C(/C=C/[C@](C=C)(CCC=C(C)C)C)C=C1

$$$$
C15H10O5
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
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   -0.7202    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0050   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8621   -1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  2 18  1  0        0
  7 19  2  0        0
  3 20  1  0        0
M  END
>  <Reference Substance (en)>
Baicalein

>  <Product number>
89577

>  <CAS number>
491-67-8

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
Noroxylin; 5,6,7-Trihydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Plantago sp.
Scutellaria sp.
Tecoma sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89577

>  <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@]2([H])OC(C3=CC(O)=C(C(O)=C3[C@]2([H])O1)OC)=O

$$$$
C11H6O3
  cdxl220001092517452D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7663   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6606    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -1.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0        0
  1  2  2  0        0
  2  5  1  0        0
  4  9  1  0        0
  4  5  2  0        0
  3  4  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  3  1  0        0
  8  9  2  0        0
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  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
M  END
>  <Reference Substance (en)>
Bakuchicin

>  <Product number>
89578

>  <CAS number>
4412-93-5

>  <Molecular formula>
C11H6O3

>  <Molecular weight>
186.17

>  <Synonyms>
Allopsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89578

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@](CO)(CC[C@H]5C(C)=C)[C@@]45[H])([H])C1(C)C

$$$$
C18H24O
  cdxl220001092517452D

 19 19  0  0  1  0  0  0  0  0999 V2000
    1.5693    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  8  9  2  0        0
 10  9  1  6        0
 10 11  1  1        0
 10 12  1  0        0
 12 13  2  0        0
 10 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 17 19  1  0        0
M  END
>  <Reference Substance (en)>
Bakuchiol

>  <Product number>
89579

>  <CAS number>
10309-37-2

>  <Molecular formula>
C18H24O

>  <Molecular weight>
256.39

>  <Synonyms>
Bakutrol; Drupanol; Neuvachiol; Sytenol A; UP 256

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/bakuchiol-89579

>  <SMILES>
OC1=CC=C(/C=C/C(CC(/C=C/C2=CC=C(O)C=C2)=O)=O)C=C1

$$$$
C14H16O9
  cdxl220001092517452D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -1.4382   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    2.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -2.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -0.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -0.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  1 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  1  6        0
 15 16  1  0        0
 12 17  1  1        0
 11 18  1  6        0
  7 19  2  0        0
  2 20  1  0        0
  4 21  1  0        0
  9 22  1  1        0
 10 23  1  6        0
M  END
>  <Reference Substance (en)>
Bergenin

>  <Product number>
89580

>  <CAS number>
477-90-7

>  <Molecular formula>
C14H16O9

>  <Molecular weight>
328.28

>  <Synonyms>
Ai Cha Su; Ardisic acid B; Bergenit; Corylopsin; Cuscutin; Peltophorin; Vakerin

>  <Class>
Tannins

>  <Occurrence>
Bergenia sp.
Flueggea sp.
Mallotus sp.
Shorea sp.
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89580

>  <SMILES>
C[C@]12[C@H](O)C[C@@H](C2(C)C)CC1

$$$$
C30H50O2
  cdxl220001092517452D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.8525   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -2.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    1.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
  2 19  1  1        0
 17 20  1  6        0
 18 21  1  1        0
 21 22  1  0        0
 18 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 17  1  0        0
 25 26  1  6        0
 26 27  2  0        0
 26 28  1  0        0
 14 29  1  6        0
  9 30  1  6        0
  6 31  1  6        0
  3 32  1  0        0
  3 33  1  0        0
  5 34  1  1        0
 10 35  1  1        0
 13 36  1  1        0
M  END
>  <Reference Substance (en)>
Betulin

>  <Product number>
89581

>  <CAS number>
473-98-3

>  <Molecular formula>
C30H50O2

>  <Molecular weight>
442.73

>  <Synonyms>
Betulinic alcohol; Betulinol; Betulol; Trochol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Akebia sp.
Betula sp.
Ceanothus sp.
Cornus sp.
Corylus sp.
Croton sp.
Euphorbia sp.
Fraxinus sp.
Garcinia sp.
Juglans sp.
Maytenus sp.
Menyanthes sp.
Nerium sp.
Origanum sp.
Phyllanthus sp.

Platanus sp.
Platycodon sp.
Pterocarpus sp.
Quercus sp.
Rosmarinus sp.
Salvia sp.
Sambucus sp.
Saussurea sp.
Sorbus sp.
Sterculia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89581

>  <SMILES>
C[C@@]12[C@@H](OC(C)=O)C[C@H](C2(C)C)CC1

$$$$
C19H16O4
  cdxl220001092517452D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.2833   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
  2 20  1  0        0
  9 21  2  0        0
 11 22  2  0        0
 17 23  1  0        0
M  END
>  <Reference Substance (en)>
Bisdemethoxycurcumin

>  <Product number>
89582

>  <CAS number>
33171-05-0

>  <Molecular formula>
C19H16O4

>  <Molecular weight>
308.33

>  <Synonyms>
Curcumin III; Didemethoxycurcumin

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89582

>  <SMILES>
O[C@@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)CC5)([H])[C@@]1(C)C(O)=O

$$$$
C10H18O
  cdxl220001092517452D

 11 12  0  0  1  0  0  0  0  0999 V2000
   -0.3542   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  1  8  1  1        0
  3  9  1  6        0
  6  9  1  6        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Borneol

>  <Product number>
89583

>  <CAS number>
464-45-9

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
L-Borneol; (-)-endo-Borneol; Camphyl alcohol; Linderol; Ngai camphor

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Agathis sp.
Amomum sp.
Angelica sp.
Anthemis sp.
Aristolochia sp.
Artemisia sp.
Asarum sp.
Atractylodes sp.
Barosma sp.
Boswellia sp.
Callitris sp.
Castor sp.
Chamaemelum sp.
Chamomilla sp.

Cinnamomum sp.
Coriandrum sp.
Curcuma sp.
Dendranthema sp.
Echinacea sp.
Elettaria sp.
Euphorbia sp.
Grindelia sp.
Haplopappus sp.
Heterotheca sp.
Larix sp.
Larrea sp.
Lavandula sp.
Lippia sp.
Liquida
mbar sp.
Liriodendron sp.
Melilotus sp.
Myristica sp.
Origanum sp.
Persicaria sp.
Pinus sp.
Pistacia sp.
Rosmarinus sp.
Salvia sp.
Satureja sp.
Solidago sp.
Syzygium sp.
Tanacetum sp.
Tetraclinis sp.

Thuja sp.
Thymus sp.
Valeriana sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89583

>  <SMILES>
O=C1N2[C@]3([H])[C@]4(C(C=C5OC)=C2C=C5OC)[C@@](C[C@@]([H])6[C@]37[H])([H])N(CC4)CC6=CCO[C@@]7([H])C1

$$$$
C12H20O2
  cdxl220001092517452D

 14 15  0  0  1  0  0  0  0  0999 V2000
    0.1111   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  1  8  1  6        0
  3  9  1  1        0
  6  9  1  1        0
  9 10  1  0        0
  9 11  1  0        0
  8 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
M  END
>  <Reference Substance (en)>
(-)-Bornyl acetate

>  <Product number>
89584

>  <CAS number>
5655-61-8

>  <Molecular formula>
C12H20O2

>  <Molecular weight>
196.29

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Achillea sp.
Amomum sp.
Anthemis sp.
Artemisia sp.
Boswellia sp.
Callitris sp.
Chamomilla sp.
Dendranthema sp.
Echinacea sp.
Ferula sp.
Grindelia sp.
Haplopappus sp.
Juniperus sp.
Larix sp.

Liquidambar sp.
Liriodendron sp.
Lycopus sp.
Magnolia sp.
Melilotus sp.
Origanum sp.
Persicaria sp.
Picea sp.
Pinus sp.
Rosmarinus sp.
Rudbeckia sp.
Salvia sp.
Satureja sp.
Solidago sp.
Syzygium sp.
T
anacetum sp.
Tetraclinis sp.
Thymus sp.
Valeriana sp.
Vitex sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89584

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3(CC[C@@H]4C(C=C5)=COC5=O)O)([H])C1

$$$$
C30H48O3
  cdxl220001092517452D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.5120   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2096    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2246   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    0.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -2.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -2.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
  3 34  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
  9 25  1  6        0
  5 26  1  1        0
 18 27  1  1        0
 17 28  1  1        0
 10 29  1  1        0
 14 30  1  6        0
  6 31  1  6        0
 21 32  1  0        0
 21 33  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Boswellic acid

>  <Product number>
89585

>  <CAS number>
471-66-9

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89585

>  <SMILES>
[H][C@]1([C@H](C2[C@@]([C@]3([H])[C@@](C4)5[H])(OC(C)=O)C[C@@H]([C@]4(O)[C@@H]3OC(C6=CC=C(C=C6)OC)=O)OC)OC)C5([C@H](CC[C@]1(C7)COC)OC)C2N7CC

$$$$
C23H26N2O4
  cdxl220001092517452D

 34 40  0  0  1  0  0  0  0  0999 V2000
    1.3477    1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    1.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -2.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1144   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536    1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    2.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 33 34  1  0        0
 26 31  1  0        0
 27 33  1  0        0
  1  2  1  0        0
  3  1  1  0        0
  7  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6 17  1  0        0
  3  7  1  0        0
  7 18  1  0        0
  9  8  1  0        0
  8  1  1  0        0
 18  9  1  0        0
  5 10  2  0        0
  7 11  1  1        0
 18 12  1  6        0
  9 13  1  6        0
  1 14  1  6        0
 17 15  1  6        0
  2 16  1  1        0
 17 18  1  0        0
 17 19  1  0        0
 19 21  1  0        0
 20 22  2  0        0
 21 22  1  0        0
  9 20  1  0        0
 20 16  1  0        0
  3 23  1  0        0
 23 24  2  0        0
 24  4  1  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 24  1  0        0
  2 29  1  0        0
 29 30  1  0        0
  3 30  1  1        0
M  END
>  <Reference Substance (en)>
Brucine

>  <Product number>
89586

>  <CAS number>
357-57-3

>  <Molecular formula>
C23H26N2O4

>  <Molecular weight>
394.47

>  <Synonyms>
2,3-Dimethoxystrychnine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Strychnos sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89586

>  <SMILES>
OC1=CC=C(C(OCCCC)=O)C=C1

$$$$
C24H34O4
  cdxl220001092517452D

 31 35  0  0  1  0  0  0  0  0999 V2000
    1.0938   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3396   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -2.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8980    3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  1  1        0
  8 16  1  1        0
  7 17  1  1        0
 11 18  1  6        0
 12 19  1  1        0
  2 20  1  1        0
  1 21  1  1        0
  2 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  1  1  0        0
 24 25  1  1        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  2  0        0
 28 31  2  0        0
M  END
>  <Reference Substance (en)>
Bufalin

>  <Product number>
89587

>  <CAS number>
465-21-4

>  <Molecular formula>
C24H34O4

>  <Molecular weight>
386.53

>  <Class>
Isoprenoids

>  <Occurrence>
Bufo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89587

>  <SMILES>
CN1C(N(C)C(C2=C1N=CN2C)=O)=O

$$$$
C35H49NO10
  cdxl220001092517452D

 49 55  0  0  1  0  0  0  0  0999 V2000
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  1  8  1  1        0
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 10 11  1  0        0
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  6 13  1  0        0
 13  9  1  0        0
  1 14  1  0        0
 14 15  1  0        0
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 21 23  1  0        0
 16 24  1  1        0
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 25 27  2  0        0
 15  7  1  0        0
 18 28  1  0        0
 18 29  1  6        0
 21 29  1  6        0
 17 30  1  1        0
  5  4  1  0        0
  3  2  1  0        0
  2 18  1  0        0
  5  6  1  0        0
 17 16  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 32 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 34  1  0        0
 22 31  1  1        0
M  END
>  <Reference Substance (en)>
Bulleyaconitine A

>  <Product number>
89588

>  <CAS number>
107668-79-1

>  <Molecular formula>
C35H49NO9

>  <Molecular weight>
627.78

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89588

>  <SMILES>
O=Cl(=O)([O-])=O.C[N+]1(C)C2CC3=C(C=C(OCO4)C4=C3)C1CC5=CC6=C(OCO6)C=C52

$$$$
C11H14O3
  cdxl220001092517452D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.4990   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  7  9  1  0        0
  7 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Butyl p-hydroxybenzoate

>  <Product number>
89589

>  <CAS number>
94-26-8

>  <Molecular formula>
C11H14O3

>  <Molecular weight>
194.23

>  <Synonyms>
Butylparaben; 4-Hydroxybenzoic acid butyl ester

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89589

>  <SMILES>
O=C1N2C(C(N=C(C=CC=C3)C3=C4)=C4C2)=CC([C@]5(CC)O)=C1COC5=O

$$$$
C8H10N4O2
  cdxl220001092517452D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.9882    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2752   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2760    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7038   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    0.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  2  8  2  0        0
  1  9  1  0        0
  4 10  2  0        0
  6 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Caffeine

>  <Product number>
89591

>  <CAS number>
58-08-2

>  <Molecular formula>
C8H10N4O2

>  <Molecular weight>
194.19

>  <Synonyms>
7-Methyltheophylline; Theine; 1,3,7-Trimethylxanthine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.
Citrus sp.
Coffea sp.
Cola sp.
Ilex sp.
Paullinia sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89591

>  <SMILES>
C[C@]1(C(OC2=O)=O)[C@]2(C)[C@@H]3CC[C@H]1O3

$$$$
C20H20ClNO8
  cdxl220001092517452D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   -3.2114    0.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -1.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  3  2  0        0
  1  4  2  0        0
  1  5  1  0        0
  6  7  2  0        0
  6  8  1  0        0
  8 14  2  0        0
 15  9  2  0        0
  9  7  1  0        0
 10 11  1  0        0
 11 16  1  0        0
 17 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 21  2  0        0
 20 19  2  0        0
 19 16  1  0        0
 20 21  1  0        0
 10 22  1  0        0
 12 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
 21 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 20  1  0        0
  7 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30  6  1  0        0
M  CHG  2   5  -1  22   1
M  END
>  <Reference Substance (en)>
Californidine perchlorate

>  <Product number>
89592

>  <CAS number>
17939-31-0

>  <Molecular formula>
C20H20NO4+ × ClO4-

>  <Molecular weight>
437.83

>  <Synonyms>
Californine methoperchlorate; Crychine methoperchlorate; Escholtzine methoperchlorate; N-Methylcalifornine perchlorate; N-Methylcrychine perchlorate; N-Methylescholtzine perchlorate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Eschscholzia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89592

>  <SMILES>
[H][C@]1([C@]2(CO)[C@@H](O2)[C@H]3O)[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)OC=C[C@]13[H]

$$$$
C20H16N2O4
  cdxl220001092517452D

 26 30  0  0  1  0  0  0  0  0999 V2000
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   -0.7177    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2680   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0        0
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  4  6  1  0        0
  5  6  2  0        0
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  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  4 11  2  0        0
  9 12  2  0        0
 10 13  1  6        0
 10 14  1  1        0
 14 15  1  0        0
  2 16  1  0        0
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 17 18  1  0        0
 18  1  1  0        0
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 20 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
M  END
>  <Reference Substance (en)>
Camptothecin

>  <Product number>
89593

>  <CAS number>
7689-03-4

>  <Molecular formula>
C20H16N2O4

>  <Molecular weight>
348.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camptotheca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89593

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3(O)[C@]2([H])C[C@@H](OC(/C=C(C)/C(C)C)=O)[C@@]4(C)[C@@]3(CC[C@]4(C(C)=O)O)O

$$$$
C10H12O4
  cdxl220001092517452D

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    1.1172    1.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0        0
  3  7  1  0        0
  4  5  1  0        0
  5  2  1  0        0
  1  7  1  0        0
  5  6  1  6        0
  7  6  1  6        0
  2  8  1  1        0
  1  9  1  1        0
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 11 12  1  0        0
 12  1  1  0        0
 12 13  2  0        0
 10 14  2  0        0
M  END
>  <Reference Substance (en)>
Cantharidin

>  <Product number>
89594

>  <CAS number>
56-25-7

>  <Molecular formula>
C10H12O4

>  <Molecular weight>
196.20

>  <Synonyms>
Cantharone

>  <Class>
Isoprenoids

>  <Occurrence>
Lytta sp.
Mylabris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89594

>  <SMILES>
[H][C@@]12C3=CC(OC4=C5C(OCO5)=CC6=C4[C@@](CC7=CC(OC8=CC(C2)=CC=C8OC)=CC=C7)([H])N(C)CC6)=C(C=C3CCN1C)OC

$$$$
C15H22O10
  cdxl220001092517452D

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    0.9675    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    0.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  6  7  1  6        0
  3  8  1  6        0
  8  9  1  0        0
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  6 11  1  0        0
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 12 13  1  0        0
 13  5  1  0        0
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 11 16  1  0        0
 16 17  1  0        0
  9 18  1  0        0
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 22  9  1  0        0
  9 23  1  1        0
 18 24  1  1        0
 20 25  1  1        0
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 21 27  1  6        0
 27 28  1  0        0
M  END
>  <Reference Substance (en)>
Catalpol

>  <Product number>
89595

>  <CAS number>
2415-24-9

>  <Molecular formula>
C15H22O10

>  <Molecular weight>
362.33

>  <Synonyms>
Catalpinoside; De(p-hydroxybenzoyl)catalposide

>  <Class>
Isoprenoids

>  <Occurrence>
Catalpa sp.
Euphrasia sp.
Globularia sp.
Picrorhiza sp.
Pinguicula sp.
Plantago sp.
Rehmannia sp.
Scrophularia sp.
Verbascum sp.
Veronica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89595

>  <SMILES>
O[C@H]1CC2=CC3=C(OCO3)C=C2[C@]4([H])[C@@]1([H])C5=C(C6=C(OCO6)C=C5)CN4C

$$$$
C28H42O7
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Caudatin

>  <Product number>
89596

>  <CAS number>
38395-02-7

>  <Molecular formula>
C28H42O7

>  <Molecular weight>
490.64

>  <Class>
Isoprenoids

>  <Occurrence>
Cynanchum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89596

>  <SMILES>
O=C(/C=C/C1=CC=CC=C1)O

$$$$
C37H38N2O6
  cdxl220001092517452D

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  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 17  2  0        0
 16 15  2  0        0
 15 12  1  0        0
 16 17  1  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
  4 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 25 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
 32 36  1  0        0
 21 37  1  6        0
 20 38  1  0        0
  1 39  1  0        0
  4 40  1  6        0
 36 21  1  0        0
 10 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43  9  1  0        0
M  END
>  <Reference Substance (en)>
Cepharanthine

>  <Product number>
89599

>  <CAS number>
481-49-2

>  <Molecular formula>
C37H38N2O6

>  <Molecular weight>
606.72

>  <Synonyms>
O-Methylcepharanoline

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Stephania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89599

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]35O[C@@H]5[C@H](OC(C)=O)[C@@H]4C(C=C6)=COC6=O)([H])C1

$$$$
C20H19NO5
  cdxl220001092517452D

 28 33  0  0  1  0  0  0  0  0999 V2000
    2.1106    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    0.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    0.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -1.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  8  2  0        0
  7  6  2  0        0
  6  3  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12 16  1  0        0
 15 13  1  0        0
 13 14  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18  2  1  0        0
  1 15  1  0        0
 10 19  1  1        0
 11 20  1  6        0
 14 21  1  0        0
 12 22  1  6        0
  3 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  4  1  0        0
  2 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28  1  1  0        0
M  END
>  <Reference Substance (en)>
Chelidonine

>  <Product number>
89600

>  <CAS number>
476-32-4

>  <Molecular formula>
C20H19NO5

>  <Molecular weight>
353.38

>  <Synonyms>
Stylophorine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Chelidonium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89600

>  <SMILES>
O=C1C=C2[C@@H](NC(C)=O)CCC3=CC(OC)=C(C(OC)=C3C2=CC=C1OC)OC

$$$$
C9H8O2
  cdxl220001092517452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.1383    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0        0
  9 11  1  0        0
  8  9  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5  7  1  0        0
  8  7  2  0        0
M  END
>  <Reference Substance (en)>
trans-Cinnamic acid

>  <Product number>
89608

>  <CAS number>
140-10-3

>  <Molecular formula>
C9H8O2

>  <Molecular weight>
148.16

>  <Synonyms>
Phenylacrylic acid; 3-Phenyl 2-propenoic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Cinnamomum sp.
Curcuma sp.
Ephedra sp.
Erythroxylum sp.
Foeniculum sp.
Globularia sp.
Juglans sp.
Musa sp.
Olea sp.
Ononis sp.
Phyllanthus sp.
Piper sp.
Scrophularia sp.
Sorbus sp.
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89608

>  <SMILES>
[H][C@]12[C@]([H])(C(C(O2)=O)=C)CC/C(C)=C\CC/C(C)=C\1

$$$$
C26H34O6
  cdxl220001092517452D

 35 40  0  0  1  0  0  0  0  0999 V2000
    0.4788   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2635   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  1  1        0
  8 16  1  1        0
  7 17  1  1        0
 11 18  1  6        0
 12 19  1  1        0
  2 20  1  1        0
  1 21  1  1        0
  2 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  1  1  0        0
 24 25  1  1        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  2  0        0
 28 31  2  0        0
 22 20  1  1        0
 23 32  1  1        0
 32 33  1  0        0
 33 34  1  0        0
 33 35  2  0        0
M  END
>  <Reference Substance (en)>
Cinobufagin

>  <Product number>
89609

>  <CAS number>
470-37-1

>  <Molecular formula>
C26H34O6

>  <Molecular weight>
442.55

>  <Class>
Isoprenoids

>  <Occurrence>
Bufo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89609

>  <SMILES>
CC1(C)CCCC2=C1C=CC3=C2C(C(C4=C3OC[C@@H]4C)=O)=O

$$$$
C22H25NO6
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.9487    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6564   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6895    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -1.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
  1 22  1  0        0
  4 24  1  0        0
  3 26  1  0        0
 16 28  1  0        0
  1  5  2  0        0
  6  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  5 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
 11  9  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 10 13  2  0        0
 12 14  1  0        0
 13 15  1  0        0
 14 16  1  0        0
 15 16  2  0        0
 14 17  2  0        0
  9 18  1  6        0
 18 19  1  0        0
 19 20  2  0        0
 19 21  1  0        0
M  END
>  <Reference Substance (en)>
Colchicine

>  <Product number>
89610

>  <CAS number>
64-86-8

>  <Molecular formula>
C22H25NO6

>  <Molecular weight>
399.44

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Colchicum sp.
Gloriosa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89610

>  <SMILES>
O=C1[C@@]2(C)[C@]3([H])C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(C(C)(C)C3=CC[C@@]2([H])[C@](C)(C[C@@H](O)[C@]5([H])C(C(/C=C/C(C)(C)OC(C)=O)=O)(C)O)[C@]5(C)C1)=O

$$$$
C15H20O2
  cdxl220001092517452D

 19 20  0  0  1  0  0  0  0  0999 V2000
   -2.4728    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    1.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -1.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  2  0        0
  9 11  1  6        0
  3 12  1  0        0
  5 13  1  0        0
  8 14  1  1        0
  8 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  9  1  0        0
 16 18  2  0        0
 15 19  2  0        0
M  END
>  <Reference Substance (en)>
Costunolide

>  <Product number>
89611

>  <CAS number>
553-21-9

>  <Molecular formula>
C15H20O2

>  <Molecular weight>
232.32

>  <Synonyms>
Costus lactone

>  <Class>
Isoprenoids

>  <Occurrence>
Laurus sp.
Liriodendron sp.
Magnolia sp.
Saussurea sp.
Tanacetum sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89611

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C=C1.[Cl-]

$$$$
C19H20O3
  cdxl220001092517452D

 22 25  0  0  1  0  0  0  0  0999 V2000
   -2.4161   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7021   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9881   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    1.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    2.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
  3 15  1  0        0
  3 16  1  0        0
 12 17  2  0        0
 11 18  2  0        0
 14 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 13  1  0        0
 21 22  1  1        0
M  END
>  <Reference Substance (en)>
Cryptotanshinone

>  <Product number>
89612

>  <CAS number>
35825-57-1

>  <Molecular formula>
C19H20O3

>  <Molecular weight>
296.37

>  <Synonyms>
Tanshinone C

>  <Class>
Quinones

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89612

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=C2O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C1.[Cl-]

$$$$
C38H54O13
  cdxl220001092517452D

 54 58  0  0  1  0  0  0  0  0999 V2000
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 13 11  1  0        0
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 13 14  1  0        0
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  2 16  2  0        0
 14 17  1  6        0
  1 18  1  0        0
 10 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
 13 23  1  1        0
  3 24  1  0        0
  3 25  1  0        0
 21 26  1  6        0
 22 27  1  0        0
 27 28  1  1        0
 27 29  1  0        0
 27 30  1  0        0
 29 31  1  0        0
 29 32  2  0        0
 31 33  2  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 22 38  1  6        0
 35 39  1  0        0
 39 40  1  0        0
 39 41  2  0        0
  5 42  1  6        0
  9 43  1  1        0
 44 18  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 45 50  1  1        0
 47 51  1  1        0
 46 52  1  6        0
 48 53  1  6        0
 53 54  1  0        0
M  END
>  <Reference Substance (en)>
Cucurbitacin E-2-O-glucoside

>  <Product number>
89613

>  <CAS number>
1398-78-3

>  <Molecular formula>
C38H54O13

>  <Molecular weight>
718.84

>  <Synonyms>
Colocynthin; Coloside A; Elaterinide; alpha-Elaterin 2-D-glucopyranoside; Gratiotoxin

>  <Class>
Isoprenoids

>  <Occurrence>
Bryonia sp.
Citrullus sp.
Cucumis sp.
Cucurbita sp.
Gratiola sp.
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89613

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1.[Cl-]

$$$$
C20H19ClO10
  cdxl220001092517452D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -2.5030    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 24 28  1  6        0
 22 29  1  1        0
 13 30  1  0        0
M  CHG  2  10   1  31  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-arabinoside chloride

>  <Product number>
89614

>  <CAS number>
111613-04-8

>  <Molecular formula>
C20H19O10Cl

>  <Molecular weight>
454.82

>  <Class>
Flavonoids

>  <Occurrence>
Aronia sp.
Erica sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89614

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O[C@]5([H])OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1.[Cl-]

$$$$
C27H31ClO16
  cdxl220001092517452D

 44 47  0  0  1  0  0  0  0  0999 V2000
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   -1.1189    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0330    1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    2.2911    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.7447    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7409    3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8880   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -1.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    0.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -2.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -3.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    3.1819    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 22 19  1  6        0
 13 23  1  0        0
 21 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 21  1  0        0
 22 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 22  1  0        0
 32 34  1  6        0
 30 35  1  6        0
 25 36  1  6        0
 27 37  1  6        0
 31 38  1  1        0
 29 39  1  1        0
 26 40  1  1        0
 24 41  1  1        0
 34 42  1  0        0
 37 43  1  0        0
M  CHG  2  10   1  44  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3,5-diglucoside chloride

>  <Product number>
89615

>  <CAS number>
2611-67-8

>  <Molecular formula>
C27H31O16Cl

>  <Molecular weight>
646.99

>  <Synonyms>
Cyanin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Centaurea sp.
Euphorbia sp.
Hydrophyllum sp.
Iris sp.
Orchis sp.
Paeonia sp.
Phaseolus sp.
Primula sp.
Punica sp.
Rosa sp.
Sambucus sp.
Sanguisorba sp.
Urginea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89615

>  <SMILES>
[H][C@@]12[C@]([H])(C([C@@H](O)C2)=C)[C@]3([H])[C@]([H])(C(C(O3)=O)=C)[C@@H](OC(C(CO)=C)=O)CC1=C

$$$$
C21H21ClO11
  cdxl220001092517452D

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   -0.3543    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.8584    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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    1.7897    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7984   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -3.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    2.7492    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
 13 32  1  0        0
M  CHG  2  10   1  33  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-glucoside chloride

>  <Product number>
89616

>  <CAS number>
7084-24-4

>  <Molecular formula>
C21H21O11Cl

>  <Molecular weight>
484.84

>  <Synonyms>
Asterin chloride; Chrysanthemin chloride; Glucocyanidin chloride; Kuromanin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Abelmoschus sp.
Alcea sp.
Aquilegia sp.
Arum sp.
Chaenomeles sp.
Cornus sp.
Echinacea sp.
Garcinia sp.
Gossypium sp.
Hagenia sp.
Hepatica sp.
Orchis sp.
Perilla sp.
Phaseolus sp.
Picea sp.
Potentilla 
sp.
Punica sp.
Rheum sp.
Ribes sp.
Rubus sp.
Sambucus sp.
Sanguisorba sp.
Syzygium sp.
Tabebuia sp.
Urginea sp.
Vaccinium sp.
Vitis sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89616

>  <SMILES>
OC1=C(C(C2=C3C=CC=C2O)=O)C(C3=O)=CC=C1

$$$$
C26H29ClO15
  cdxl220001092517452D

 43 46  0  0  1  0  0  0  0  0999 V2000
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   -2.3933    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    2.3857    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4704    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6892   -3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    3.2763    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 13 22  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
 30 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 36 39  1  6        0
 38 40  1  6        0
 33 41  1  6        0
 37 42  1  1        0
M  CHG  2  10   1  43  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-sambubioside chloride

>  <Product number>
89617

>  <CAS number>
33012-73-6

>  <Molecular formula>
C26H29O15Cl

>  <Molecular weight>
616.96

>  <Synonyms>
Cyanidin 3-(2-O-xylosylglucoside) chloride; Sambicyanin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Abelmoschus sp.
Garcinia sp.
Hibiscus sp.
Sambucus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89617

>  <SMILES>
O=C1C=CC2=CC=C(O)C(O)=C2O1

$$$$
C19H22O6
  cdxl220001092517452D

 29 31  0  0  1  0  0  0  0  0999 V2000
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    2.7607   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -0.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    2.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  4  1  1  0        0
  3  5  1  0        0
  5  6  1  0        0
  2  7  1  0        0
  6  7  1  0        0
  3  8  1  1        0
  5  9  2  0        0
  7 10  1  1        0
  2 11  1  1        0
 10 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  2  0        0
 14 16  1  0        0
 16 17  1  0        0
  1 18  1  6        0
  4 19  1  1        0
  4 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  3  1  0        0
 20 23  2  0        0
 21 24  1  6        0
  2 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27  1  1  0        0
 26 28  2  0        0
 25 29  2  0        0
M  END
>  <Reference Substance (en)>
Cynaropicrin

>  <Product number>
89619

>  <CAS number>
35730-78-0

>  <Molecular formula>
C19H22O6

>  <Molecular weight>
346.38

>  <Class>
Isoprenoids

>  <Occurrence>
Centaurea sp.
Cynara sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89619

>  <SMILES>
O[C@@H]1C(C)=C([C@@H](O)C([C@@]2(C)[C@@]3([H])[C@@](CO4)(OC(C)=O)[C@@]4([H])C[C@@H]2O)=O)C(C)(C)[C@@]([C@H]3OC(C5=CC=CC=C5)=O)(O)C1

$$$$
C14H8O4
  cdxl220001092517452D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.1440    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    1.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  4 15  1  0        0
  8 16  2  0        0
 14 17  1  0        0
  7 18  2  0        0
M  END
>  <Reference Substance (en)>
Danthrone

>  <Product number>
89620

>  <CAS number>
117-10-2

>  <Molecular formula>
C14H8O4

>  <Molecular weight>
240.22

>  <Synonyms>
Chrysazin; 1,8-Dihydroxyanthraquinone

>  <Class>
Quinones

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89620

>  <SMILES>
C=C1CC[C@@]([C@@](CO)(C)[C@H](O)CC2)([H])[C@]2(C)[C@H]1C/C=C3C=COC\3=O

$$$$
C9H6O4
  cdxl220001092517452D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
  1 13  1  0        0
M  END
>  <Reference Substance (en)>
Daphnetin

>  <Product number>
89621

>  <CAS number>
486-35-1

>  <Molecular formula>
C9H6O4

>  <Molecular weight>
178.14

>  <Synonyms>
Daphnetol; 7,8-Dihydroxycoumarin; Ruixiangsu

>  <Class>
Phenylpropanes

>  <Occurrence>
Daphne sp.
Euphorbia sp.
Gnidia sp.
Ovidia sp.
Stellera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89621

>  <SMILES>
[H][C@]([C@]1([H])[C@]([H])(C(C(O1)=O)=C)CC2)(C(CC3)=C)[C@]3([H])C2=C

$$$$
C29H36O10
  cdxl220001092517452D

 41 45  0  0  1  0  0  0  0  0999 V2000
    2.1388   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    2.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1526    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -0.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2 19  1  0        0
 18  3  1  0        0
  3  4  1  0        0
  5 10  1  0        0
  5  8  1  0        0
  9  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  9 10  1  0        0
  9 12  1  0        0
  1 11  1  0        0
 11 12  1  0        0
  7 13  1  6        0
  6 14  1  0        0
 12 15  1  1        0
 11 16  2  0        0
  4 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 18  1  0        0
 18 22  1  6        0
  5 23  1  0        0
 23  2  1  0        0
 10 24  1  0        0
  1 25  1  1        0
 23 26  1  6        0
 26 27  1  0        0
 27 28  1  0        0
 27 29  2  0        0
 28 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 28  1  0        0
 19 35  1  6        0
 35 36  1  0        0
 36 37  1  0        0
 36 38  2  0        0
  5 39  1  1        0
 10 40  1  0        0
  2 41  1  6        0
M  END
>  <Reference Substance (en)>
10-Deacetylbaccatin III

>  <Product number>
89622

>  <CAS number>
32981-86-5

>  <Molecular formula>
C29H36O10

>  <Molecular weight>
544.60

>  <Class>
Isoprenoids

>  <Occurrence>
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89622

>  <SMILES>
OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O.[Cl-]

$$$$
C20H28O4
  cdxl220001092517452D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -1.7460   -1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2446   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4782    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    1.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -0.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  6  7  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 11  6  1  6        0
  8 18  2  0        0
 13 19  1  6        0
 12 20  1  1        0
 14 21  1  0        0
 14 22  1  6        0
 15 23  1  1        0
  7  3  2  0        0
  4 24  2  0        0
 21 25  1  0        0
M  END
>  <Reference Substance (en)>
Dehydroandrographolide

>  <Product number>
89623

>  <CAS number>
134418-28-3

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.44

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89623

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=C2O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C1O.[Cl-]

$$$$
C15H18O2
  cdxl220001092517452D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -0.0757    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0644   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    0.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  4  1  1  0        0
  3  5  1  0        0
  5  6  1  0        0
  2  7  1  0        0
  6  7  1  0        0
  4  8  1  1        0
  3  9  1  1        0
  5 10  2  0        0
  2 11  1  1        0
  1 12  1  6        0
  4 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  3  1  0        0
 13 16  2  0        0
  2 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  1  1  0        0
 18 20  2  0        0
 17 21  2  0        0
M  END
>  <Reference Substance (en)>
Dehydrocostus lactone

>  <Product number>
89624

>  <CAS number>
477-43-0

>  <Molecular formula>
C15H18O2

>  <Molecular weight>
230.31

>  <Synonyms>
Epiligulyl oxide

>  <Class>
Isoprenoids

>  <Occurrence>
Arctium sp.
Laurus sp.
Saussurea sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89624

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1O.[Cl-]

$$$$
C15H11ClO7
  cdxl220001092517452D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.5020   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.2175    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0705    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    1.1442    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
 15 17  1  0        0
 14 18  1  0        0
 13 19  1  0        0
  1 20  1  0        0
  3 21  1  0        0
  8 22  1  0        0
M  CHG  2  10   1  23  -1
M  END
>  <Reference Substance (en)>
Delphinidin chloride

>  <Product number>
89625

>  <CAS number>
528-53-0

>  <Molecular formula>
C15H11O7Cl

>  <Molecular weight>
338.70

>  <Synonyms>
3,3',4',5,5',7-Hexahydroxyflavylium chloride

>  <Class>
Flavonoids

>  <Occurrence>
Aronia sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89625

>  <SMILES>
OC1=CC=C(/C=C/C(CC(/C=C/C2=CC=C(O)C=C2)=O)=O)C=C1OC

$$$$
C27H31ClO17
  cdxl220001092517452D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -1.8321    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    1.8815    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.7447    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    3.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    1.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -1.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -1.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -2.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -3.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -3.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -3.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    3.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    2.7722    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 22 19  1  6        0
 13 23  1  0        0
 21 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 21  1  0        0
 22 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 22  1  0        0
 32 34  1  6        0
 30 35  1  6        0
 25 36  1  6        0
 27 37  1  6        0
 31 38  1  1        0
 29 39  1  1        0
 26 40  1  1        0
 24 41  1  1        0
 34 42  1  0        0
 37 43  1  0        0
 15 44  1  0        0
M  CHG  2  10   1  45  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3,5-diglucoside chloride

>  <Product number>
89626

>  <CAS number>
17670-06-3

>  <Molecular formula>
C27H31O17Cl

>  <Molecular weight>
662.99

>  <Synonyms>
Awobanin A chloride; Delphin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Crocus sp.
Hepatica sp.
Hydrophyllum sp.
Jacaranda sp.
Phaseolus sp.
Punica sp.
Tabebuia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89626

>  <SMILES>
O=C1OCC=C1/C=C/[C@@H]2C(CC[C@@]3([H])[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)=C

$$$$
C21H21ClO12
  cdxl220001092517452D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -2.5031    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.4488    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0740    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -2.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -3.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -3.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    2.3395    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
 13 32  1  0        0
 15 33  1  0        0
M  CHG  2  10   1  34  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3-glucoside chloride

>  <Product number>
89627

>  <CAS number>
6906-38-3

>  <Molecular formula>
C21H21O12Cl

>  <Molecular weight>
500.84

>  <Synonyms>
Delphinin chloride; Myrtillin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Cornus sp.
Jacaranda sp.
Malva sp.
Phaseolus sp.
Picea sp.
Punica sp.
Ribes sp.
Tabebuia sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89627

>  <SMILES>
CC(C)CCCCCCC(NCC1=CC=C(O)C(OC)=C1)=O

$$$$
C20H18O5
  cdxl220001092517452D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.2833    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7140    1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Demethoxycurcumin

>  <Product number>
89628

>  <CAS number>
22608-11-3

>  <Molecular formula>
C20H18O5

>  <Molecular weight>
338.36

>  <Synonyms>
Curcumin II; Monodemethoxycurcumin

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89628

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)CC3=CC[C@@]1([H])[C@@](C[C@@](O7)([
H])[C@]8([H])[C@H](C)[C@]97CC[C@@H](C)CO9)([H])[C@]8(C)CC2

$$$$
C20H28O4
  cdxl220001092517452D

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 23 25  1  0        0
M  END
>  <Reference Substance (en)>
14-Deoxy 11,14-didehydroandrographolide

>  <Product number>
89631

>  <CAS number>
42895-58-9

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.44

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89631

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65CC[C@@H](C)CO6

$$$$
C18H29NO3
  cdxl220001092517452D

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  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
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 16 20  1  0        0
M  END
>  <Reference Substance (en)>
Dihydrocapsaicin

>  <Product number>
89647

>  <CAS number>
19408-84-5

>  <Molecular formula>
C18H29NO3

>  <Molecular weight>
307.43

>  <Synonyms>
8-Methyl N-vanillylnonamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89647

>  <SMILES>
O[C@H]1[C@@H](O)C[C@@]2(C)[C@@](C(C=C3[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@@]([C@H](O)CCC(O)(C)C)(C)O)O)=O)([H])C1

$$$$
C45H72O16
  cdxl220001092517452D

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 50 51  1  0        0
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M  END
>  <Reference Substance (en)>
Dioscin

>  <Product number>
89648

>  <CAS number>
19057-60-4

>  <Molecular formula>
C45H72O16

>  <Molecular weight>
869.06

>  <Synonyms>
Collettiside III; Polyphyllin III

>  <Class>
Isoprenoids

>  <Occurrence>
Costus sp.
Paris sp.
Smilax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89648

>  <SMILES>
O=C(C1=CO[C@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)([H])/C([C@@H]1CC(O)=O)=C/C)OC

$$$$
C27H42O3
  cdxl220001092517452D

 35 40  0  0  1  0  0  0  0  0999 V2000
    2.0997    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8122    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8122    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 26  1  1        0
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 25 34  1  6        0
  5 35  1  1        0
M  END
>  <Reference Substance (en)>
Diosgenin

>  <Product number>
89649

>  <CAS number>
512-04-9

>  <Molecular formula>
C27H42O3

>  <Molecular weight>
414.63

>  <Synonyms>
Nitogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Aletris sp.
Allium sp.
Capsicum sp.
Costus sp.
Dioscorea sp.
Lycium sp.
Paris sp.
Polygonatum sp.
Smilax sp.
Solanum sp.
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89649

>  <SMILES>
O=C1C2=CC(O)=C(O)C3=C2C4=C(O1)C(O)=C(O)C=C4C(O3)=O

$$$$
C27H44O7
  cdxl220001092517452D

 37 40  0  0  1  0  0  0  0  0999 V2000
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   -1.2568   -2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 17  1  1        0
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M  END
>  <Reference Substance (en)>
beta-Ecdysone

>  <Product number>
89651

>  <CAS number>
5289-74-7

>  <Molecular formula>
C27H44O7

>  <Molecular weight>
480.64

>  <Synonyms>
Commisterone; Crustecdysone; beta-Ecdysterone; 20-Hydroxy alpha-ecdysone; Isoinokosterone; Polypodine A; Polypodine C; Viticosterone

>  <Class>
Isoprenoids

>  <Occurrence>
Achyranthes sp.
Aerva sp.
Cyanotis sp.
Morus sp.
Paris sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89651

>  <SMILES>
OC(C(C=C1O)=O)=C(CCCCCCCCCCC)C1=O

$$$$
C17H24O11
  cdxl220001092517452D

 29 30  0  0  1  0  0  0  0  0999 V2000
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 27 28  2  0        0
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  9 27  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  5  7  1  0        0
  7  8  2  0        0
  4  9  1  1        0
  3 10  2  0        0
 10 11  1  0        0
  2 12  1  0        0
  2 13  1  1        0
 14 12  1  1        0
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 15 16  1  0        0
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 16 20  1  1        0
 18 21  1  1        0
 17 22  1  6        0
 19 23  1  6        0
 20 24  1  0        0
M  END
>  <Reference Substance (en)>
Oleoside 11-methyl ester

>  <Product number>
89652

>  <CAS number>
60539-23-3

>  <Molecular formula>
C17H24O11

>  <Molecular weight>
404.37

>  <Synonyms>
Methyloleoside

>  <Class>
Isoprenoids

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89652

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@H](O)CC3=C(O)C=C(O)C=C3O2)C=C1O

$$$$
C14H6O8
  cdxl220001092517452D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  9 17  2  0        0
  5 18  2  0        0
  2 19  1  0        0
  1 20  1  0        0
 14 21  1  0        0
 13 22  1  0        0
M  END
>  <Reference Substance (en)>
Ellagic acid

>  <Product number>
89653

>  <CAS number>
476-66-4

>  <Molecular formula>
C14H6O8

>  <Molecular weight>
302.20

>  <Synonyms>
Alizarin Yellow; Benzoaric acid; Elagostasine; Eleagic acid; Gallogen; Lagistase

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ailanthus sp.
Aleurites sp.
Arctostaphylos sp.
Bridelia sp.
Canarium sp.
Castanea sp.
Casuarina sp.
Cochlospermum sp.
Cornus sp.
Cyamopsis sp.
Dendranthema sp.
Eucalyptus sp.
Euphorbia sp.
Filipendula
 sp.
Flueggea sp.
Geranium sp.
Haematoxylum sp.
Hippophae sp.
Liquidambar sp.
Lithospermum sp.
Lycopus sp.
Myrtus sp.
Phyllanthus sp.
Potentilla sp.
Punica sp.
Quillaja sp.
Ricinus sp.
Sanguisorba sp.

Sapium sp.
Shorea sp.
Syzygium sp.
Terminalia sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89653

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)CC4=C(O)C=C(O)C=C4O2)C=C1O

$$$$
C17H26O4
  cdxl220001092517452D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -4.2804    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    0.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  3  8  1  0        0
  1  9  2  0        0
  4 10  2  0        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Embelin

>  <Product number>
89654

>  <CAS number>
550-24-3

>  <Molecular formula>
C17H26O4

>  <Molecular weight>
294.39

>  <Synonyms>
Embelic acid; Emberine

>  <Class>
Quinones

>  <Occurrence>
Embelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89654

>  <SMILES>
O[C@H](C=C)C/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C15H14O7
  cdxl220001092517452D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -2.5060   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
 15 18  1  0        0
  8 19  1  6        0
  3 20  1  0        0
  1 21  1  0        0
 13 22  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Epigallocatechin

>  <Product number>
89655

>  <CAS number>
970-74-1

>  <Molecular formula>
C15H14O7

>  <Molecular weight>
306.27

>  <Synonyms>
EGC

>  <Class>
Flavonoids

>  <Occurrence>
Agrimonia sp.
Camellia sp.
Casuarina sp.
Ephedra sp.
Geranium sp.
Ginkgo sp.
Hippophae sp.
Illicium sp.
Juniperus sp.
Maytenus sp.
Phyllanthus sp.
Potentilla sp.
Primula sp.
Rosa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89655

>  <SMILES>
O=C1C=CC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O1

$$$$
C22H18O11
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.8561    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    1.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    3.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -2.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -3.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
 15 18  1  0        0
  8 19  1  6        0
  3 20  1  0        0
  1 21  1  0        0
 19 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 23 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 23  1  0        0
 28 30  1  0        0
 27 31  1  0        0
 26 32  1  0        0
 13 33  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Epigallocatechin 3-gallate

>  <Product number>
89656

>  <CAS number>
989-51-5

>  <Molecular formula>
C22H18O11

>  <Molecular weight>
458.38

>  <Synonyms>
EGCG

>  <Class>
Tannins

>  <Occurrence>
Acacia sp.
Agrimonia sp.
Camellia sp.
Casuarina sp.
Hamamelis sp.
Hippophae sp.
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89656

>  <SMILES>
[H][C@]([C@H](OC(C)=O)C1(CC[C@H]2[C@H](C2(C)C)/C=C3/C)OC1)([C@@H](OC(CC4=CC=CC=C4)=O)[C@@H](C)C5)[C@@]5(OC(C)=O)C3=O

$$$$
C11H18KNO10S2
  cdxl220001092517452D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -0.0095    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.0838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    1.5398    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5897    0.1966    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 21 22  2  0        0
 21 23  2  0        0
 21 24  1  0        0
  8 21  1  0        0
  9  1  1  0        0
  1  2  1  0        0
  1  3  2  0        0
  2  4  1  0        0
  4  5  1  1        0
  4  6  1  0        0
  6  7  2  0        0
  3  8  1  0        0
 10  9  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 14 16  1  6        0
 12 17  1  6        0
 11 18  1  1        0
 13 19  1  1        0
 16 20  1  0        0
M  CHG  2  24  -1  25   1
M  END
>  <Reference Substance (en)>
Epiprogoitrin potassium salt

>  <Product number>
89657

>  <CAS number>
21087-74-1

>  <Molecular formula>
C11H18NO10S2K

>  <Molecular weight>
427.49

>  <Synonyms>
2(S)-Hydroxy 3-butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Crambe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89657

>  <SMILES>
[H][C@@]1(N(C)C2=C3C=CC=C2)C4=C(C(C=CC=C5)=C5N4)CCN1C3=O

$$$$
C15H16O9
  cdxl220001092517452D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -0.0004    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1435   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  1 12  1  0        0
  2 13  1  0        0
 14 13  1  1        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 16 20  1  1        0
 18 21  1  1        0
 17 22  1  6        0
 19 23  1  6        0
 20 24  1  0        0
M  END
>  <Reference Substance (en)>
Esculin

>  <Product number>
89659

>  <CAS number>
531-75-9

>  <Molecular formula>
C15H16O9

>  <Molecular weight>
340.29

>  <Synonyms>
Aesculin; Bicolorin; Crataegin; 6,7-Dihydroxycoumarin 6-glucoside; Enallachrome; Escosyl; Esculetin 6-O-glucoside; Esculoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Capsicum sp.
Cichorium sp.
Fraxinus sp.
Olea sp.
Symphoricarpus sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89659

>  <SMILES>
OC1=CC=C(/C=C/C(O)=O)C=C1OC

$$$$
C32H40O8
  cdxl220001092517452D

 41 45  0  0  1  0  0  0  0  0999 V2000
    1.6854    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6788   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8615    1.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2234    1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3367    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  3  2  1  0        0
  1  3  1  6        0
  6  4  1  1        0
  5  6  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  7  1  1  0        0
  8 10  1  0        0
  1  9  1  0        0
  9 12  1  0        0
 10 11  2  0        0
 11 18  1  0        0
 17 12  1  0        0
  7 13  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  2  0        0
 18 17  1  0        0
 18 19  1  6        0
 17 19  1  6        0
 10 20  1  0        0
 19 21  1  0        0
 19 22  1  0        0
  6 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  5  1  0        0
 23 26  1  6        0
 26 27  1  0        0
 27 28  2  0        0
 27 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
 24 36  1  6        0
  5 37  1  6        0
 37 38  1  0        0
 38 39  2  0        0
 38 40  1  0        0
  8 41  2  0        0
M  END
>  <Reference Substance (en)>
Euphorbiasteroid

>  <Product number>
89661

>  <CAS number>
28649-59-4

>  <Molecular formula>
C32H40O8

>  <Molecular weight>
552.67

>  <Class>
Isoprenoids

>  <Occurrence>
Euphorbia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89661

>  <SMILES>
O=C1[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3([H])[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O[C@](C=C)(C)C1

$$$$
C19H17N3O
  cdxl220001092517452D

 24 28  0  0  1  0  0  0  0  0999 V2000
   -0.2114    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    0.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  6  1  0        0
  5  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  1  1        0
  8 16  2  0        0
  7 17  1  0        0
  1 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20  2  1  0        0
 18 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 19  1  0        0
M  END
>  <Reference Substance (en)>
Evodiamine

>  <Product number>
89662

>  <CAS number>
518-17-2

>  <Molecular formula>
C19H17N3O

>  <Molecular weight>
303.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89662

>  <SMILES>
CC1=CC(O)=C(C2=O)C(C(C3=C2C(O)=CC(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)OC)=C3)=O)=C1

$$$$
C10H10O4
  cdxl220001092517452D

 14 14  0  0  0  0  0  0  0  0999 V2000
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   -1.0708   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0726    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5004   -0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    1.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  2  0        0
 12 14  1  0        0
  3 10  1  0        0
  8 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  2  9  1  0        0
M  END
>  <Reference Substance (en)>
trans-Ferulic acid

>  <Product number>
89663

>  <CAS number>
537-98-4

>  <Molecular formula>
C10H10O4

>  <Molecular weight>
194.19

>  <Synonyms>
Coniferic acid; 4-Hydroxy 3-methoxy trans-cinnamic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Allium sp.
Anagallis sp.
Angelica sp.
Apium sp.
Avena sp.
Brassica sp.
Bupleurum sp.
Calendula sp.
Catalpa sp.
Chamaemelum sp.
Cichorium sp.
Cicuta sp.
Cimicifuga sp.
Cinnamomum sp.
Citrus s
p.
Cocos sp.
Consolida sp.
Cornus sp.
Elaeis sp.
Euphorbia sp.
Euphrasia sp.
Ferula sp.
Foeniculum sp.
Geranium sp.
Haematoxylum sp.
Hedera sp.
Humulus sp.
Illicium sp.
Iris sp.
Jacaranda sp.
Linum sp
.
Lycopodium sp.
Lycopus sp.
Manihot sp.
Maytenus sp.
Melissa sp.
Mentha sp.
Mentzelia sp.
Musa sp.
Olea sp.
Ononis sp.
Piper sp.
Potentilla sp.
Pterocarpus sp.
Rhododendron sp.
Ricinus sp.
Rosmarinus
 sp.
Salvia sp.
Sambucus sp.
Scrophularia sp.
Secale sp.
Sesamum sp.
Sinapis sp.
Syzygium sp.
Tanacetum sp.
Thymus sp.
Urtica sp.
Verbascum sp.
Veronica sp.
Virola sp.
Viscum sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89663

>  <SMILES>
[H][C@]1(O2)C[C@@H](O)C=C[C@@]13C4=C2C(OC)=CC=C4CN(C)CC3.Br

$$$$
C22H34O7
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
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    1.7755   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7782    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
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  8 20  1  1        0
  7 21  1  1        0
  9 22  1  6        0
  6 23  1  6        0
  3 24  1  0        0
  3 25  1  0        0
  4 26  1  6        0
  5 27  1  1        0
 20 28  1  0        0
 28 29  1  0        0
 28 30  2  0        0
M  END
>  <Reference Substance (en)>
Forskolin

>  <Product number>
89664

>  <CAS number>
66575-29-9

>  <Molecular formula>
C22H34O7

>  <Molecular weight>
410.51

>  <Synonyms>
Coleonol; Colforsin

>  <Class>
Isoprenoids

>  <Occurrence>
Coleus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89664

>  <SMILES>
OC1=C(O)C=C([C@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)CC4=C(O)C=C(O)C=C4O2)C=C1O

$$$$
C21H20O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -3.5790    0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2933   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 23 30  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  1  0        0
  3 16  1  0        0
  8 17  2  0        0
  7 18  2  0        0
 11 19  1  0        0
 13 20  1  0        0
 21 20  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 24 27  1  1        0
 26 28  1  6        0
 25 29  1  6        0
M  END
>  <Reference Substance (en)>
Frangulin A

>  <Product number>
89665

>  <CAS number>
521-62-0

>  <Molecular formula>
C21H20O9

>  <Molecular weight>
416.39

>  <Synonyms>
Emodin L-rhamnoside; Franguloside; Rhamnoxanthin

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89665

>  <SMILES>
O=C1CC[C@@]2(C)[C@](C[C@H](O)C3=C2C(C[C@@]4(C)[C@@]3(C)[C@@H](O)C[C@]4([H])[C@@H](CC(C[C@@H](C)C(O)=O)=O)C)=O)([H])C1(C)C

$$$$
C17H22BrNO3
  cdxl220001092517452D

 23 25  0  0  1  0  0  0  0  0999 V2000
    0.6500   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6420   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    1.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   -1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    1.2797    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  2 21  1  0        0
 13  1  2  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4 12  2  0        0
  5  6  1  0        0
  5 16  2  0        0
  6  7  1  0        0
  7 10  1  0        0
 10  8  1  6        0
  6  9  1  1        0
 14 10  1  0        0
 10 11  1  0        0
 11  1  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 12 15  1  0        0
 14 16  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 14 19  1  6        0
 19 18  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Galanthamine hydrobromide

>  <Product number>
89666

>  <CAS number>
1953-04-4

>  <Molecular formula>
C17H21NO3 × HBr

>  <Molecular weight>
368.27

>  <Synonyms>
Lycoremine hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Galanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89666

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](C[C@H](O)C([C@@](C(C[C@]3([H])[C@H](C)CC(C[C@@H](C)C(O)=O)=O)=O)(C)[C@]3(C)C4)=C2C4=O)([H])C1(C)C

$$$$
C22H18O11
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
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  1  2  2  0        0
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  4  1  1  0        0
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  9 11  1  1        0
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  8 19  1  6        0
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 13 33  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Gallocatechin 3-gallate

>  <Product number>
89667

>  <CAS number>
4233-96-9

>  <Molecular formula>
C22H18O11

>  <Molecular weight>
458.38

>  <Synonyms>
GCG

>  <Class>
Tannins

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89667

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC(C([C@@](C(C[C@]3([H])[C@H](C)CC(CC(C)C(O)=O)=O)=O)(C)[C@]3(C)[C@@H]4OC(C)=O)=C2C4=O)=O)([H])C1(C)C

$$$$
C30H44O7
  cdxl220001092517452D

 39 42  0  0  1  0  0  0  0  0999 V2000
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 25 13  1  0        0
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 26 27  1  6        0
 26 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  2  0        0
 30 32  1  0        0
 32 33  1  6        0
 25 34  1  6        0
 23 35  1  6        0
 14 36  1  6        0
M  END
>  <Reference Substance (en)>
Ganoderic acid A

>  <Product number>
89668

>  <CAS number>
81907-62-2

>  <Molecular formula>
C30H44O7

>  <Molecular weight>
516.68

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89668

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@]1([H])CC=C3CO)OC

$$$$
C30H44O7
  cdxl220001092517452D

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  4 32  1  6        0
  8 33  1  1        0
 15 34  2  0        0
 22 35  2  0        0
 24 36  1  6        0
M  END
>  <Reference Substance (en)>
Ganoderic acid B

>  <Product number>
89669

>  <CAS number>
81907-61-1

>  <Molecular formula>
C30H44O7

>  <Molecular weight>
516.67

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89669

>  <SMILES>
O=C1C(C/C=C(C)/CC/C=C(C)\C1)=C(C)C

$$$$
C32H42O9
  cdxl220001092517452D

 43 46  0  0  1  0  0  0  0  0999 V2000
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   -1.8492   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 43  1  0        0
 24 41  1  0        0
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 10  5  1  0        0
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  5 19  1  1        0
 17 20  1  0        0
 20 21  1  0        0
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 22 23  1  0        0
 23 24  1  0        0
 11 25  1  6        0
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 14 29  2  0        0
 17 30  1  6        0
 12 31  1  1        0
  4 32  1  6        0
  8 33  2  0        0
 15 34  2  0        0
 22 35  2  0        0
 24 36  1  0        0
 13 37  1  1        0
 37 38  1  0        0
 38 39  1  0        0
 38 40  2  0        0
M  END
>  <Reference Substance (en)>
Ganoderic acid F

>  <Product number>
89672

>  <CAS number>
98665-15-7

>  <Molecular formula>
C32H42O9

>  <Molecular weight>
570.67

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89672

>  <SMILES>
OC1=CC=CC(CCCCCCCCCCCCC)=C1C(O)=O

$$$$
C17H24O10
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
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   -0.4995   -0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9247   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1130    3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    3.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -2.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 29  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  4 10  1  0        0
 10 11  2  0        0
  3 12  1  1        0
  6 13  1  1        0
  7 14  1  0        0
 14 15  1  0        0
  5 16  1  1        0
 12 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 22 23  1  6        0
 17 24  1  6        0
 20 25  1  6        0
 21 26  1  1        0
 19 27  1  1        0
 27 28  1  0        0
M  END
>  <Reference Substance (en)>
Geniposide

>  <Product number>
89675

>  <CAS number>
24512-63-8

>  <Molecular formula>
C17H24O10

>  <Molecular weight>
388.37

>  <Class>
Isoprenoids

>  <Occurrence>
Arbutus sp.
Cornus sp.
Eucommia sp.
Euphrasia sp.
Gardenia sp.
Rehmannia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89675

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)CO8)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C10H18O
  cdxl220001092517452D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -2.1407    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1407    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  3  1  0        0
  2  4  1  0        0
  1  5  1  0        0
  4  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  8 10  1  0        0
 10 11  1  0        0
M  END
>  <Reference Substance (en)>
Geraniol

>  <Product number>
89676

>  <CAS number>
106-24-1

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
Geranyl alcohol; Lemonol; (E)-Nerol

>  <Class>
Isoprenoids

>  <Occurrence>
Acacia sp.
Bowdichia sp.
Callitris sp.
Carica sp.
Chaenomeles sp.
Cymbopogon sp.
Ferula sp.
Geranium sp.
Ilex sp.
Lippia sp.
Melissa sp.
Mentha sp.
Nepeta sp.
Passiflora sp.
Stevia sp.
Syzygium sp.
Th
uja sp.
Thymus sp.
Vitis sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89676

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C
@](CCC=C(C)C)(O)C)C

$$$$
C15H22O
  cdxl220001092517452D

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    0.0026   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0031    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4320    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1420   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5 10  1  0        0
  4  6  2  0        0
  3  7  2  0        0
  7  8  1  0        0
  7  9  1  0        0
 10 11  2  0        0
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 12 13  1  0        0
 13 14  1  0        0
 14  1  2  0        0
 14 15  1  0        0
 10 16  1  0        0
M  END
>  <Reference Substance (en)>
Germacrone

>  <Product number>
89677

>  <CAS number>
6902-91-6

>  <Molecular formula>
C15H22O

>  <Molecular weight>
218.34

>  <Class>
Isoprenoids

>  <Occurrence>
Curcuma sp.
Eugenia sp.
Geranium sp.
Rhododendron sp.
Pimpinella sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89677

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O)C)C

$$$$
C20H32O3
  cdxl220001092517452D

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   -4.2833   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -1.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
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 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
M  END
>  <Reference Substance (en)>
Ginkgolic acid C13:0

>  <Product number>
89678

>  <CAS number>
20261-38-5

>  <Molecular formula>
C20H32O3

>  <Molecular weight>
320.47

>  <Synonyms>
Ginkgoneolic acid; 6-Tridecylsalicylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89678

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]1([H])C[C@@H](O)[C@@]5([H])[C@]2(CC[C@]5([H])[C@](CCC=C(C)C)(O)C)C

$$$$
C53H90O22
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginsenoside Rb3

>  <Product number>
89679

>  <CAS number>
68406-26-8

>  <Molecular formula>
C53H90O22

>  <Molecular weight>
1079.29

>  <Synonyms>
Gypenoside IV

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89679

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]5([H])[C@]2(CC[C@]5([H])[C@](CCC=C(C)C)(O)C)C

$$$$
C42H72O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginsenoside Rg2

>  <Product number>
89680

>  <CAS number>
52286-74-5

>  <Molecular formula>
C42H72O13

>  <Molecular weight>
785.03

>  <Synonyms>
Chikusetsusaponin I; Panaxoside Rg2; Prosapogenin C2

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89680

>  <SMILES>
O[C@@H](C/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N/OS(=O)([O-])=O)C2=CC=CC=C2.[K+]

$$$$
C42H72O13
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Ginsenoside Rg3

>  <Product number>
89681

>  <CAS number>
14197-60-5

>  <Molecular formula>
C42H72O13

>  <Molecular weight>
785.03

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89681

>  <SMILES>
CS(CCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O)(=O)=O.[K+]

$$$$
C36H62O9
  cdxl220001092517452D

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  7 38  1  6        0
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 42 48  1  1        0
 45 49  1  0        0
 40 50  1  1        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rh1

>  <Product number>
89682

>  <CAS number>
63223-86-9

>  <Molecular formula>
C36H62O9

>  <Molecular weight>
638.89

>  <Synonyms>
Prosapogenin A2; Sanchinoside B2; Sanchinoside Rh1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89682

>  <SMILES>
CSCCCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C36H62O8
  cdxl220001092517452D

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 46 48  1  0        0
 43 49  1  6        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rh2

>  <Product number>
89683

>  <CAS number>
78214-33-2

>  <Molecular formula>
C36H62O8

>  <Molecular weight>
622.89

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89683

>  <SMILES>
CS(CCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O)=O.[K+]

$$$$
C15H20KNO10S2
  cdxl220001092517452D

 29 29  0  0  1  0  0  0  0  0999 V2000
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M  CHG  2  28  -1  29   1
M  END
>  <Reference Substance (en)>
Glucobarbarin potassium salt

>  <Product number>
89684

>  <CAS number>
21087-78-5

>  <Molecular formula>
C15H20NO10S2K

>  <Molecular weight>
477.55

>  <Synonyms>
2(S)-Hydroxy 2-phenylethylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Barbarea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89684

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1S/C(CCC=C)=N/OS(=O)([O-])=O.[K+]

$$$$
C11H20KNO11S3
  cdxl220001092517452D

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 23 25  2  0        0
 23 26  1  0        0
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 10  7  1  6        0
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M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucocheirolin potassium salt

>  <Product number>
89685

>  <CAS number>
15592-36-6

>  <Molecular formula>
C11H20NO11S3K

>  <Molecular weight>
477.57

>  <Synonyms>
3-(Methylsulfonyl)propylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89685

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](S/C(CCC2=CC=CC=C2)=N/OS(=O)([O-])=O)O[C@H](CO)[C@H]1O.[K+]

$$$$
C12H22KNO9S3
  cdxl220001092517452D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -3.2151    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    0.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    1.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.4127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.8394    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 22 23  2  0        0
 22 24  2  0        0
 22 25  1  0        0
 10 22  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  9 10  1  0        0
 11  8  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 12 17  1  1        0
 13 18  1  6        0
 14 19  1  1        0
 15 20  1  6        0
 20 21  1  0        0
M  CHG  2  25  -1  26   1
M  END
>  <Reference Substance (en)>
Glucoerucin potassium salt

>  <Product number>
89686

>  <CAS number>
15592-37-7

>  <Molecular formula>
C12H22NO9S3K

>  <Molecular weight>
459.60

>  <Synonyms>
4-Methylthiobutylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Camelina sp.
Eruca sp.
Sinapis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89686

>  <SMILES>
CS(/C=C/CC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O)=O.[K+]

$$$$
C11H20KNO10S3
  cdxl220001092517452D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -2.5880    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.0002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.4269    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 22 23  2  0        0
 22 24  2  0        0
 22 25  1  0        0
  9 22  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  6  8  2  0        0
  8  9  1  0        0
 10  7  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
  2 21  2  0        0
M  CHG  2  25  -1  26   1
M  END
>  <Reference Substance (en)>
Glucoiberin potassium salt

>  <Product number>
89687

>  <CAS number>
15592-34-4

>  <Molecular formula>
C11H20NO10S3K

>  <Molecular weight>
461.57

>  <Synonyms>
3-(Methylsulfinyl)propylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Caparis sp.
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89687

>  <SMILES>
O=C1C2=CC(OC)=C(O)C=C2OC=C1C3=CC=C(O)C=C3

$$$$
C11H18KNO9S2
  cdxl220001092517452D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -1.1591    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    0.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.4127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.8394    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 20 21  2  0        0
 20 22  2  0        0
 20 23  1  0        0
  7 20  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  4  6  2  0        0
  6  7  1  0        0
  8  5  1  6        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  8  1  0        0
  9 14  1  1        0
 10 15  1  6        0
 11 16  1  1        0
 12 17  1  6        0
 17 18  1  0        0
  1 19  2  0        0
M  CHG  2  23  -1  24   1
M  END
>  <Reference Substance (en)>
Gluconapin potassium salt

>  <Product number>
89688

>  <CAS number>
245550-57-6

>  <Molecular formula>
C11H18NO9S2K

>  <Molecular weight>
411.49

>  <Synonyms>
3-Butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Crambe sp.
Sinapis sp.
Wasabi sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89688

>  <SMILES>
O=C1C2=CC(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(O)C=C4

$$$$
C15H20KNO9S2
  cdxl220001092517452D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.3728    1.6568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    1.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    1.6268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.0316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.2464    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  2  0        0
 24 27  1  0        0
  6 24  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 19  1  6        0
 15 20  1  6        0
 14 21  1  1        0
 16 22  1  1        0
 19 23  1  0        0
 13  1  1  6        0
M  CHG  2  27  -1  28   1
M  END
>  <Reference Substance (en)>
Gluconasturtiin potassium salt

>  <Product number>
89689

>  <CAS number>
18425-76-8

>  <Molecular formula>
C15H20NO9S2K

>  <Molecular weight>
461.55

>  <Synonyms>
2-Phenylethylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Barbarea sp.
Brassica sp.
Lepidium sp.
Nasturtium sp.
Raphanus sp.
Sinapis sp.
Wasabi sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89689

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C(C=C4[C@]2(CC[C@](CC5)(C)[C@@]4([H])C[C@@]5(C)C(O)=O)C)=O

$$$$
C12H20KNO10S3
  cdxl220001092517452D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -0.3546    1.6507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    2.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    1.6476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    2.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    0.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    2.0591    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.2422    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  2  0        0
 23 26  1  0        0
  6 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  6        0
 14 19  1  6        0
 13 20  1  1        0
 15 21  1  1        0
 18 22  1  0        0
 12  1  1  6        0
M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucoraphenin potassium salt

>  <Product number>
89690

>  <CAS number>
108844-81-1

>  <Molecular formula>
C12H20NO10S3K

>  <Molecular weight>
473.58

>  <Synonyms>
4-Methylsulfinyl 3-butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Raphanus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89690

>  <SMILES>
O=C1C2=C(O)C=C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2OC(C4=CC(O)=C(O)C=C4)=C1O

$$$$
C16H12O5
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   -0.3578   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3554    1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Glycitein

>  <Product number>
89692

>  <CAS number>
40957-83-3

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
4',7-Dihydroxy 6-methoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89692

>  <SMILES>
CC1=C2C(C=C(C(C)C)C=C1)=C(C)C=C2

$$$$
C22H22O10
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.0690   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2125    2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
  2 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
 20 19  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 23 28  1  1        0
 21 29  1  1        0
 26 30  1  0        0
M  END
>  <Reference Substance (en)>
Glycitin

>  <Product number>
89693

>  <CAS number>
40246-10-4

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.41

>  <Synonyms>
4',7-Dihydroxy 6-methoxyisoflavone 7-O-glucoside; Glycitein 7-O-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89693

>  <SMILES>
O=C1CC[C@@]2(C)C(CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC(/C4=C/C)=O)[H])=C1

$$$$
C30H46O4
  cdxl220001092517452D

 37 41  0  0  1  0  0  0  0  0999 V2000
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    1.2871    2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 22  1  0        0
 21 11  2  0        0
 11 12  1  0        0
 10 13  1  1        0
  2 14  1  1        0
  3 15  1  0        0
  3 16  1  0        0
  6 17  1  6        0
 22 18  1  6        0
  9 19  1  6        0
 12 20  2  0        0
 21 22  1  0        0
 21 25  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 26  1  0        0
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 25 30  1  0        0
 26 27  1  0        0
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 29 30  1  0        0
 26 31  1  1        0
 25 32  1  1        0
  5 33  1  1        0
 29 34  1  6        0
M  END
>  <Reference Substance (en)>
18beta-Glycyrrhetinic acid

>  <Product number>
89694

>  <CAS number>
471-53-4

>  <Molecular formula>
C30H46O4

>  <Molecular weight>
470.70

>  <Synonyms>
18beta-Glycyrrhetic acid; Glycyrrhetin; Subglycyrrhelinic acid; Uralenic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89694

>  <SMILES>
O=C1CC[C@@]2(C)C(CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC(/C4=C\C)=O)[H])=C1

$$$$
C21H20O13
  cdxl220001092517452D

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   -3.2136    2.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
  4 21  1  0        0
  8 22  1  0        0
 13 23  1  0        0
 24 21  1  1        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 28 30  1  1        0
 26 31  1  1        0
 29 32  1  6        0
 27 33  1  6        0
 31 34  1  0        0
M  END
>  <Reference Substance (en)>
Gossypin

>  <Product number>
89695

>  <CAS number>
652-78-8

>  <Molecular formula>
C21H20O13

>  <Molecular weight>
480.38

>  <Synonyms>
Gossypetin 8-glucoside; 3,3',4',5,7,8-Hexahydroxyflavone 8-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Drosera sp.
Gossypium sp.
Helichrysum sp.
Hibiscus sp.
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89695

>  <SMILES>
CC1=NCCC2=C1NC3=C2C=CC(OC)=C3

$$$$
C15H18
  cdxl220001092517452D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7611    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  2  0        0
  5  7  2  0        0
  6  7  1  0        0
  3  8  1  0        0
  6  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
  2 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14  1  2  0        0
 14 15  1  0        0
M  END
>  <Reference Substance (en)>
Guaiazulene

>  <Product number>
89697

>  <CAS number>
489-84-9

>  <Molecular formula>
C15H18

>  <Molecular weight>
198.31

>  <Class>
Isoprenoids

>  <Occurrence>
Ficus sp.
Guaiacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89697

>  <SMILES>
CC1=NCCC2=C1NC3=C2C=CC(O)=C3.Cl

$$$$
C21H28O2
  cdxl220001092517452D

 26 29  0  0  1  0  0  0  0  0999 V2000
    1.0998    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -2.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  2  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  2  0        0
  7 16  1  1        0
 11 17  1  6        0
 12 18  1  1        0
  2 19  1  6        0
  1 20  1  1        0
  2 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23  1  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 22 26  2  0        0
M  END
>  <Reference Substance (en)>
Guggulsterone E

>  <Product number>
89698

>  <CAS number>
39025-24-6

>  <Molecular formula>
C21H28O2

>  <Molecular weight>
312.45

>  <Class>
Isoprenoids

>  <Occurrence>
Commiphora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89698

>  <SMILES>
CC1=NC=CC2=C1NC3=C2C=CC(OC)=C3

$$$$
C21H28O2
  cdxl220001092517452D

 26 29  0  0  1  0  0  0  0  0999 V2000
    1.0998    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -1.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    0.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  2  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  2  0        0
  7 16  1  1        0
 11 17  1  6        0
 12 18  1  1        0
  2 19  1  6        0
  1 20  1  1        0
  2 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23  1  1  0        0
 23 24  2  0        0
 22 25  2  0        0
 24 26  1  0        0
M  END
>  <Reference Substance (en)>
Guggulsterone Z

>  <Product number>
89699

>  <CAS number>
39025-23-5

>  <Molecular formula>
C21H28O2

>  <Molecular weight>
312.45

>  <Class>
Isoprenoids

>  <Occurrence>
Commiphora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89699

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@]1([C@H](O)C[C@@]2(O)C)O

$$$$
C13H14N2O
  cdxl220001092517452D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0786    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
 12 15  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
M  END
>  <Reference Substance (en)>
Harmaline

>  <Product number>
89700

>  <CAS number>
304-21-2

>  <Molecular formula>
C13H14N2O

>  <Molecular weight>
214.27

>  <Synonyms>
3,4-Dihydroharmine; Harmidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Banisteriopsis sp.
Peganum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89700

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(OC)=O)[C@]1(C(C[C@@H]2C)=O)O

$$$$
C12H13ClN2O
  cdxl220001092517452D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.9685   -1.4298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.3386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    0.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -0.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  2  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  3  1  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 11  1  0        0
 13 16  1  0        0
M  END
>  <Reference Substance (en)>
Harmalol hydrochloride

>  <Product number>
89701

>  <CAS number>
6028-07-5

>  <Molecular formula>
C12H12N2O × HCl

>  <Molecular weight>
236.70

>  <Synonyms>
Harmidol hydrochloride; 11-Hydroxyharmalan hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Banisteriopsis sp.
Hippophae sp.
Peganum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89701

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])CC(C)(C)CC5)[C@@]3(C)CC[C@]45C(O)=O)([H])[C@]1(C)CO

$$$$
C13H12N2O
  cdxl220001092517452D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0786    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1920    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0144   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
 12 15  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
M  END
>  <Reference Substance (en)>
Harmine

>  <Product number>
89702

>  <CAS number>
442-51-3

>  <Molecular formula>
C13H12N2O

>  <Molecular weight>
212.25

>  <Synonyms>
Banisterine; Leucoharmine; Telepathine; Yageine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Banisteriopsis sp.
Peganum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89702

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C=C2O[C@H](C5=CC(O)=C(C=C5)OC)C1

$$$$
C15H24O10
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
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   -0.4622    2.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  7  1  1        0
  4  8  1  1        0
  6  9  1  1        0
  8 10  1  0        0
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 13  5  1  0        0
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 21 23  1  6        0
 19 24  1  6        0
 20 25  1  1        0
 18 26  1  1        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Harpagide

>  <Product number>
89703

>  <CAS number>
6926-08-5

>  <Molecular formula>
C15H24O10

>  <Molecular weight>
364.35

>  <Class>
Isoprenoids

>  <Occurrence>
Ajuga sp.
Harpagophytum sp.
Scrophularia sp.
Teucrium sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89703

>  <SMILES>
O=C([C@](CCCC(C)(O)C)(O)CC(OC)=O)O[C@@H]1C(OC)=C[C@@]23[C@]1([H])C(C=C(OCO4)C4=C5)=C5CCN2CCC3

$$$$
C17H24O11
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0        0
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  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  7  1  1        0
  4  8  1  1        0
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  8 10  1  0        0
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  6 24  1  0        0
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M  END
>  <Reference Substance (en)>
Hastatoside

>  <Product number>
89705

>  <CAS number>
50816-24-5

>  <Molecular formula>
C17H24O11

>  <Molecular weight>
404.37

>  <Class>
Isoprenoids

>  <Occurrence>
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89705

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=C(C(C=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C30H48O4
  cdxl220001092517452D

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  5  6  1  0        0
  5  9  1  0        0
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  6 24  1  6        0
  5 25  1  1        0
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 21 31  1  0        0
  3 32  1  0        0
 32 33  1  0        0
  3 34  1  1        0
M  END
>  <Reference Substance (en)>
Hederagenin

>  <Product number>
89706

>  <CAS number>
465-99-6

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.71

>  <Synonyms>
Astrantiagenin E; Caulosapogenin; Hederagenic acid; Hederagenol

>  <Class>
Isoprenoids

>  <Occurrence>
Akebia sp.
Astrantia sp.
Atriplex sp.
Caltha sp.
Caulophyllum sp.
Hedera sp.
Luffa sp.
Orthosiphon sp.
Phytolacca sp.
Pulsatilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89706

>  <SMILES>
[H][C@]1([C@H](C2[C@@]([C@]3([H])[C@@](C4)5[H])(OC(C)=O)[C@@H](O)[C@@H]([C@]4(O)[C@@H]3OC(C6=CC=CC=C6)=O)OC)OC)C5([C@H](CC[C@]1(C7)COC)OC)C2N7C

$$$$
C28H34O15
  cdxl220001092517452D

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   -2.8574   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -4.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 14 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 13 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 35 38  1  6        0
 36 39  1  1        0
 34 40  1  1        0
 32 31  1  6        0
 21 19  1  6        0
 33 41  1  1        0
M  END
>  <Reference Substance (en)>
Hesperidin

>  <Product number>
89707

>  <CAS number>
520-26-3

>  <Molecular formula>
C28H34O15

>  <Molecular weight>
610.57

>  <Synonyms>
Atripliside B; Cirantin; Hesperetin 7-rhamnoglucoside; Hesperetin 7-rutinoside; Hesperidoside; 3',5,7-Trihydroxy 4'-methoxyflavanone 7-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Angelica sp.
Citrus sp.
Daphne sp.
Galium sp.
Hyssopus sp.
Mentha sp.
Rosmarinus sp.
Scrophularia sp.
Valeriana sp.
Verbascum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89707

>  <SMILES>
COC1=CC([C@@H]2C(C3=C4OCO3)=C(C[C@H](COC)[C@H]2COC)C=C4OC)=CC=C1OC

$$$$
C29H39NO9
  cdxl220001092517452D

 40 44  0  0  1  0  0  0  0  0999 V2000
    0.7425   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9138   -1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -2.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 37  1  0        0
 27 39  1  0        0
  4  7  1  0        0
  3  1  1  0        0
 12  2  1  0        0
  1  2  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5 17  2  0        0
 16  6  2  0        0
  6  3  1  0        0
  7 11  1  0        0
 11  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  7  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 11 15  1  1        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
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 20 16  1  0        0
 10 21  1  6        0
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  7 32  1  1        0
 30 33  1  0        0
 33 34  1  0        0
 33 35  1  0        0
 33 36  1  0        0
M  END
>  <Reference Substance (en)>
Homoharringtonine

>  <Product number>
89708

>  <CAS number>
26833-87-4

>  <Molecular formula>
C29H39NO9

>  <Molecular weight>
545.63

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cephalotaxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89708

>  <SMILES>
OC1=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(CC=C(C)C)C3=C1C(C(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=C(C5=CC=C(C=C5)OC)O3)=O

$$$$
C21H20O11
  cdxl220001092517452D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.4297    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    1.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5731   -2.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
 14 19  1  0        0
  7 20  2  0        0
 21  2  1  6        0
 13 22  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
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 26 28  1  6        0
 24 29  1  6        0
 25 30  1  1        0
 23 31  1  1        0
 28 32  1  0        0
M  END
>  <Reference Substance (en)>
Homoorientin

>  <Product number>
89709

>  <CAS number>
4261-42-1

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Isoorientin; Lespecapitioside; Luteolin 6-C-glucoside; Lutonaretin; 3',4',5,7-Tetrahydroxyflavone 6-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Adonis sp.
Asphodelus sp.
Gentiana sp.
Gypsophila sp.
Helenium sp.
Lemna sp.
Linum sp.
Lythrum sp.
Passiflora sp.
Pimpinella sp.
Swertia sp.
Tamarindus sp.
Trigonella sp.
Viola sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89709

>  <SMILES>
O=C1C=CC(C=C(C=CO2)C2=C3OCC=C(C)C)=C3O1

$$$$
C33H45NO10
  cdxl220001092517452D

 47 53  0  0  1  0  0  0  0  0999 V2000
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    2.6462    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -2.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Hypaconitine

>  <Product number>
89712

>  <CAS number>
6900-87-4

>  <Molecular formula>
C33H45NO10

>  <Molecular weight>
615.72

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89712

>  <SMILES>
O=C(C1=C(N/2)C=CC=C1)C2=C3C4=C(C=CC=C4)NC/3=O

$$$$
C24H30O7
  cdxl220001092517452D

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  6  7  2  0        0
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 15  1  1  0        0
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 11 12  1  1        0
 10 17  1  6        0
  9 18  1  1        0
  2 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  3  1  0        0
M  END
>  <Reference Substance (en)>
Hypophyllanthin

>  <Product number>
89713

>  <CAS number>
33676-00-5

>  <Molecular formula>
C24H30O7

>  <Molecular weight>
430.50

>  <Class>
Phenylpropanes

>  <Occurrence>
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89713

>  <SMILES>
OC1=CC(/C=C/C(O)=O)=CC=C1OC

$$$$
C33H40O15
  cdxl220001092517452D

 48 52  0  0  1  0  0  0  0  0999 V2000
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  6  1  1  0        0
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  8  9  1  0        0
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  8 17  1  0        0
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 15  1  1  0        0
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M  END
>  <Reference Substance (en)>
Icariin

>  <Product number>
89714

>  <CAS number>
489-32-7

>  <Molecular formula>
C33H40O15

>  <Molecular weight>
676.67

>  <Synonyms>
Ieariline

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89714

>  <SMILES>
[H][C@]12N(CC[C@]23C(C=CC=C4)=C4NC3=O)C[C@@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C1

$$$$
C16H14O4
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  7  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  2  2  0        0
  1 10  2  0        0
 10  7  1  0        0
  3 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
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 15 17  1  0        0
  2 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20  1  1  0        0
M  END
>  <Reference Substance (en)>
Imperatorin

>  <Product number>
89715

>  <CAS number>
482-44-0

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Synonyms>
Ammidin; 8-Isopentenyloxypsoralene; Marmelide; Marmelosin

>  <Class>
Phenylpropanes

>  <Occurrence>
Aegle sp.
Angelica sp.
Apium sp.
Foeniculum sp.
Heracleum sp.
Levisticum sp.
Pastinaca sp.
Petroselinum sp.
Ruta sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89715

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O[C@]4([H])O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]3O[C@@]7([H])[C@H](
O)[C@H](O)[C@@H](O)[C@H](C)O7)CC[C@]1(C)[C@@]8([H])CC[C@@]9([H])[C@@]%10(C[C@@]%11(OC%10)[C@]9([H])[C@](O)(C)C[C@H](C=C(C)C)O%11)[C@]8(C)CC2

$$$$
C16H10N2O2
  cdxl220001092517452D

 20 23  0  0  0  0  0  0  0  0999 V2000
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    1.3046    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1268    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0        0
  2  1  2  0        0
  3  2  1  0        0
  4  3  2  0        0
  8  4  1  0        0
  6  5  2  0        0
  6 10  1  0        0
  7  6  1  0        0
  8  7  2  0        0
  9  8  1  0        0
 10  9  1  0        0
 13 10  2  0        0
 11 15  1  0        0
 12 11  2  0        0
 13 12  1  0        0
 14 13  1  0        0
 15 14  1  0        0
 11 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 12  1  0        0
 14 20  2  0        0
M  END
>  <Reference Substance (en)>
Indirubin

>  <Product number>
89716

>  <CAS number>
479-41-4

>  <Molecular formula>
C16H10N2O2

>  <Molecular weight>
262.27

>  <Synonyms>
Coroupitine B; Indigopurpurin; Indigo Red

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Isatis sp.
Polygonum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89716

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)CO5)[C@H]3O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)CC[C@]1(C)[
C@@]7([H])CC[C@@]8([H])[C@@]9(C[C@@]%10(OC9)[C@]8([H])[C@](O)(C)C[C@H](C=C(C)C)O%10)[C@]7(C)CC2

$$$$
C10H10O4
  cdxl220001092517452D

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  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  3  9  1  0        0
M  END
>  <Reference Substance (en)>
trans-Isoferulic acid

>  <Product number>
89717

>  <CAS number>
25522-33-2

>  <Molecular formula>
C10H10O4

>  <Molecular weight>
194.19

>  <Synonyms>
Hesperetic acid; 3-Hydroxy 4-methoxy trans-cinnamic acid; 4-Methoxy trans-caffeic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Catalpa sp.
Cimicifuga sp.
Lamium sp.
Lavandula sp.
Lycopus sp.
Potentilla sp.
Salvia sp.
Scrophularia sp.
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89717

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@@]1(C[C@H](O)[C@@H]3C)[H])OC

$$$$
C21H24N2O4
  cdxl220001092517452D

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   -0.6977   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0        0
 15 29  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  6        0
  6 12  1  6        0
  5 13  1  1        0
 10 14  1  6        0
  7 15  1  0        0
 15 16  2  0        0
  1 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
 19 20  1  1        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 19 23  1  6        0
 23 24  2  0        0
 20 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 21  1  0        0
M  END
>  <Reference Substance (en)>
Isomitraphylline

>  <Product number>
89718

>  <CAS number>
4963-01-3

>  <Molecular formula>
C21H24N2O4

>  <Molecular weight>
368.43

>  <Synonyms>
Ajmalicine oxindole A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89718

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@](CC[C@H]5C(C)=C)(C)[C@@]45[H])([H])C1(C)C

$$$$
C58H94O26
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Jujuboside A

>  <Product number>
89719

>  <CAS number>
55466-04-1

>  <Molecular formula>
C58H94O26

>  <Molecular weight>
1207.37

>  <Class>
Isoprenoids

>  <Occurrence>
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89719

>  <SMILES>
CC1(C)C[C@@H](O)C=C(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C

$$$$
C52H84O21
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Jujuboside B

>  <Product number>
89720

>  <CAS number>
55466-05-2

>  <Molecular formula>
C52H84O21

>  <Molecular weight>
1045.23

>  <Class>
Isoprenoids

>  <Occurrence>
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89720

>  <SMILES>
OC1=C(C(C=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C17H26O10
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Loganin

>  <Product number>
89721

>  <CAS number>
18524-94-2

>  <Molecular formula>
C17H26O10

>  <Molecular weight>
390.39

>  <Synonyms>
7-Hydroxy 6-desoxyverbenalin; Loganoside

>  <Class>
Isoprenoids

>  <Occurrence>
Cornus sp.
Mentzelia sp.
Menyanthes sp.
Strychnos sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89721

>  <SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@@H](O)C)=O

$$$$
C30H50O
  cdxl220001092517452D

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  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 26  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 27  1  0        0
  6 18  1  1        0
 15 19  1  6        0
 10 20  1  6        0
 11 21  1  1        0
  3  1  1  1        0
 26 22  1  6        0
  4 23  1  0        0
  4 24  1  0        0
 14 25  1  1        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
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 30 31  1  6        0
 31 32  2  0        0
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 27 34  1  1        0
  7 35  1  6        0
M  END
>  <Reference Substance (en)>
Lupeol

>  <Product number>
89722

>  <CAS number>
545-47-1

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.72

>  <Synonyms>
Clerodol; Fagarasterol; Lupenol; Monogynol B; beta-Viscol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Ailanthus sp.
Antennaria sp.
Arbutus sp.
Arctium sp.
Asclepias sp.
Asphodelus sp.
Betula sp.
Boswellia sp.
Bowdichia sp.
Carlina sp.
Castanea sp.
Catalpa sp.
Crataeva sp.
Dendranthema sp.
Eu
phorbia sp.
Ficus sp.
Flueggea sp.
Fraxinus sp.
Glycyrrhiza sp.
Lavandula sp.
Mallotus sp.
Phyllanthus sp.
Pistacia sp.
Pterocarpus sp.
Quercus sp.
Rhododendron sp.
Ricinus sp.
Rudbeckia sp.
Sambucus 
sp.
Shorea sp.
Sorbus sp.
Sterculia sp.
Tussilago sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89722

>  <SMILES>
OC1=C(C=C(C2=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=C2O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C1OC)OC.[Cl-]

$$$$
C40H56O2
  cdxl220001092517452D

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 37 38  1  0        0
 38 39  1  0        0
 36 40  1  1        0
 34 41  1  0        0
 34 42  1  0        0
M  END
>  <Reference Substance (en)>
Lutein

>  <Product number>
89723

>  <CAS number>
127-40-2

>  <Molecular formula>
C40H56O2

>  <Molecular weight>
568.89

>  <Class>
Isoprenoids

>  <Occurrence>
Brassica sp.
Spinacia sp.
Tagetes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89723

>  <SMILES>
OC1=C(C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1OC)OC.[Cl-]

$$$$
C21H20O11
  cdxl220001092517452D

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   -1.0731   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
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  7 20  2  0        0
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M  END
>  <Reference Substance (en)>
Luteolin 7-glucoside

>  <Product number>
89724

>  <CAS number>
5373-11-5

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Cynaroside; Glucoluteolin; Glucosylluteolin; Luteoloside; Nephrocizine; 3',4',5,7-Tetrahydroxyflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achillea sp.
Ailanthus sp.
Antennaria sp.
Apium sp.
Baptisia sp.
Capsicum sp.
Chaerophyllum sp.
Chamaemelum sp.
Chrysanthemum sp.
Cirsium sp.
Crataegus sp.
Cynara sp.
Daphne sp.
Dendranthem
a sp.
Eclipta sp.
Fraxinus sp.
Humulus sp.
Hypericum sp.
Lippia sp.
Lycopus sp.
Manihot sp.
Melissa sp.
Mentha sp.
Myrrhis sp.
Olea sp.
Ononis sp.
Persicaria sp.
Pimpinella sp.
Reseda sp.
Rosmarinus s
p.
Salix sp.
Salvia sp.
Stevia sp.
Symphoricarpus sp.
Tanacetum sp.
Teucrium sp.
Thymus sp.
Verbascum sp.
Verbena sp.
Veronica sp.
Vitex sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89724

>  <SMILES>
OC(C([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=C2O)=CC3=C2C(C4=CC(O)=C(O)C=C4O3)=O

$$$$
C15H25NO5
  cdxl220001092517452D

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    0.9113   -1.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  1        0
 16 22  1  0        0
 17 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Lycopsamine

>  <Product number>
89726

>  <CAS number>
10285-07-1

>  <Molecular formula>
C15H25NO5

>  <Molecular weight>
299.37

>  <Synonyms>
Retronecine 9-(-)-viridiflorate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ageratum sp.
Amsinckia sp.
Anchusa sp.
Borago sp.
Cryptantha sp.
Eupatorium sp.
Heliotropium sp.
Messerschmidia sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89726

>  <SMILES>
[H][C@@]1(CN2[C@]3([H])CCCC2=O)CCCN4[C@]1([H])[C@]3([H])CCC4

$$$$
C29H35ClO17
  cdxl220001092517452D

 47 50  0  0  1  0  0  0  0  0999 V2000
   -2.1889    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4755    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6766    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.6779    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.3883    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4770   -0.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0667   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2427   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8306   -3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -4.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -3.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    3.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    4.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    2.5686    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
 45 46  1  0        0
 13 43  1  0        0
 15 45  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 22 19  1  6        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 31 33  1  6        0
 29 34  1  6        0
 24 35  1  6        0
 26 36  1  6        0
 30 37  1  1        0
 28 38  1  1        0
 25 39  1  1        0
 23 40  1  1        0
 33 41  1  0        0
 36 42  1  0        0
M  CHG  2  10   1  47  -1
M  END
>  <Reference Substance (en)>
Malvidin 3,5-diglucoside chloride

>  <Product number>
89727

>  <CAS number>
16727-30-3

>  <Molecular formula>
C29H35O17Cl

>  <Molecular weight>
691.04

>  <Synonyms>
Malvin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Malva sp.
Primula sp.
Rhododendron sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89727

>  <SMILES>
[H][C@]([C@](C1)2COC)([C@H](C3[C@@]([C@]4([H])[C@@](C5)6[H])(OC(C)=O)[C@@H](O)[C@@H]([C@]5(O)[C@@H]4OC(C7=CC=CC=C7)=O)OC)OC)C6([C@H](C[C@H]2O)OC)C3N1C

$$$$
C23H25ClO12
  cdxl220001092517452D

 36 38  0  0  1  0  0  0  0  0999 V2000
   -2.8605    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    1.2453    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7176    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7267   -2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -3.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8615    0.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    3.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    3.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    2.1363    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 34 35  1  0        0
 13 32  1  0        0
 15 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
M  CHG  2  10   1  36  -1
M  END
>  <Reference Substance (en)>
Malvidin 3-glucoside chloride

>  <Product number>
89728

>  <CAS number>
7228-78-6

>  <Molecular formula>
C23H25O12Cl

>  <Molecular weight>
528.90

>  <Synonyms>
Oenin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Erica sp.
Malva sp.
Phaseolus sp.
Primula sp.
Rhododendron sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89728

>  <SMILES>
O=C(OCC)/C=C/C1=CC=C(C=C1)OC

$$$$
C19H18O11
  cdxl220001092517452D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -3.2098   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4961   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -2.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4968   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -1.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
 14 16  1  0        0
  8 17  2  0        0
  1 18  1  0        0
  2 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 20 13  1  6        0
M  END
>  <Reference Substance (en)>
Mangiferin

>  <Product number>
89729

>  <CAS number>
4773-96-0

>  <Molecular formula>
C19H18O11

>  <Molecular weight>
422.35

>  <Synonyms>
Alpizarin; Aphloiol; Chinomin; Chinonin; Hedysarid; Shamimin; 1,3,6,7-Tetrahydroxyxanthone 2-C-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Anemarrhena sp.
Asplenium sp.
Gentiana sp.
Hypericum sp.
Mangifera sp.
Swertia sp.
Smilax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89729

>  <SMILES>
O=C1C=CC2=CC=C(C=C2O1)OC

$$$$
C15H24N2O
  cdxl220001092517452D

 22 25  0  0  1  0  0  0  0  0999 V2000
   -1.4322   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7168    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -1.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    0.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  8  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  9  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  8 18  1  6        0
  9 19  1  6        0
 10 20  1  6        0
 17 21  2  0        0
 13 22  1  1        0
M  END
>  <Reference Substance (en)>
Matrine

>  <Product number>
89730

>  <CAS number>
519-02-8

>  <Molecular formula>
C15H24N2O

>  <Molecular weight>
248.37

>  <Synonyms>
Matridin 15-one

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89730

>  <SMILES>
OC[C@@]1([C@]2([H])CC[C@]3([H])[C@](CC[C@@]4([H])[C@@]3(C)CCC5=C4C=CO5)(C1)C2)OC

$$$$
C33H45NO11
  cdxl220001092517452D

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  3  2  1  0        0
  2 17  1  0        0
  5  6  1  0        0
 16 15  1  0        0
M  END
>  <Reference Substance (en)>
Mesaconitine

>  <Product number>
89731

>  <CAS number>
2752-64-9

>  <Molecular formula>
C33H45NO11

>  <Molecular weight>
631.72

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89731

>  <SMILES>
C=CCC1=CC(OC)=C(OC)C=C1

$$$$
C12H14O3
  cdxl220001092517452D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.4987    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0673    1.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
  2 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
M  END
>  <Reference Substance (en)>
trans-p-Methoxycinnamic acid ethyl ester

>  <Product number>
89732

>  <CAS number>
24393-56-4

>  <Molecular formula>
C12H14O3

>  <Molecular weight>
206.24

>  <Synonyms>
Ethyl p-methoxycinnamate

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.
Hedychium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89732

>  <SMILES>
[H][C@]12N(CC[C@@]23C(C=CC=C4)=C4NC3=O)C[C@@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C1

$$$$
C10H8O3
  cdxl220001092517452D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.0716    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
  1 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
M  END
>  <Reference Substance (en)>
7-Methoxycoumarin

>  <Product number>
89733

>  <CAS number>
531-59-9

>  <Molecular formula>
C10H8O3

>  <Molecular weight>
176.17

>  <Synonyms>
Ayapanin; Herniarin; Methylumbelliferone; Umbelliferone methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Apium sp.
Artemisia sp.
Chamomilla sp.
Chrysanthemum sp.
Citrus sp.
Glycyrrhiza sp.
Lavandula sp.
Melilotus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89733

>  <SMILES>
O=C1CCCCCCCCCCCCC(C)C1

$$$$
C21H30O3
  cdxl220001092517452D

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   -1.3249   -2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 26  1  1        0
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  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
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  6 16  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 17 18  1  0        0
  2 19  1  1        0
  5 20  1  6        0
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 14 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
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M  END
>  <Reference Substance (en)>
16-O-Methylcafestol

>  <Product number>
89734

>  <CAS number>
108214-28-4

>  <Molecular formula>
C21H30O3

>  <Molecular weight>
330.47

>  <Class>
Isoprenoids

>  <Occurrence>
Coffea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89734

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(O)C=C3)C1

$$$$
C11H14O2
  cdxl220001092517452D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.0705    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
  1 10  1  0        0
 12 13  1  0        0
  2 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  10  11
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7136   -0.4120
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  12  13
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4    0.7136    0.4120
M  END
>  <Reference Substance (en)>
Methyleugenol

>  <Product number>
89735

>  <CAS number>
93-15-2

>  <Molecular formula>
C11H14O2

>  <Molecular weight>
178.23

>  <Synonyms>
4-Allylveratrole; Chavibetol methyl ether; Eugenol methyl ether; Methylchavibetol; Veratrole methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Acorus sp.
Asarum sp.
Canarium sp.
Cannabis sp.
Cinnamomum sp.
Croton sp.
Cymbopogon sp.
Daphne sp.
Grindelia sp.
Illicium sp.
Juniperus sp.
Laurus sp.
Melaleuca sp.
Musa sp.
Myrtus sp.
Ocimum sp.
Pip
er sp.
Syzygium sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/methyleugenol-89735

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C5=CC=C(O)C=C5)C1

$$$$
C21H24N2O4
  cdxl220001092517452D

 30 34  0  0  1  0  0  0  0  0999 V2000
    0.7326    1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 15 29  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  6        0
  6 12  1  6        0
  5 13  1  1        0
 10 14  1  6        0
  7 15  1  0        0
 15 16  2  0        0
  1 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
 19 20  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 19 23  1  1        0
 23 24  2  0        0
 20 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 21  1  0        0
M  END
>  <Reference Substance (en)>
Mitraphylline

>  <Product number>
89736

>  <CAS number>
509-80-8

>  <Molecular formula>
C21H24N2O4

>  <Molecular weight>
368.43

>  <Synonyms>
Ajmalicine oxindole B; Rubradinine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89736

>  <SMILES>
O=C1C(CC[C@@H]2C(CC[C@@]3([H])[C@@]2(C)CCC[C@@]3(C)CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C)=CCO1

$$$$
C16H30O
  cdxl220001092517452D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.3269    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  4  5  1  0        0
  6  9  1  0        0
  7  8  1  0        0
  8 11  1  0        0
 10  9  1  0        0
 10 15  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 10 16  2  0        0
 14 17  1  0        0
M  END
>  <Reference Substance (en)>
Muscone

>  <Product number>
89737

>  <CAS number>
541-91-3

>  <Molecular formula>
C16H30O

>  <Molecular weight>
238.42

>  <Synonyms>
3-Methylcyclopentadecanone; Moschus ketone

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Moschus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89737

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C5=CC(O)=C(C=C5)OC)C1

$$$$
C15H12O5
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.5045    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Naringenin

>  <Product number>
89738

>  <CAS number>
67604-48-2

>  <Molecular formula>
C15H12O5

>  <Molecular weight>
272.26

>  <Synonyms>
4',5,7-Trihydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Centaurea sp.
Citrus sp.
Cochlospermum sp.
Equisetum sp.
Eriodictyon sp.
Glycyrrhiza sp.
Helichrysum sp.
Inula sp.
Lippia sp.
Pterocarpus sp.
Salix sp.
Silybum sp.
Tanacetum sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89738

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=
C(C)C)(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C27H32O14
  cdxl220001092517452D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -0.3610   -0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Naringin

>  <Product number>
89739

>  <CAS number>
10236-47-2

>  <Molecular formula>
C27H32O14

>  <Molecular weight>
580.54

>  <Synonyms>
Naringenin 7-neohesperidoside; Naringenin 7-rhamnoglucoside; Naringoside; 4',5,7-Trihydroxyflavanone 7-neohesperidoside; 4',5,7-Trihydroxyflavanone 7-rhamnoglucoside 

>  <Class>
Flavonoids

>  <Occurrence>
Adiantum sp.
Citrus sp.
Origanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89739

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@@H](C)[C@H](O)[C@H](C6)OC)C[C@@]5([H])CC[C@@]4([H])[C@@]3(O)C[C@@H]2OC(C)=O)=C1

$$$$
C26H40O8
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Neoandrographolide

>  <Product number>
89740

>  <CAS number>
27215-14-1

>  <Molecular formula>
C26H40O8

>  <Molecular weight>
480.60

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89740

>  <SMILES>
CC1(C)CC[C@H](O)[C@]2(CO3)[C@]1([H])[C@H](O)[C@]3(O)[C@@](C4=O)([C@@H]5O)[C@@]2([H])CC[C@H]5C4=C

$$$$
C28H34O15
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Neohesperidin

>  <Product number>
89741

>  <CAS number>
13241-33-3

>  <Molecular formula>
C28H34O15

>  <Molecular weight>
610.57

>  <Synonyms>
Hesperetin 7-neohesperidoside; Hesperetin 7-rhamnoglucoside; 3',5,7-Trihydroxy 4'-methoxyflavanone 7-neohesperidoside; 3',5,7-Trihydroxy 4'-methoxyflavanone 7-rhamnoglucoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89741

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C47H80O18
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Notoginsenoside R1

>  <Product number>
89743

>  <CAS number>
80418-24-2

>  <Molecular formula>
C47H80O18

>  <Molecular weight>
933.14

>  <Synonyms>
Sanchinoside R1; Sanqi glucoside R1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89743

>  <SMILES>
O=C1C=CC2=CC=C(C(CC=C(C)C)=C2O1)OC

$$$$
C32H48O9
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Oleandrin

>  <Product number>
89744

>  <CAS number>
465-16-7

>  <Molecular formula>
C32H48O9

>  <Molecular weight>
576.73

>  <Synonyms>
Corrigen; Foliandrin; Folinerin; Neriol; Neriolin; Neriostene

>  <Class>
Isoprenoids

>  <Occurrence>
Nerium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89744

>  <SMILES>
[H][C@@]1(CN2[C@]3([H])CCCC2=O)CCC[N+]4([O-])[C@]1([H])[C@]3([H])CCC4

$$$$
C20H28O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Oridonin

>  <Product number>
89745

>  <CAS number>
28957-04-2

>  <Molecular formula>
C20H28O6

>  <Molecular weight>
364.44

>  <Synonyms>
Isodonol

>  <Class>
Isoprenoids

>  <Occurrence>
Isodon sp.
Rabdosia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89745

>  <SMILES>
O=C(C)C1=CC=C(C=C1O)OC

$$$$
C21H20O11
  cdxl220001092517452D

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 21  4  1  6        0
 13 22  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
M  END
>  <Reference Substance (en)>
Orientin

>  <Product number>
89746

>  <CAS number>
28608-75-5

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Luteolin 8-C-glucoside; Lutexin; 3',4',5,7-Tetrahydroxyflavone 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Adonis sp.
Arum sp.
Aspalathus sp.
Cannabis sp.
Capsicum sp.
Carlina sp.
Chamaecytisus sp.
Daphne sp.
Fagopyrum sp.
Gypsophila sp.
Helenium sp.
Hypericum sp.
Lemna sp.
Linum sp.
Lythrum sp.
Ocimum sp.

Origanum sp.
Passiflora sp.
Sigesbeckia sp.
Tamarindus sp.
Tanacetum sp.
Viola sp.
Vitex sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89746

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)O5)C

$$$$
C15H16O3
  cdxl220001092517452D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.3934   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -1.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0        0
  1 17  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  4 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 14 16  1  0        0
M  END
>  <Reference Substance (en)>
Osthole

>  <Product number>
89747

>  <CAS number>
484-12-8

>  <Molecular formula>
C15H16O3

>  <Molecular weight>
244.29

>  <Synonyms>
7-Methoxy 8-isopentenylcoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Citrus sp.
Cnidium sp.
Pastinaca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89747

>  <SMILES>
C[C@@]12C[C@@H](O)[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)O5)C

$$$$
C15H24N2O2
  cdxl220001092517452D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -1.4322   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.4444    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -1.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    0.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -2.2694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  8  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  9  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  8 18  1  6        0
  9 19  1  6        0
 10 20  1  6        0
 17 21  2  0        0
 13 22  1  1        0
  4 23  1  0        0
M  CHG  2   4   1  23  -1
M  END
>  <Reference Substance (en)>
Oxymatrine

>  <Product number>
89748

>  <CAS number>
16837-52-8

>  <Molecular formula>
C15H24N2O2

>  <Molecular weight>
264.37

>  <Synonyms>
Ammothamnine; Matridin 15-one 1-oxide; Matrine N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89748

>  <SMILES>
CC1(C)[C@@H]2CC[C@]3(C)[C@@]1(O)CC[C@H](C)[C@@H]3C2

$$$$
C9H10O3
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  2 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  4 10  1  0        0
M  END
>  <Reference Substance (en)>
Paeonol

>  <Product number>
89749

>  <CAS number>
552-41-0

>  <Molecular formula>
C9H10O3

>  <Molecular weight>
166.18

>  <Synonyms>
2'-Hydroxy 4'-methoxyacetophenone; Resacetophenone 4-O-methyl ether

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Paeonia sp.
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89749

>  <SMILES>
OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1.[Cl-]

$$$$
C30H52O3
  cdxl220001092517452D

 37 41  0  0  1  0  0  0  0  0999 V2000
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   -1.7904   -2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6964    0.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 11 32  1  1        0
 13 33  1  1        0
 30 34  1  0        0
 30 35  1  0        0
 25 36  1  6        0
 26 37  1  1        0
M  END
>  <Reference Substance (en)>
Panaxadiol

>  <Product number>
89750

>  <CAS number>
19666-76-3

>  <Molecular formula>
C30H52O3

>  <Molecular weight>
460.74

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89750

>  <SMILES>
OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1OC.[Cl-]

$$$$
C30H52O4
  cdxl220001092517452D

 38 42  0  0  1  0  0  0  0  0999 V2000
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   -1.7904   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2163    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    1.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    3.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    0.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -3.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 11 32  1  1        0
 13 33  1  1        0
 30 34  1  0        0
 30 35  1  0        0
 25 36  1  6        0
 26 37  1  1        0
  7 38  1  1        0
M  END
>  <Reference Substance (en)>
Panaxatriol

>  <Product number>
89751

>  <CAS number>
32791-84-7

>  <Molecular formula>
C30H52O4

>  <Molecular weight>
476.74

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89751

>  <SMILES>
OC1=C(C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1O)OC.[Cl-]

$$$$
C15H26O
  cdxl220001092517452D

 16 18  0  0  1  0  0  0  0  0999 V2000
   -1.7833    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  3 11  1  0        0
  3 12  1  0        0
  6 13  1  6        0
  9 14  1  1        0
  5 15  1  6        0
 10 16  1  1        0
  2 16  1  1        0
M  END
>  <Reference Substance (en)>
Patchouli alcohol

>  <Product number>
89752

>  <CAS number>
5986-55-0

>  <Molecular formula>
C15H26O

>  <Molecular weight>
222.37

>  <Synonyms>
Patchoulol

>  <Class>
Isoprenoids

>  <Occurrence>
Pogostemon sp.
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89752

>  <SMILES>
COC1=C(C=CC(C[C@H](COC)[C@@H](COC)CC2=CC(OC)=C(C=C2)OC)=C1)OC

$$$$
C21H21ClO10
  cdxl220001092517452D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -2.5005    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.8582    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0765    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0834    0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    3.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2146    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -3.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -3.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    2.7490    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
M  CHG  2  10   1  32  -1
M  END
>  <Reference Substance (en)>
Pelargonidin 3-glucoside chloride

>  <Product number>
89753

>  <CAS number>
18466-51-8

>  <Molecular formula>
C21H21O10Cl

>  <Molecular weight>
468.85

>  <Synonyms>
Callistephin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Fragaria sp.
Punica sp.
Urginea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89753

>  <SMILES>
O=C(C1=C2C(O)=CC(C)=C1)C3=CC(OC)=CC(O)=C3C2=O

$$$$
C22H23ClO11
  cdxl220001092517452D

 34 36  0  0  1  0  0  0  0  0999 V2000
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   -2.5015   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.2449    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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    2.5023    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3704   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8008   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -3.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -3.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    3.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    2.1356    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 15 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
M  CHG  2  10   1  34  -1
M  END
>  <Reference Substance (en)>
Peonidin 3-glucoside chloride

>  <Product number>
89754

>  <CAS number>
6906-39-4

>  <Molecular formula>
C22H23O11Cl

>  <Molecular weight>
498.87

>  <Synonyms>
Glucopeonidin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89754

>  <SMILES>
[H][C@@]12C=CO[C@@H](O[C@]3([H])O[C@H](COC(/C=C/C4=CC=CC=C4)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1([C@]5(CO)[C@@H](O5)[C@H]2O)[H]

$$$$
C22H23ClO12
  cdxl220001092517452D

 35 37  0  0  1  0  0  0  0  0999 V2000
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  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
 15 32  1  0        0
M  CHG  2  10   1  35  -1
M  END
>  <Reference Substance (en)>
Petunidin 3-glucoside chloride

>  <Product number>
89755

>  <CAS number>
6988-81-4

>  <Molecular formula>
C22H23O12Cl

>  <Molecular weight>
514.87

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Phaseolus sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89755

>  <SMILES>
[H][C@]1([C@]2(CO)[C@@H](O2)[C@H]3OC(C4=CC=C(O)C(OC)=C4)=O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@]13[H]

$$$$
C24H34O6
  cdxl220001092517452D

 30 31  0  0  1  0  0  0  0  0999 V2000
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    3.9085   -0.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 29 30  1  0        0
  1 19  1  0        0
  2 21  1  0        0
 17 23  1  0        0
 18 25  1  0        0
 14 27  1  0        0
 13 29  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
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 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  1  1        0
  8 18  1  1        0
M  END
>  <Reference Substance (en)>
Phyllanthin

>  <Product number>
89756

>  <CAS number>
10351-88-9

>  <Molecular formula>
C24H34O6

>  <Molecular weight>
418.53

>  <Class>
Phenylpropanes

>  <Occurrence>
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89756

>  <SMILES>
O=C(/C=C/C=C/C1=CC=C(OCO2)C2=C1)N3CCCCC3

$$$$
C16H12O5
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7817    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3684   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  1 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
 13 17  1  0        0
 11 18  1  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Physcion

>  <Product number>
89757

>  <CAS number>
521-61-9

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
1,8-Dihydroxy 6-methoxy 3-methylanthraquinone; Emodin 3-methyl ether; 6-Methoxychrysophanic acid; 6-O-Methylemodin; Parietin; Rheochrysidin

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Fallopia sp.
Harungana sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89757

>  <SMILES>
O=C(C1=CC=C(C=C1O)OC)OC.O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O2

$$$$
C24H28O11
  cdxl220001092517452D

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 34 35  1  6        0
 33 36  1  6        0
 32 36  1  6        0
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 37 38  1  0        0
M  END
>  <Reference Substance (en)>
Picroside I

>  <Product number>
89758

>  <CAS number>
27409-30-9

>  <Molecular formula>
C24H28O11

>  <Molecular weight>
492.48

>  <Synonyms>
6'-Cinnamoylcatalpol

>  <Class>
Isoprenoids

>  <Occurrence>
Picrorhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89758

>  <SMILES>
CCCCCC(C(C(OC)=C1)=O)=CC1=O

$$$$
C23H28O13
  cdxl220001092517452D

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  3  8  1  6        0
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M  END
>  <Reference Substance (en)>
Picroside II

>  <Product number>
89759

>  <CAS number>
39012-20-9

>  <Molecular formula>
C23H28O13

>  <Molecular weight>
512.47

>  <Synonyms>
Amphicoside II; 6-Vanillylcatalpol

>  <Class>
Isoprenoids

>  <Occurrence>
Picrorhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89759

>  <SMILES>
O=C(C1=CC(OC)=CC=C1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O2)OC

$$$$
C17H19NO3
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0        0
 21 17  1  0        0
M  END
>  <Reference Substance (en)>
Piperine

>  <Product number>
89760

>  <CAS number>
94-62-2

>  <Molecular formula>
C17H19NO3

>  <Molecular weight>
285.34

>  <Synonyms>
1-Piperoylpiperidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89760

>  <SMILES>
OC1=CC([C@@H]2[C@@H](O)CC3=C(O)C=C(O)C([C@H]4C5=C(O)C=C(O)C=C5O[C@H](C6=CC=C(O)C(O)=C6)[C@@H]4O)=C3O2)=CC=C1O

$$$$
C20H30O14
  cdxl220001092517452D

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  1  2  2  0        0
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M  END
>  <Reference Substance (en)>
Primeverin

>  <Product number>
89761

>  <CAS number>
154-60-9

>  <Molecular formula>
C20H28O13

>  <Molecular weight>
476.44

>  <Class>
Organic acids & Esters

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89761

>  <SMILES>
O[C@@H](C=C)C/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C12H16O3
  cdxl220001092517452D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8548    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0        0
 12  6  2  0        0
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 10  9  1  0        0
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 13  8  2  0        0
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M  END
>  <Reference Substance (en)>
Primin

>  <Product number>
89762

>  <CAS number>
15121-94-5

>  <Molecular formula>
C12H16O3

>  <Molecular weight>
208.26

>  <Class>
Quinones

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89762

>  <SMILES>
OC1=CC(C(O)=O)=CC=C1O

$$$$
C20H28O13
  cdxl220001092517452D

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 26 27  1  6        0
 24 28  1  6        0
 25 29  1  1        0
 10  9  1  6        0
M  END
>  <Reference Substance (en)>
Primulaverin

>  <Product number>
89763

>  <CAS number>
154-61-0

>  <Molecular formula>
C20H28O13

>  <Molecular weight>
476.44

>  <Class>
Organic acids & Esters

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89763

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])C(CCC=C(C)C)(C)O)C

$$$$
C30H26O12
  cdxl220001092517452D

 42 47  0  0  1  0  0  0  0  0999 V2000
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    1.0762    3.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    2.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -3.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -2.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    0.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 15 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  8 20  1  1        0
 21 22  2  0        0
 22 23  1  0        0
 23 26  2  0        0
 25 24  2  0        0
 24 21  1  0        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 31  1  0        0
 29 31  1  6        0
 35 37  1  0        0
 34 38  1  0        0
 21 39  1  0        0
 28 40  1  6        0
 27  4  1  1        0
  1 41  1  0        0
 23 42  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin B1

>  <Product number>
89764

>  <CAS number>
20315-25-7

>  <Molecular formula>
C30H26O12

>  <Molecular weight>
578.53

>  <Synonyms>
(-)-Epicatechin (4beta-8)-(+)-catechin; Proanthocyanidin B1

>  <Class>
Tannins

>  <Occurrence>
Cinnamomum sp.
Crataegus sp.
Croton sp.
Fragaria sp.
Juniperus sp.
Malus sp.
Salix sp.
Sarcopoterium sp.
Theobroma sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89764

>  <SMILES>
C[C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])C(CCC=C(C)C)(C)O)C

$$$$
C11H18KNO10S2
  cdxl220001092517452D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -0.5927    1.0372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.0531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    1.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    1.4693    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4410   -0.0369    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 21 22  2  0        0
 21 23  2  0        0
 21 24  1  0        0
  9 21  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  5  6  1  6        0
  5  7  1  0        0
  7  8  2  0        0
  4  9  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 14 16  1  6        0
 12 17  1  6        0
 11 18  1  1        0
 13 19  1  1        0
 16 20  1  0        0
 10  1  1  6        0
M  CHG  2  24  -1  25   1
M  END
>  <Reference Substance (en)>
Progoitrin potassium salt

>  <Product number>
89765

>  <CAS number>
21087-77-4

>  <Molecular formula>
C11H18NO10S2K

>  <Molecular weight>
427.49

>  <Synonyms>
Glucorapiferin potassium salt; 2(R)-Hydroxy 3-butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89765

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@@]6([C@@]
7(C)O[C@@H](C(O)(C)C)CC7)[H])C

$$$$
C7H6O4
  cdxl220001092517452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0700    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0        0
  9 11  1  0        0
  5  9  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
M  END
>  <Reference Substance (en)>
Protocatechuic acid

>  <Product number>
89766

>  <CAS number>
99-50-3

>  <Molecular formula>
C7H6O4

>  <Molecular weight>
154.12

>  <Synonyms>
3,4-Dihydroxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Achyrocline sp.
Alchornea sp.
Allium sp.
Anacardium sp.
Arctostaphylos sp.
Calendula sp.
Calluna sp.
Carum sp.
Casuarina sp.
Centaurium sp.
Cicuta sp.
Cinnamomum sp.
Coccinia sp.
Consolida sp.
Curcuma
 sp.
Cyamopsis sp.
Cinnamomum sp.
Ephedra sp.
Fagopyrum sp.
Fallopia sp.
Foeniculum sp.
Fraxinus sp.
Ginkgo sp.
Globularia sp.
Helichrysum sp.
Heterotheca sp.
Humulus sp.
Illicium sp.
Iris sp.
Lavandu
la sp.
Melilotus sp.
Melissa sp.
Musa sp.
Olea sp.
Ononis sp.
Origanum sp.
Persicaria sp.
Phyllanthus sp.
Pimpinella sp.
Pinellia sp.
Piper sp.
Potentilla sp.
Punica sp.
Rosmarinus sp.
Satureja sp.
Sc
rophularia sp.
Sesamum sp.
Spigelia sp.
Syzygium sp.
Tanacetum sp.
Thymus sp.
Tilia sp.
Vaccinium sp.
Verbascum sp.
Viola sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89766

>  <SMILES>
O=C1C=CC(C=C2C(OC=C2)=C3)=C3O1

$$$$
C30H52O3
  cdxl220001092517452D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -3.7198   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1530   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    1.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    2.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 26 32  1  0        0
 31 33  1  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 35 37  1  0        0
M  END
>  <Reference Substance (en)>
Protopanaxadiol

>  <Product number>
89767

>  <CAS number>
30636-90-9

>  <Molecular formula>
C30H52O3

>  <Molecular weight>
460.74

>  <Synonyms>
APPD; 20-Epiprotopanaxadiol

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89767

>  <SMILES>
O=C(C1=C2C(O)=CC(O)=C1O)C3=CC=CC=C3C2=O

$$$$
C30H52O4
  cdxl220001092517452D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -3.7207   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8781    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348   -1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 38  1  6        0
M  END
>  <Reference Substance (en)>
Protopanaxatriol

>  <Product number>
89768

>  <CAS number>
34080-08-5

>  <Molecular formula>
C30H52O4

>  <Molecular weight>
476.74

>  <Synonyms>
APPT

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89768

>  <SMILES>
OC1=C(O)C(O)=CC=C1

$$$$
C42H72O14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Pseudoginsenoside F11

>  <Product number>
89769

>  <CAS number>
69884-00-0

>  <Molecular formula>
C42H72O14

>  <Molecular weight>
801.03

>  <Synonyms>
Ginsenoside A1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89769

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]35O[C@@H]5C[C@@H]4C(C=C6)=COC6=O)([H])C1

$$$$
C11H6O3
  cdxl220001092517452D

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   -2.4165    0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Reference Substance (en)>
Psoralen

>  <Product number>
89770

>  <CAS number>
66-97-7

>  <Molecular formula>
C11H6O3

>  <Molecular weight>
186.17

>  <Synonyms>
Ficusin; 6,7-Furanocoumarin; Furocoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Dictamnus sp.
Ficus sp.
Foeniculum sp.
Heracleum sp.
Levisticum sp.
Pastinaca sp.
Petroselinum sp.
Psoralea sp.
Ruta sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89770

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(CO)C2=O)=C\C)=O)[H]

$$$$
C14H8O5
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Purpurin

>  <Product number>
89771

>  <CAS number>
81-54-9

>  <Molecular formula>
C14H8O5

>  <Molecular weight>
256.21

>  <Synonyms>
Hydroxylizaric acid; 1,2,4-Trihydroxy 9,10-anthraquinone; Verantin

>  <Class>
Quinones

>  <Occurrence>
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89771

>  <SMILES>
OC1=CC(/C=C/C2=CC(O)=C(C=C2)OC)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C1

$$$$
C6H6O3
  cdxl220001092517452D

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   -0.3626    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  4  9  1  0        0
M  END
>  <Reference Substance (en)>
Pyrogallol

>  <Product number>
89772

>  <CAS number>
87-66-1

>  <Molecular formula>
C6H6O3

>  <Molecular weight>
126.11

>  <Synonyms>
2,3-Dihydroxyphenol; Pyrogallic acid; 1,2,3-Trihydroxybenzene

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Asplenium sp.
Betula sp.
Gelsemium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89772

>  <SMILES>
CC1(C)CC[C@]23[C@@H](O)C[C@@]4(C)[C@]5(C)CC[C@@]6([H])C(C)(C)[C@@H](O[C@]7([H])O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)[C@@H](O[C@@]9([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O9)[C@H](O)[C@H]
7O)CC[C@]6(C)[C@@]5([H])C=C[C@]4(OC3)[C@]2([H])C1

$$$$
C24H32O4
  cdxl220001092517452D

 31 36  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  1  1        0
  8 16  1  1        0
  7 17  1  1        0
 11 18  1  6        0
 12 19  1  1        0
  2 20  1  1        0
  1 21  1  1        0
  2 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  1  1  0        0
 24 25  1  1        0
 25 26  1  0        0
 26 27  2  0        0
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 28 29  1  0        0
 29 30  1  0        0
 30 25  2  0        0
 28 31  2  0        0
 22 20  1  1        0
M  END
>  <Reference Substance (en)>
Resibufogenin

>  <Product number>
89774

>  <CAS number>
465-39-4

>  <Molecular formula>
C24H32O4

>  <Molecular weight>
384.52

>  <Synonyms>
Bufogenin; Recibufogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Bufo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89774

>  <SMILES>
OCC1=CC=CC=C1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2

$$$$
C18H25NO6
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
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    0.0835   -1.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
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 14 15  1  0        0
 16 17  1  0        0
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 15 23  1  1        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 22 27  1  0        0
M  END
>  <Reference Substance (en)>
Retrorsine

>  <Product number>
89775

>  <CAS number>
480-54-6

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.40

>  <Synonyms>
beta-Longilobine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89775

>  <SMILES>
O=C(O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O)[C@H]2C3=C(/C=C/C(O[C@H](CC4=CC=C(O)C(O)=C4)C(O)=O)=O)C=CC(O)=C3O[C@@H]2C5=CC(O)=C(O)C=C5

$$$$
C21H24O9
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
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 29 30  1  0        0
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  3  4  2  0        0
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  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
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 20 25  1  6        0
 19 26  1  1        0
 21 27  1  1        0
 24 28  1  0        0
 18 16  1  6        0
M  END
>  <Reference Substance (en)>
Rhaponticin

>  <Product number>
89776

>  <CAS number>
155-58-8

>  <Molecular formula>
C21H24O9

>  <Molecular weight>
420.42

>  <Synonyms>
Ponticin; Rhaponticoside; Rhapontin; trans-3,3',5-Trihydroxy 4'-methoxystilbene 3-beta-D-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89776

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C48H78O17
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Saikosaponin C

>  <Product number>
89780

>  <CAS number>
20736-08-7

>  <Molecular formula>
C48H78O17

>  <Molecular weight>
927.14

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89780

>  <SMILES>
CC1CC(C=C2OC)=C(C(OC)=C2OC)C(C(OC)=C(C(OC)=C3)OC)=C3CC1C

$$$$
C13H18O7
  cdxl220001092517452D

 20 21  0  0  1  0  0  0  0  0999 V2000
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  2  3  1  0        0
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  5  6  2  0        0
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 10 17  1  1        0
 11 18  1  6        0
 13 19  1  6        0
 17 20  1  0        0
 14  7  1  1        0
M  END
>  <Reference Substance (en)>
Salicin

>  <Product number>
89782

>  <CAS number>
138-52-3

>  <Molecular formula>
C13H18O7

>  <Molecular weight>
286.28

>  <Synonyms>
Salicoside; Salicyl alcohol glucoside; Saligenin beta-D-glucoside

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Salix sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89782

>  <SMILES>
CC1CC(C=C2C(OCO2)=C3OC)=C3C(C(OC)=C(C(OC)=C4)OC)=C4CC1C

$$$$
C36H30O16
  cdxl220001092517452D

 52 56  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Salvianolic acid B

>  <Product number>
89783

>  <CAS number>
121521-90-2

>  <Molecular formula>
C36H30O16

>  <Molecular weight>
718.63

>  <Synonyms>
Danfensuan B; Dan Shen Suan B; Lithospermic acid B

>  <Class>
Phenylpropanes

>  <Occurrence>
Anchusa sp.
Heliotropium sp.
Lithospermum sp.
Lycopus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89783

>  <SMILES>
O=C1C=CC2=CC(OC)=C(C=C2O1)OC

$$$$
C27H30O15
  cdxl220001092517452D

 42 46  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Saponarin

>  <Product number>
89784

>  <CAS number>
20310-89-8

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.53

>  <Synonyms>
7-O-Glucosylisovitexin; Isovitexin 7-glucoside; Petrocomoside; 4',5,7-Trihydroxyflavone 6-C-glucoside 7-O-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Gentiana sp.
Lemna sp.
Marsdenia sp.
Saponaria sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89784

>  <SMILES>
OC1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)C(O)=O)C=C3C(C(C=C(C4=CC=C(O)C=C4)O3)=O)=C1O

$$$$
C24H32O6
  cdxl220001092517452D

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  2 17  1  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Schizandrin A

>  <Product number>
89785

>  <CAS number>
61281-38-7

>  <Molecular formula>
C24H32O6

>  <Molecular weight>
416.52

>  <Synonyms>
Deoxyschisandrin; Deoxyschizandrin; Schisandrin A; Wuweizisu A

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89785

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(C)C2=O)=C\C)=O)[H]

$$$$
C23H28O6
  cdxl220001092517452D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    0.1379    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3814    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  8  2  0        0
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M  END
>  <Reference Substance (en)>
Schizandrin B

>  <Product number>
89786

>  <CAS number>
61281-37-6

>  <Molecular formula>
C23H28O6

>  <Molecular weight>
400.47

>  <Synonyms>
?-Schisandrin; Schisandrin B; ?-Schizandrin; Wuweizisu B

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89786

>  <SMILES>
[H][C@@]12[C@@H](C3=CC=C(OCO4)C4=C3)OC[C@]1([H])[C@@H](C5=CC=C(OCO6)C6=C5)OC2

$$$$
C11H10O4
  cdxl220001092517452D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Scoparone

>  <Product number>
89787

>  <CAS number>
120-08-1

>  <Molecular formula>
C11H10O4

>  <Molecular weight>
206.20

>  <Synonyms>
Aesculetin dimethyl ether; 6,7-Dimethoxycoumarin; 6,7-Dimethylesculetin; Escoparone; Esculetin 6,7-dimethyl ether; O-Methylisoscopoletin; O-Methylscopoletin; Scopoletin methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Artemisia sp.
Fraxinus sp.
Menyanthes sp.
Olea sp.
Rosa sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89787

>  <SMILES>
CC(C)=CC[C@@H](O)C1=CC(C2=C(O)C=CC(O)=C2C1=O)=O

$$$$
C21H18O12
  cdxl220001092517452D

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 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  2 18  1  0        0
  3 19  1  0        0
  7 20  2  0        0
 14 21  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 24 28  1  6        0
 23 29  1  1        0
 25 30  1  1        0
 22 17  1  6        0
M  END
>  <Reference Substance (en)>
Scutellarin

>  <Product number>
89788

>  <CAS number>
27740-01-8

>  <Molecular formula>
C21H18O12

>  <Molecular weight>
462.37

>  <Synonyms>
Scutellarein 7-glucuronide; Scutellarin B; 4',5,6,7-Tetrahydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Betula sp.
Jacaranda sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89788

>  <SMILES>
OC1=CC=C(CCC(/C=C/CCCCC)=O)C=C1OC

$$$$
C18H25NO5
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  1  1        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
M  END
>  <Reference Substance (en)>
Senecionine

>  <Product number>
89789

>  <CAS number>
130-01-8

>  <Molecular formula>
C18H25NO5

>  <Molecular weight>
335.40

>  <Synonyms>
Aureine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Caltha sp.
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89789

>  <SMILES>
OC(C=C1)=CC=C1C/C(S[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=N\OS(=O)([O-])=O.[K+]

$$$$
C20H18O6
  cdxl220001092517452D

 28 33  0  0  1  0  0  0  0  0999 V2000
    0.0892   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -0.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    0.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747    0.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0        0
  4  2  1  0        0
  2  3  1  0        0
  3  1  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  6        0
  5 10  1  6        0
  6 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 20  2  0        0
 19 14  2  0        0
 14 11  1  0        0
  2 15  1  6        0
 15 16  2  0        0
 16 17  1  0        0
 17 25  2  0        0
 24 18  2  0        0
 18 15  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 19  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
M  END
>  <Reference Substance (en)>
Sesamin

>  <Product number>
89790

>  <CAS number>
607-80-7

>  <Molecular formula>
C20H18O6

>  <Molecular weight>
354.36

>  <Synonyms>
Fagarol

>  <Class>
Phenylpropanes

>  <Occurrence>
Anacyclus sp.
Artemisia sp.
Commiphora sp.
Daphne sp.
Dendranthema sp.
Drimys sp.
Eleutherococcus sp.
Ginkgo sp.
Magnolia sp.
Piper sp.
Sassafras sp.
Sesamum sp.
Tanacetum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89790

>  <SMILES>
OC1=C(C=CC2=C1[C@]3(CC(C(OC)=C4)=O)[C@@]4([H])[C@@H](N(C)CC3)C2)OC.Cl

$$$$
C16H16O5
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -3.2184    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    1.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 14 16  1  0        0
 11 17  1  6        0
 10 18  2  0        0
  7 19  2  0        0
  3 20  1  0        0
  4 21  1  0        0
M  END
>  <Reference Substance (en)>
Shikonin

>  <Product number>
89791

>  <CAS number>
517-89-5

>  <Molecular formula>
C16H16O5

>  <Molecular weight>
288.30

>  <Synonyms>
Isoarnebin 4; Shikonin S; Tokyo Violet

>  <Class>
Quinones

>  <Occurrence>
Alkanna sp.
Lithospermum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89791

>  <SMILES>
OC1=CC(O)=C(C(C(C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2)=CO4)=O)C4=C1

$$$$
C17H24O3
  cdxl220001092517452D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.9269    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -0.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7861    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    2.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  3 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 10 17  2  0        0
 16 18  1  0        0
M  END
>  <Reference Substance (en)>
6-Shogaol

>  <Product number>
89792

>  <CAS number>
555-66-8

>  <Molecular formula>
C17H24O3

>  <Molecular weight>
276.38

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89792

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)[C@@H](O)[C@H]5O)([H])[C@@]1(C)CO

$$$$
C14H18KNO10S2
  cdxl220001092517452D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.4484    1.0333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    1.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7123   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -1.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9979    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    0.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    1.4919    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.1899    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  2  0        0
 24 27  1  0        0
  5 24  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  4  5  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
  9 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 19  1  6        0
 15 20  1  6        0
 14 21  1  1        0
 16 22  1  1        0
 19 23  1  0        0
 13  1  1  6        0
M  CHG  2  27  -1  28   1
M  END
>  <Reference Substance (en)>
Sinalbin potassium salt

>  <Product number>
89793

>  <CAS number>
16411-05-5

>  <Molecular formula>
C14H18NO10S2K

>  <Molecular weight>
463.52

>  <Synonyms>
Glucosinalbin potassium salt; p-Hydroxybenzylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.
Caparis sp.
Crambe sp.
Lepidium sp.
Moringa sp.
Nasturtium sp.
Raphanus sp.
Sinapis sp.
Tropaeolum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89793

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)C[C@H]5O)([H])[C@@]1(C)CO

$$$$
C19H24ClNO4
  cdxl220001092517452D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -2.2620   -0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2043   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0242   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -1.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    2.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6250    0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    1.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -1.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.0200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  1 22  1  0        0
 13 24  1  0        0
  1  2  2  0        0
  2  6  1  0        0
  5  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  2  0        0
  5  8  1  0        0
  6 10  1  0        0
  9  7  1  0        0
  7  8  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  2 15  1  0        0
  7 16  1  6        0
 16 17  1  0        0
 16 18  1  0        0
 10 19  1  6        0
 19 17  1  0        0
 12 20  2  0        0
  9 21  1  6        0
M  END
>  <Reference Substance (en)>
Sinomenine hydrochloride

>  <Product number>
89794

>  <CAS number>
6080-33-7

>  <Molecular formula>
C19H23NO4 × HCl

>  <Molecular weight>
365.86

>  <Synonyms>
Cucoline hydrochloride; Kukoline hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sinomenium sp.
Stephania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89794

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)O4)=O)C4=C1

$$$$
C21H20O10
  cdxl220001092517452D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -3.9270    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0682    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7903   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    1.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
M  END
>  <Reference Substance (en)>
Sophoricoside

>  <Product number>
89795

>  <CAS number>
152-95-4

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Genistein 4'-O-glucoside; 4',5,7-Trihydroxyisoflavone 4'-O-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89795

>  <SMILES>
C[N+]1(C)[C@@H](CCC1)C(O)=O.[Cl-]

$$$$
C30H50O4
  cdxl220001092517452D

 37 41  0  0  1  0  0  0  0  0999 V2000
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   -2.1730   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6813   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1159   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1728   -3.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7516    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  1  0        0
 18 23  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
  6 24  1  1        0
 15 25  1  6        0
 10 26  1  6        0
  7 27  1  6        0
 11 28  1  1        0
  3  1  1  1        0
 18 29  1  1        0
 19 30  1  1        0
 20 31  1  1        0
 21 32  1  1        0
  4 33  1  0        0
  4 34  1  6        0
 33 35  1  0        0
 22 36  1  0        0
 22 37  1  0        0
M  END
>  <Reference Substance (en)>
Soyasapogenol A

>  <Product number>
89796

>  <CAS number>
508-01-0

>  <Molecular formula>
C30H50O4

>  <Molecular weight>
474.73

>  <Synonyms>
Soyasapogenin A

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89796

>  <SMILES>
C=C1[C@@]2(O[C@@]3([H])[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C[C@]5(C1)CC[C@]6([H])[C@@](C(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)=O)(C)CCC[C@@]6(C)[C
@]5([H])CC2

$$$$
C30H50O3
  cdxl220001092517452D

 36 40  0  0  1  0  0  0  0  0999 V2000
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   -0.7366   -0.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -2.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -3.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  1  0        0
 18 23  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
  6 24  1  1        0
 15 25  1  6        0
 10 26  1  6        0
  7 27  1  6        0
 11 28  1  1        0
  3  1  1  1        0
 18 29  1  1        0
 19 30  1  1        0
 20 31  1  1        0
  4 32  1  0        0
  4 33  1  6        0
 32 34  1  0        0
 22 35  1  0        0
 22 36  1  0        0
M  END
>  <Reference Substance (en)>
Soyasapogenol B

>  <Product number>
89797

>  <CAS number>
595-15-3

>  <Molecular formula>
C30H50O3

>  <Molecular weight>
458.73

>  <Synonyms>
Soyasapogenin B; Soyasapogenol I

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.
Melilotus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89797

>  <SMILES>
O=C1N2[C@]3([H])[C@]4(C5=C2C=CC=C5)[C@@](C[C@@]([H])6[C@]37[H])([H])N(CC4)CC6=CCO[C@@]7([H])C1

$$$$
C21H20O12
  cdxl220001092517452D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -3.9295   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2176   -2.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    1.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    2.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 20  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 25 29  1  1        0
 27 30  1  1        0
 28 31  1  6        0
 26 32  1  6        0
 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Spiraeoside

>  <Product number>
89798

>  <CAS number>
20229-56-5

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone 4'-glucoside; Quercetin 4'-glucoside; Spiraein

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Allium sp.
Crataegus sp.
Cytisus sp.
Filipendula sp.
Geranium sp.
Hamamelis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89798

>  <SMILES>
O=C1OCC[C@]2([H])C1=CO[C@@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H]2C=C

$$$$
C7H14ClNO2
  cdxl220001092517452D

 11 10  0  0  1  0  0  0  0  0999 V2000
   -1.1132   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.3417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3657   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    0.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -0.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.8500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  3  8  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  4  7  1  0        0
M  CHG  2   4   1  11  -1
M  END
>  <Reference Substance (en)>
Stachydrine chloride

>  <Product number>
89799

>  <CAS number>
4136-37-2

>  <Molecular formula>
C7H14NO2Cl

>  <Molecular weight>
179.65

>  <Synonyms>
Cadabine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Achillea sp.
Asphodelus sp.
Ballota sp.
Dendranthema sp.
Lamium sp.
Leonurus sp.
Marrubium sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89799

>  <SMILES>
O=C1C2=C(C(OC)=C(C(OC)=C2OC(C3=CC=C(C=C3)OC)=C1)OC)OC

$$$$
C38H60O18
  cdxl220001092517452D

 60 66  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  1        0
 16 15  1  0        0
 15 17  2  0        0
  3 18  1  0        0
  3 19  1  1        0
  4 20  1  1        0
 10 21  1  1        0
  5 22  1  6        0
 12 23  1  6        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 23 26  1  0        0
 25 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  1        0
 37 38  1  0        0
 34 39  1  6        0
 35 40  1  1        0
 36 41  1  6        0
 31 42  1  6        0
 24 43  1  1        0
 29 44  1  6        0
 28 45  1  1        0
 45 46  1  0        0
 26 47  1  6        0
 18 48  2  0        0
 18 49  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 53 49  1  1        0
 52 56  1  6        0
 51 57  1  1        0
 50 58  1  6        0
 55 59  1  1        0
 59 60  1  0        0
M  END
>  <Reference Substance (en)>
Stevioside

>  <Product number>
89800

>  <CAS number>
57817-89-7

>  <Molecular formula>
C38H60O18

>  <Molecular weight>
804.89

>  <Synonyms>
Steviosin

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89800

>  <SMILES>
CC1=COC(C2=C(C3=O)C4=C(C=C2)C(C)=CC=C4)=C1C3=O

$$$$
C21H22N2O2
  cdxl220001092517452D

 30 36  0  0  1  0  0  0  0  0999 V2000
    0.7512    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    2.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -0.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3887   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8578    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424    2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  1  1  0        0
  7  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6 17  1  0        0
  3  7  1  0        0
  7 18  1  0        0
  9  8  1  0        0
  8  1  1  0        0
 18  9  1  0        0
  5 10  2  0        0
  7 11  1  1        0
 18 12  1  6        0
  9 13  1  6        0
  1 14  1  6        0
 17 15  1  6        0
  2 16  1  1        0
 17 18  1  0        0
 17 19  1  0        0
 19 21  1  0        0
 20 22  2  0        0
 21 22  1  0        0
  9 20  1  0        0
 20 16  1  0        0
  3 23  1  0        0
 23 24  2  0        0
 24  4  1  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 24  1  0        0
  2 29  1  0        0
 29 30  1  0        0
  3 30  1  1        0
M  END
>  <Reference Substance (en)>
Strychnine

>  <Product number>
89801

>  <CAS number>
57-24-9

>  <Molecular formula>
C21H22N2O2

>  <Molecular weight>
334.42

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Strychnos sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89801

>  <SMILES>
O=C(O[C@H]1C[C@]([C@H]2OC(C3=CC=CC=C3)=O)(O)C(C)(C)C([C@@H](OC(C)=O)C([C@@]4(C)[C@@]2([H])[C@@](CO5)(OC(C)=O)[C@@]5([H])C[C@@H]4O)=O)=C1C)[C@H](O)[C@H](C6=CC=CC=C6)NC(C7=CC=CC=C7)=O

$$$$
C16H22O9
  cdxl220001092517452D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -3.2088    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3544    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2072   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  3 11  2  0        0
  5 12  1  6        0
 10 13  1  1        0
 13 14  2  0        0
  9 15  1  6        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 16 22  1  1        0
 17 23  1  1        0
 19 24  1  1        0
 18 25  1  6        0
 20 26  1  6        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Sweroside

>  <Product number>
89802

>  <CAS number>
14215-86-2

>  <Molecular formula>
C16H22O9

>  <Molecular weight>
358.35

>  <Class>
Isoprenoids

>  <Occurrence>
Centaurium sp.
Cornus sp.
Gentiana sp.
Mentzelia sp.
Menyanthes sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89802

>  <SMILES>
COC1=C(CN(CCC(C=C2OC)=C3C=C2OC)C3C4)C4=CC=C1OC

$$$$
C20H20O7
  cdxl220001092517452D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.4127   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0165   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0012    0.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1285    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0231   -2.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    1.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8518    0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -2.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 14 18  1  0        0
  2 20  1  0        0
  3 22  1  0        0
  1 24  1  0        0
  4 26  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
Tangeretin

>  <Product number>
89803

>  <CAS number>
481-53-8

>  <Molecular formula>
C20H20O7

>  <Molecular weight>
372.38

>  <Synonyms>
4',5,6,7,8-Pentamethoxyflavone; Ponkanetin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89803

>  <SMILES>
CN1C(NC(C2=C1N=CN2C)=O)=O

$$$$
C18H12O3
  cdxl220001092517452D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    1.3403    1.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    1.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 13  1  0        0
 17 18  1  0        0
 11 19  2  0        0
 12 20  2  0        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
Tanshinone I

>  <Product number>
89804

>  <CAS number>
568-73-0

>  <Molecular formula>
C18H12O3

>  <Molecular weight>
276.29

>  <Synonyms>
Tanshinone A

>  <Class>
Quinones

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89804

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3=CC=C(O)C=C3)=O)O2)=C(C4=CC=C(O)C=C4)O5)=O)C5=C1

$$$$
C47H51NO14
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Taxol

>  <Product number>
89806

>  <CAS number>
33069-62-4

>  <Molecular formula>
C47H51NO14

>  <Molecular weight>
853.92

>  <Synonyms>
Paclitaxel; Taxol A; Yewtaxan

>  <Class>
Isoprenoids

>  <Occurrence>
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89806

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC3=CC[C@@]1([H])[C@@](C[C@@](O5)([H])[C@]6([H])[C@H](C)[C@]75CC[C@@H](C)CO7)([H])[C@]6(C)CC2

$$$$
C21H25NO4
  cdxl220001092517452D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    3.2176    2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
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  2 21  1  0        0
 17 23  1  0        0
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  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
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  9  8  1  0        0
  9 10  1  0        0
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 15 16  2  0        0
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 17 18  2  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
Tetrahydropalmatine

>  <Product number>
89807

>  <CAS number>
2934-97-6

>  <Molecular formula>
C21H25NO4

>  <Molecular weight>
355.44

>  <Synonyms>
Corydalis B; 2,3,9,10-Tetramethoxyberbine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Corydalis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89807

>  <SMILES>
O=C1OCC2=C1CC[C@]3(C)[C@]4(O5)[C@@H]5[C@H]6[C@@](O6)(C(C)C)[C@@H](O)[C@]4(O7)[C@@H]7C[C@]32[H]

$$$$
C7H8N4O2
  cdxl220001092517452D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    1.4702   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0        0
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  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  2  8  2  0        0
  4  9  2  0        0
  6 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
 12 13  1  0        0
M  END
>  <Reference Substance (en)>
Theobromine

>  <Product number>
89808

>  <CAS number>
83-67-0

>  <Molecular formula>
C7H8N4O2

>  <Molecular weight>
180.17

>  <Synonyms>
3,7-Dimethylxanthine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.
Cola sp.
Ilex sp.
Paullinia sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89808

>  <SMILES>
O=C1OCC2=C1CC[C@]3(C)[C@]4(O5)[C@@H]5[C@H]6[C@@](O6)(C(C)C)C([C@]4(O7)[C@@H]7C[C@]32[H])=O

$$$$
C30H26O13
  cdxl220001092517452D

 43 47  0  0  1  0  0  0  0  0999 V2000
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  4  1  1  0        0
  5  6  1  0        0
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  7  8  1  0        0
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 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  1  6        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  2  0        0
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 38 33  1  0        0
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M  END
>  <Reference Substance (en)>
Tiliroside

>  <Product number>
89809

>  <CAS number>
20316-62-5

>  <Molecular formula>
C30H26O13

>  <Molecular weight>
594.53

>  <Synonyms>
Astragalin 6"-trans-p-coumarate; Kaempferol 3-(6''-trans-p-coumaroyl)glucoside; Potengriffioside A; 3,4',5,7-Tetrahydroxyflavone 3-(6''-trans-p-coumaroyl)glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Castanea sp.
Daphne sp.
Lamium sp.
Platanus sp.
Quercus sp.
Rosa sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89809

>  <SMILES>
O=C1OCC2=C1CC[C@]3(C)C4=CC=C(C(C)C)C(O)=C4CC[C@]32[H]

$$$$
C33H52O8
  cdxl220001092517452D

 47 53  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Reference Substance (en)>
Trillin

>  <Product number>
89810

>  <CAS number>
14144-06-0

>  <Molecular formula>
C33H52O8

>  <Molecular weight>
576.77

>  <Synonyms>
Alliumoside A; Collettiside I; Diosgenin beta-D-glucoside; Funkioside A; Lilioglycoside A; Melongoside B; Polygonatoside A; Polyphyllin A; Prosapogenin D'3

>  <Class>
Isoprenoids

>  <Occurrence>
Paris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89810

>  <SMILES>
[H][C@]12N(CC[C@@]23C(C=CC=C4)=C4NC3=O)C[C@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C1

$$$$
C20H24O6
  cdxl220001092517452D

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  2 25  1  0        0
 25 26  1  0        0
 25 27  1  0        0
M  END
>  <Reference Substance (en)>
Triptolide

>  <Product number>
89811

>  <CAS number>
38748-32-2

>  <Molecular formula>
C20H24O6

>  <Molecular weight>
360.41

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89811

>  <SMILES>
[H][C@]12N(CC[C@]23C(C=CC=C4)=C4N([H])C3=O)C[C@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C1

$$$$
C20H22O6
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Triptonide

>  <Product number>
89812

>  <CAS number>
38647-11-9

>  <Molecular formula>
C20H22O6

>  <Molecular weight>
358.39

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89812

>  <SMILES>
O=C1C(C(C)=O)C([C@]2(C)C3=C(O)C(C)=C(O)C(C(C)=O)=C3OC2=C1)=O

$$$$
C20H24O3
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Triptophenolide

>  <Product number>
89813

>  <CAS number>
74285-86-2

>  <Molecular formula>
C20H24O3

>  <Molecular weight>
312.41

>  <Synonyms>
Hypolide

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89813

>  <SMILES>
OC(C(OC)=C1)=CC=C1C(O)=O

$$$$
C21H24N2O4
  cdxl220001092517452D

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    1.4482   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4414   -1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 15 29  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  6        0
  6 12  1  6        0
  5 13  1  6        0
 10 14  1  6        0
  7 15  1  0        0
 15 16  2  0        0
  1 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
 19 20  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 19 23  1  1        0
 23 24  2  0        0
 20 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 21  1  0        0
M  END
>  <Reference Substance (en)>
Uncarine C

>  <Product number>
89814

>  <CAS number>
5629-60-7

>  <Molecular formula>
C21H24N2O4

>  <Molecular weight>
368.43

>  <Synonyms>
Pteropodine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89814

>  <SMILES>
CCCCCCCCC(NCC1=CC=C(O)C(OC)=C1)=O

$$$$
C21H24N2O4
  cdxl220001092517452D

 31 35  0  0  1  0  0  0  0  0999 V2000
    0.7326    1.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -0.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 15 30  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  6        0
  6 12  1  6        0
  5 13  1  6        0
 10 14  1  6        0
  7 15  1  0        0
 15 16  2  0        0
  1 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
 19 20  1  1        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 19 23  1  6        0
 23 24  2  0        0
 22 25  1  0        0
 20 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 21  1  0        0
M  END
>  <Reference Substance (en)>
Uncarine E

>  <Product number>
89816

>  <CAS number>
5171-37-9

>  <Molecular formula>
C21H24N2O4

>  <Molecular weight>
368.43

>  <Synonyms>
Isopteropodine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89816

>  <SMILES>
O[C@@H]1C2=NC3=C(C=CC=C3)CN2CC1.Cl

$$$$
C18H16O7
  cdxl220001092517452D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -2.1614   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    1.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  9  1  0        0
  8  7  1  0        0
  7  5  1  0        0
  8  9  1  0        0
  8 13  2  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 15 17  2  0        0
  3 18  1  0        0
  2 19  1  0        0
  1 20  1  0        0
  4 21  1  0        0
 21 22  2  0        0
 21 23  1  0        0
  9 24  1  1        0
 10 25  2  0        0
M  END
>  <Reference Substance (en)>
(+)-Usnic acid

>  <Product number>
89818

>  <CAS number>
7562-61-0

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Cetraria sp.
Cladonia sp.
Usnea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89818

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@@]1(C(C[C@@H]3C)=O)[H])OC

$$$$
C8H8O4
  cdxl220001092517452D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0527    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -0.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
 11 12  1  0        0
  5  8  1  0        0
  3 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
M  END
>  <Reference Substance (en)>
Vanillic acid

>  <Product number>
89819

>  <CAS number>
121-34-6

>  <Molecular formula>
C8H8O4

>  <Molecular weight>
168.15

>  <Synonyms>
4-Hydroxy 3-methoxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Agrimonia sp.
Angelica sp.
Betula sp.
Calluna sp.
Capsella sp.
Carum sp.
Catalpa sp.
Ceanothus sp.
Centaurium sp.
Chamomilla sp.
Cinnamomum sp.
Coccinia sp.
Cocos sp.
Consolida sp.
Curcuma sp.
Cyamops
is sp.
Elaeis sp.
Ephedra sp.
Erica sp.
Exostema sp.
Fagus sp.
Ferula sp.
Foeniculum sp.
Fraxinus sp.
Ginkgo sp.
Globularia sp.
Grindelia sp.
Hintonia sp.
Humulus sp.
Illicium sp.
Iris sp.
Justicia sp
.
Lamium sp.
Larix sp.
Laurus sp.
Lavandula sp.
Lycium sp.
Lycopodium sp.
Lycopus sp.
Maytenus sp.
Melilotus sp.
Melissa sp.
Olea sp.
Origanum sp.
Panax sp.
Papaver sp.
Picrorhiza sp.
Pimpinella sp.
P
inellia sp.
Piper sp.
Potentilla sp.
Pterocarpus sp.
Rosmarinus sp.
Sanguisorba sp.
Satureja sp.
Scrophularia sp.
Secale sp.
Sesamum sp.
Sinapis sp.
Spigelia sp.
Syzygium sp.
Tabebuia sp.
Thymus sp.
V
erbascum sp.
Veronica sp.
Viola sp.
Viscum sp.
Zanthoxylum sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89819

>  <SMILES>
O=C1C(C(C=C(O)C(O)=C2)=C2O3)=C3C(C(O)=CC(OC)=C4)=C4O1

$$$$
C17H27NO3
  cdxl220001092517452D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -4.2826    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000   -0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  3 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  9 18  2  0        0
  2 19  1  0        0
M  END
>  <Reference Substance (en)>
N-Vanillylnonamide

>  <Product number>
89820

>  <CAS number>
2444-46-4

>  <Molecular formula>
C17H27NO3

>  <Molecular weight>
293.41

>  <Synonyms>
Nonanoic acid vanillylamide; Nonivamide; 8-Nordihydrocapsaicin; Pelargonic acid vanillylamide; Pseudocapsaicin; N-Vanillylpelargonamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89820

>  <SMILES>
C[C@]12C(C=C[C@H](O)[C@@]1(O3)[C@H]3C[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@H](C)[C@@]6([H])CC(C)=C(CO)C(O6)=O)[H])=O

$$$$
C11H13ClN2O
  cdxl220001092517452D

 15 16  0  0  1  0  0  0  0  0999 V2000
    2.4302   -0.3424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -0.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    0.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    1.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  5  2  0        0
  2  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
  3 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  2  1  0        0
 12 15  1  6        0
M  END
>  <Reference Substance (en)>
Vasicine hydrochloride

>  <Product number>
89821

>  <CAS number>
7174-27-8

>  <Molecular formula>
C11H12N2O × HCl

>  <Molecular weight>
224.69

>  <Synonyms>
Linarine hydrochloride; Peganine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Galega sp.
Justicia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89821

>  <SMILES>
O=C1C2=C(O)C=C(O)C(OC)=C2OC(C3=CC=CC=C3)=C1

$$$$
C17H24O10
  cdxl220001092517452D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.2633   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1618   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4484   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2014    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -2.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
  7 29  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  3  7  1  0        0
  7  8  2  0        0
  6  9  1  1        0
  5 10  1  1        0
  4 11  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 12 18  1  6        0
 17 19  1  6        0
 15 20  1  6        0
 16 21  1  1        0
 14 22  1  1        0
  6 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  5  1  0        0
 25 26  1  1        0
 23 27  2  0        0
 22 28  1  0        0
M  END
>  <Reference Substance (en)>
Verbenalin

>  <Product number>
89822

>  <CAS number>
548-37-8

>  <Molecular formula>
C17H24O10

>  <Molecular weight>
388.37

>  <Synonyms>
Cornin; Verbenaloside

>  <Class>
Isoprenoids

>  <Occurrence>
Cornus sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89822

>  <SMILES>
O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])[C@@](O1)([H])C[C@@H](C)[C@]3(O)CCC4=COC=C4

$$$$
C16H10O7
  cdxl220001092517452D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.1525    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2493   -2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5665    1.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -2.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4267   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2672    1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  9 22  1  0        0
  1  2  2  0        0
  1  4  1  0        0
  2  6  1  0        0
  5  3  1  0        0
  3  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  4 11  2  0        0
  7 12  1  0        0
  1 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15  2  1  0        0
 13 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 18 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Wedelolactone

>  <Product number>
89823

>  <CAS number>
524-12-9

>  <Molecular formula>
C16H10O7

>  <Molecular weight>
314.25

>  <Class>
Phenylpropanes

>  <Occurrence>
Eclipta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89823

>  <SMILES>
O=C1O[C@]2(C)[C@](C3)(O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@]1(COC(C5=CC=CC=C5)=O)[C@]3([H])[C@H](C2)O

$$$$
C28H38O6
  cdxl220001092517452D

 39 44  0  0  1  0  0  0  0  0999 V2000
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   -2.0813   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6688    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    1.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  5 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
 10 18  1  1        0
 13 19  1  1        0
  4 20  2  0        0
 14 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 23 31  1  6        0
 24 32  1  6        0
 25 33  1  1        0
 28 34  1  0        0
 34 35  1  0        0
  3 36  1  1        0
  6 37  1  1        0
  7 37  1  1        0
 27 38  1  0        0
 29 39  2  0        0
M  END
>  <Reference Substance (en)>
Withaferin A

>  <Product number>
89824

>  <CAS number>
5119-48-2

>  <Molecular formula>
C28H38O6

>  <Molecular weight>
470.61

>  <Synonyms>
Withaferine

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89824

>  <SMILES>
O[C@@H]1C[C@](CO)(C)[C@](CCC2=C[C@]([C@@H](O)CO)(C)CC[C@@]32[H])([H])[C@@]3(C)C1

$$$$
C16H12O5
  cdxl220001092517452D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0        0
  4 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
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 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Wogonin

>  <Product number>
89825

>  <CAS number>
632-85-9

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
5,7-Dihydroxy 8-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89825

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)CC[C@]4([H])[C@@]5(C([H])=O)CC[C@H](O[C@]6([H])O[C@H](C)[C@@H](O)[C@H](C6)OC)C[C@@]5(O)CC[C@@]4([H])[C@@]3(O)CC2)=C1

$$$$
C20H28O4
  cdxl220001092517452D

 26 29  0  0  1  0  0  0  0  0999 V2000
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  2  3  1  0        0
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  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
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 10  5  1  0        0
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 19  7  1  0        0
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 10 24  1  6        0
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  4 26  1  6        0
M  END
>  <Reference Substance (en)>
Marrubiin

>  <Product number>
89830

>  <CAS number>
465-92-9

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.44

>  <Synonyms>
Marrubin

>  <Class>
Isoprenoids

>  <Occurrence>
Marrubium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89830

>  <SMILES>
O=C1C2=C(C=C(O)C=C2OC(C3=CC=CC=C3)C1)OC

$$$$
C23H28O11
  cdxl220001092517452D

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  4 22  1  6        0
  1 23  1  6        0
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  2 24  1  1        0
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 26 32  1  1        0
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 35 36  1  0        0
M  END
>  <Reference Substance (en)>
Albiflorin

>  <Product number>
89833

>  <CAS number>
39011-90-0

>  <Molecular formula>
C23H28O11

>  <Molecular weight>
480.47

>  <Class>
Isoprenoids

>  <Occurrence>
Paeonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89833

>  <SMILES>
[H][C@@]12[C@@H](C3=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3)OC[C@]1([H])[C@@H](C5=CC(OC)=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C=C5)OC2

$$$$
C20H34O4
  cdxl220001092517452D

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  8 10  1  0        0
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M  END
>  <Reference Substance (en)>
Kirenol

>  <Product number>
89835

>  <CAS number>
52659-56-0

>  <Molecular formula>
C20H34O4

>  <Molecular weight>
338.49

>  <Class>
Isoprenoids

>  <Occurrence>
Sigesbeckia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89835

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](C(C[C@]3([H])[C@]2([H])C[C@]4([H])[C@@]3([H])CC[C@]5([H])[C@@]4([H])CN6[C@](CC[C@H](C)C6)([H])[C@@]5(C)O)=O)([H])C1

$$$$
C30H44O9
  cdxl220001092517452D

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   -4.4978   -2.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
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  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
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 10 25  1  1        0
  5 26  1  1        0
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  9 30  1  6        0
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 35 36  1  0        0
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 37 38  1  0        0
 38 33  1  0        0
 35 39  1  1        0
 36 40  1  6        0
 33 41  1  6        0
M  END
>  <Reference Substance (en)>
Cymarin

>  <Product number>
89838

>  <CAS number>
508-77-0

>  <Molecular formula>
C30H44O9

>  <Molecular weight>
548.68

>  <Synonyms>
k-Strophanthin-alpha; Strophantin K

>  <Class>
Isoprenoids

>  <Occurrence>
Adonis sp.
Antiaris sp.
Apocynum sp.
Castilla sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89838

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC(C(OC)=C2)=CC=C2C(O)=O)[C@@H]1O

$$$$
C16H14O4
  cdxl220001092517452D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1473    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0033    0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8615    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    0.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  3 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
M  END
>  <Reference Substance (en)>
Alpinetin

>  <Product number>
89849

>  <CAS number>
1090-65-9

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Synonyms>
7-Hydroxy 5-methoxyflavanone; 5-O-Methylpinocembrin

>  <Class>
Flavonoids

>  <Occurrence>
Amomum sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89849

>  <SMILES>
CC1=C(C[C@H](C(C)=C)CC2)[C@]2(C)CCC1=O

$$$$
C32H42O16
  cdxl220001092517452D

 50 55  0  0  1  0  0  0  0  0999 V2000
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 37 44  1  6        0
 39 45  1  6        0
 43 46  1  0        0
 40 24  1  1        0
M  END
>  <Reference Substance (en)>
Pinoresinol diglucoside

>  <Product number>
89850

>  <CAS number>
63902-38-5

>  <Molecular formula>
C32H42O16

>  <Molecular weight>
682.68

>  <Class>
Phenylpropanes

>  <Occurrence>
Eucommia sp.
Linum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89850

>  <SMILES>
O=C1C=CC(C(OC)=C(C=CO2)C2=C3)=C3O1

$$$$
C27H43NO3
  cdxl220001092517452D

 39 44  0  0  1  0  0  0  0  0999 V2000
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    3.0222   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -3.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9815    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
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 10  5  1  0        0
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  7 37  2  0        0
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M  END
>  <Reference Substance (en)>
Sipeimine

>  <Product number>
89851

>  <CAS number>
61825-98-7

>  <Molecular formula>
C27H43NO3

>  <Molecular weight>
429.65

>  <Synonyms>
Imperialine; Kashmirine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Fritillaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89851

>  <SMILES>
O=C1C=CC(C=C(C=CO2)C2=C3OC)=C3O1

$$$$
C14H18O9
  cdxl220001092517452D

 23 24  0  0  1  0  0  0  0  0999 V2000
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   -2.4973   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -0.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    0.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -1.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 22 23  1  0        0
  5 19  1  0        0
  3 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  7  1  0        0
  9 14  1  1        0
  7 15  1  1        0
  8 16  1  6        0
 10 17  1  6        0
 15 18  1  0        0
 11 13  1  1        0
 13  2  1  0        0
M  END
>  <Reference Substance (en)>
Vanillic acid 4-beta-D-glucoside

>  <Product number>
89856

>  <CAS number>
32142-31-7

>  <Molecular formula>
C14H18O9

>  <Molecular weight>
330.29

>  <Synonyms>
4-Hydroxy 3-methoxybenzoic acid 4-beta-D-glucoside

>  <Class>
Organic acids & Esters

>  <Occurrence>
Crataegus sp.
Pimpinella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89856

>  <SMILES>
O=C1C=CC(C(OC/C=C(C)/CCC=C(C)C)=C(C=CO2)C2=C3)=C3O1

$$$$
C15H22O
  cdxl220001092517452D

 16 17  0  0  1  0  0  0  0  0999 V2000
   -1.7806    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -0.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  3 11  1  0        0
  2 12  2  0        0
  5 13  1  1        0
  8 14  1  1        0
 14 15  2  0        0
 14 16  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Cyperone

>  <Product number>
89857

>  <CAS number>
473-08-5

>  <Molecular formula>
C15H22O

>  <Molecular weight>
218.34

>  <Synonyms>
Eudesma 4,11-diene 3-one

>  <Class>
Isoprenoids

>  <Occurrence>
Cyperus sp.
Lycium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89857

>  <SMILES>
mixture

$$$$
C12H8O4
  cdxl220001092517452D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.1461    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
  9 15  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  2  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  2  2  0        0
  1 10  2  0        0
 10  7  1  0        0
  3 11  2  0        0
  2 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14  1  1  0        0
M  END
>  <Reference Substance (en)>
Bergapten

>  <Product number>
89865

>  <CAS number>
484-20-8

>  <Molecular formula>
C12H8O4

>  <Molecular weight>
216.19

>  <Synonyms>
Geralen; Heraclin; Majudin; 5-Methoxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>

Anethum sp.
Angelica sp.
Apium sp.
Carum sp.
Citrus sp.
Conium sp.
Dictamnus sp.
Ficus sp.
Foeniculum sp.
Heracleum sp.
Levisticum sp.
Pastinaca sp.
Petroselinum sp.
Pimpinella sp.
Ruta sp.
Zanthoxyl
um sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89865

>  <SMILES>
CC1=CCC(C(C)(O)C)CC1

$$$$
C12H8O4
  cdxl220001092517452D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.1460   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
 10 15  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  2  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  2  2  0        0
  1 10  2  0        0
 10  7  1  0        0
  3 11  2  0        0
  2 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14  1  1  0        0
M  END
>  <Reference Substance (en)>
Xanthotoxin

>  <Product number>
89866

>  <CAS number>
298-81-7

>  <Molecular formula>
C12H8O4

>  <Molecular weight>
216.19

>  <Synonyms>
8-Methoxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.Carum sp.
Citrus sp.
Conium sp.
Dictamnus sp.
Ficus sp.
Foeniculum sp.
Heracleum sp.
Pastinaca sp.
Petroselinum sp.
Pimpinella sp.
Ruta sp.
Zanthoxylum sp.


>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89866

>  <SMILES>
O=C1C=CC(C(OC)=C2C(OC=C2)=C3OC)=C3O1

$$$$
C21H22O4
  cdxl220001092517452D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.5672    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    1.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 22  2  0        0
 21  8  2  0        0
  8  5  1  0        0
  1  9  2  0        0
  7 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 13 15  1  0        0
 14 16  1  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 18 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 21  1  0        0
M  END
>  <Reference Substance (en)>
Bergamottin

>  <Product number>
89868

>  <CAS number>
7380-40-7

>  <Molecular formula>
C21H22O4

>  <Molecular weight>
338.40

>  <Synonyms>
Bergaptin; 5-Geranoxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89868

>  <SMILES>
O=C1C=CC(C=CC2=C3C=CO2)=C3O1

$$$$
CH4
  cdxl220001092517452D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <Reference Substance (en)>
Escin

>  <Product number>
89871

>  <CAS number>
6805-41-0

>  <Molecular formula>
-

>  <Molecular weight>
-

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89871

>  <SMILES>
O=C1C=CC(C(OC)=C(C=CO2)C2=C3OCC(O)C(O)(C)C)=C3O1

$$$$
C10H18O
  cdxl220001092517452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.6148    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  7  9  1  0        0
  7 10  1  0        0
  7 11  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Terpineol

>  <Product number>
89872

>  <CAS number>
98-55-5

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
p-Menth 1-ene 8-ol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Acacia sp.
Amomum sp.
Apium sp.
Aristolochia sp.
Artemisia sp.
Asarum sp.
Atractylodes sp.
Boswellia sp.
Bursera sp.
Canarium sp.
Chaenomeles sp.
Chenopodium sp.
Cinnamomum sp.
Citrus sp.
Cr
oton sp.
Cuminum sp.
Dictamnus sp.
Elettaria sp.
Ephedra sp.
Ferula sp.
Ficus sp.
Glycyrrhiza sp.
Ilex sp.
Illicium sp.
Juniperus sp.
Laurus sp.
Lavandula sp.
Lippia sp.
Magnolia sp.
Melaleuca sp.
Mel
ilotus sp.
Mentha sp.
Myristica sp.
Myrtus sp.
Origanum sp.
Passiflora sp.
Pimpinella sp.
Pinus sp.
Piper sp.
Pistacia sp.
Rosa sp.
Rosmarinus sp.
Salvia sp.
Satureja sp.
Syzygium sp.
Tetraclinis sp.

Thuja sp.
Thymus sp.
Valeriana sp.
Vitis sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89872

>  <SMILES>
O=C1C=CC(C(OCC2C(C)(C)O2)=C(C=CO3)C3=C4)=C4O1

$$$$
C13H10O5
  cdxl220001092517452D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.1460    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    0.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -1.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
 17 18  1  0        0
 10 15  1  0        0
  9 17  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  2  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  2  2  0        0
  1 10  2  0        0
 10  7  1  0        0
  3 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  2  1  0        0
M  END
>  <Reference Substance (en)>
Isopimpinellin

>  <Product number>
89873

>  <CAS number>
482-27-9

>  <Molecular formula>
C13H10O5

>  <Molecular weight>
246.22

>  <Synonyms>
5,8-Dimethoxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Apium sp.
Citrus sp.
Ferula sp.
Heracleum sp.
Pastinaca sp.
Petroselinum sp.
Pimpinella sp.
Ruta sp.
Stellera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89873

>  <SMILES>
O=C(C)C1=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1

$$$$
C11H6O3
  cdxl220001092517452D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -1.3566   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    0.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    0.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 12  1  0        0
 11  5  1  0        0
  1  9  2  0        0
 11 12  2  0        0
 10 11  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
M  END
>  <Reference Substance (en)>
Angelicin

>  <Product number>
89874

>  <CAS number>
523-50-2

>  <Molecular formula>
C11H6O3

>  <Molecular weight>
186.17

>  <Synonyms>
Isopsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Heracleum sp.
Pastinaca sp.
Pimpinella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89874

>  <SMILES>
CC1CC(C=C2OC)=C(C(OC)=C2OC)C(C(OC)=C(C(OC)=C3)OC)=C3CC1(O)C

$$$$
C17H18O7
  cdxl220001092517452D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.9237   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  7 23  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  8 12  1  0        0
 12 13  1  0        0
 14 13  1  0        0
 14 15  1  0        0
 14 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
 15 19  1  0        0
 10 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22  9  1  0        0
M  END
>  <Reference Substance (en)>
Byakangelicin 

>  <Product number>
89875

>  <CAS number>
19573-01-4

>  <Molecular formula>
C17H18O7

>  <Molecular weight>
334.33

>  <Synonyms>
Biacangelicin; Bjacangelicin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Amyris sp.
Citrus sp.
Dorstenia sp.
Heracleum sp.
Mallotus sp.
Murraya sp.
Peucedanum sp.
Ruta sp.
Thapsia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89875

>  <SMILES>
CC(C)=CCC1=C2C(C(CC(C3=CC=C(O)C=C3)O2)=O)=C(O)C=C1O

$$$$
C16H14O5
  cdxl220001092517452D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.1923    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    1.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -0.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -0.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  7 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  1  0        0
 16 15  1  0        0
 15 17  1  0        0
 15 18  1  0        0
 10 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21  9  1  0        0
M  END
>  <Reference Substance (en)>
Oxypeucedanin

>  <Product number>
89876

>  <CAS number>
737-52-0

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Citrus sp.
Petroselinum sp.
Pimpinella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89876

>  <SMILES>
C[N+]1=CC2=C(C(OC)=CC=C2C3=CC=C4C(C=C(OCO5)C5=C4)=C13)OC.[Cl-]

$$$$
C14H18O7
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -0.3577    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  2 16  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 14 16  1  1        0
 12 17  1  1        0
 10 18  1  1        0
 11 19  1  6        0
 13 20  1  6        0
 18 21  1  0        0
M  END
>  <Reference Substance (en)>
Picein

>  <Product number>
89883

>  <CAS number>
530-14-3

>  <Molecular formula>
C14H18O7

>  <Molecular weight>
298.29

>  <Synonyms>
Ameliaroside; p-Hydroxyacetophenone D-glucoside; Piceoside; Salicinerein; Salinigrin

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Salix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89883

>  <SMILES>
O=C(C1=CC(OCO2)=C2C=C1CCN(C)CC3=C4OC)CC3=CC=C4OC

$$$$
C24H32O7
  cdxl220001092517452D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.6369   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -1.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 30 31  1  0        0
  8 20  1  0        0
 11 22  1  0        0
 12 24  1  0        0
 13 26  1  0        0
 15 28  1  0        0
 16 30  1  0        0
 10  5  1  0        0
  6  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  9  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 16  2  0        0
 15  8  2  0        0
  8  5  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 16  1  0        0
  2 17  1  0        0
  3 18  1  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Schisandrol A

>  <Product number>
89885

>  <CAS number>
7432-28-2

>  <Molecular formula>
C24H32O7

>  <Molecular weight>
432.52

>  <Synonyms>
Schisandrin; Schizandrin; Schizandrol A; Wuweizi alcohol A; Wuweizichun A

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89885

>  <SMILES>
O=C(C(O)=C1O)C(CC=C(C)C)(CC=C(C)C)C1=O

$$$$
C20H20O5
  cdxl220001092517452D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.5010   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -2.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  4 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 19 21  1  0        0
 14 22  1  0        0
  1 23  1  0        0
  3 24  1  0        0
  7 25  2  0        0
M  END
>  <Reference Substance (en)>
8-Prenylnaringenin

>  <Product number>
89886

>  <CAS number>
68682-02-0

>  <Molecular formula>
C20H20O5

>  <Molecular weight>
340.38

>  <Synonyms>
Flavaprenin; Sophoraflavanone B; 4',5,7-Trihydroxy 8-prenylflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89886

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC/C=C/C2=CC=CC=C2)O[C@H](CO)[C@H]1O

$$$$
C21H18ClNO4
  cdxl220001092517452D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.7739   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    0.4136    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -1.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    1.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    1.0807    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
  3 23  1  0        0
  2 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 14  2  0        0
 13 11  2  0        0
 11 12  1  0        0
 12  9  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 19  2  0        0
 18 16  2  0        0
 16 13  1  0        0
  8 17  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
M  CHG  2   8   1  27  -1
M  END
>  <Reference Substance (en)>
Chelerythrine chloride

>  <Product number>
89896

>  <CAS number>
3895-92-9

>  <Molecular formula>
C21H18NO4Cl

>  <Molecular weight>
383.83

>  <Synonyms>
Toddaline chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Chelidonium sp.
Eschscholzia sp.
Sanguinaria sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89896

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC/C=C/C2=CC=CC=C2)O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O3)[C@H]1O

$$$$
C21H23NO5
  cdxl220001092517452D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -2.5802   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
 15 24  1  0        0
 16 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 13 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 14  2  0        0
  1 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  2  1  0        0
 10 22  2  0        0
 11 23  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Allocryptopine

>  <Product number>
89897

>  <CAS number>
485-91-6

>  <Molecular formula>
C21H23NO5

>  <Molecular weight>
369.41

>  <Synonyms>
alpha-Fagarine; beta-Homochelidonine; Thalictrimine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Adlumia sp.
Argemone sp.
Chelidonium sp.
Corydalis sp.
Dicentra sp.
Eschscholzia sp.
Fagara sp.
Glaucium sp.
Macleaya sp.
Papaver sp.
Sanguinaria sp.
Thalictrum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89897

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@H](O[C@@]4([H])[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@H]3O)C[C@]1([H
])CC[C@]7([H])[C@]2([H])CC[C@@]8(C)[C@@]7([H])C[C@@](O9)([H])[C@]8([H])[C@H](C)[C@]%109NC[C@@H](C)CC%10

$$$$
C15H20O4
  cdxl220001092517452D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.6817    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  3  7  2  0        0
  4  8  1  0        0
  4  9  1  0        0
  8 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 10 13  2  0        0
 12 14  1  0        0
 12 15  1  0        0
 13 16  1  0        0
 13 17  1  0        0
  1 18  1  0        0
  2 19  1  0        0
M  END
>  <Reference Substance (en)>
Hulupinic acid

>  <Product number>
89899

>  <CAS number>
1891-42-5

>  <Molecular formula>
C15H20O4

>  <Molecular weight>
264.32

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89899

>  <SMILES>
O=C1O/C(C2=C1C=CC=C2)=C\CCC

$$$$
C15H20O6
  cdxl220001092517452D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -3.5751   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
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 16 11  1  0        0
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 13 18  1  6        0
 12 19  1  1        0
 14 20  1  1        0
 17 21  1  0        0
 11 10  1  6        0
M  END
>  <Reference Substance (en)>
Rosin

>  <Product number>
89902

>  <CAS number>
85026-55-7

>  <Molecular formula>
C15H20O6

>  <Molecular weight>
296.32

>  <Synonyms>
Chinese rosin W; Rosin X

>  <Class>
Phenylpropanes

>  <Occurrence>
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89902

>  <SMILES>
CC(C)=CCC/C(C)=C/CO

$$$$
C20H28O10
  cdxl220001092517452D

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    2.7391   -0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2140   -2.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
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  8  9  1  0        0
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 23 27  1  1        0
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M  END
>  <Reference Substance (en)>
Rosarin

>  <Product number>
89903

>  <CAS number>
84954-93-8

>  <Molecular formula>
C20H28O10

>  <Molecular weight>
428.44

>  <Class>
Phenylpropanes

>  <Occurrence>
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89903

>  <SMILES>
O[C@@H](C(C(O/1)=O)=C(CC2)C1=C\CCC)[C@H]2O

$$$$
C50H83NO21
  cdxl220001092517452D

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M  END
>  <Reference Substance (en)>
Tomatine

>  <Product number>
89905

>  <CAS number>
17406-45-0

>  <Molecular formula>
C50H83NO21

>  <Molecular weight>
1034.21

>  <Synonyms>
Lycopersicin

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lycopersicon sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89905

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@H](C)CCCC(C)C)[H]

$$$$
