ChEBI


 20 22  0  0  0  0  0  0  0  0  1 V2000
   15.9590  -14.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9590  -15.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8072  -13.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8072  -16.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554  -14.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554  -15.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2625  -14.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2625  -15.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1107  -13.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1107  -16.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036  -13.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1107  -17.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7179  -16.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7179  -17.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5661  -15.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5661  -18.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4143  -16.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4143  -17.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8760  -18.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9400  -17.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
  5 11  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
  8 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <ID>
CHEBI:18088

> <NAME>
formononetin

> <DEFINITION>
A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5146; CHEBI:14279; CHEBI:18194; CHEBI:24086

> <SYNONYM>
formononetol; Formononetin; biochanin B; 7-Hydroxy-4'-methoxyisoflavone; 7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one; 7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one; 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone; 4'-O-methyldaidzein

> <IUPAC_NAME>
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <FORMULA>
C16H12O4

> <MASS>
268.26410

> <MONOISOTOPIC_MASS>
268.07356

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O

> <INCHI>
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

> <INCHIKEY>
HKQYGTCOTHHOMP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1288158

> <CAS_REGISTRY_NUMBER>
485-72-3

> <REAXYS_REGISTRY_NUMBER>
237979

> <KEGG_COMPOUND_ACCESSION>
C00858

> <KNAPSACK_ACCESSION>
C00002525

> <LINCS_ACCESSION>
LSM-19000

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12050037

> <METACYC_ACCESSION>
FORMONONETIN

> <WIKIPEDIA_ACCESSION>
Formononetin

> <PUBMED_CITATION>
16108819; 24023812

$$$$