Marvin  12030815422D          

 21 23  0  0  0  0            999 V2000
   -0.7144    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:17574

> <NAME>
biochanin A

> <DEFINITION>
A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:13903; CHEBI:3105; CHEBI:22876

> <SYNONYM>
pratensol; olmelin; Biochanin A; 5,7-dihydroxy-4'-methoxyisoflavone; 5,7-dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one; 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one; 4'-methylgenistein

> <IUPAC_NAME>
5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <FORMULA>
C16H12O5

> <MASS>
284.26348

> <MONOISOTOPIC_MASS>
284.06847

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O

> <INCHI>
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

> <INCHIKEY>
WUADCCWRTIWANL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
278107

> <CAS_REGISTRY_NUMBER>
491-80-5

> <REAXYS_REGISTRY_NUMBER>
278107

> <CHEMIDPLUS>
491-80-5

> <KEGG_COMPOUND_ACCESSION>
C00814

> <KNAPSACK_ACCESSION>
C00002510

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12050229

> <METACYC_ACCESSION>
BIOCHANIN-A

> <PDBECHEM_ACCESSION>
QSO

> <WIKIPEDIA_ACCESSION>
Biochanin_A

> <PUBMED_CITATION>
11348577; 11931850; 15277096; 18060767; 20590565; 23406166; 23649249; 23948065; 24129051; 24201306; 28166217; 8947298

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