Marvin  08081315432D          

 20 22  0  0  0  0            999 V2000
   10.2278   -3.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2384   -4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081   -3.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293   -4.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -3.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8096   -4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6567   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673   -4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9369   -3.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -4.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   -3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688   -5.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1174   -6.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8265   -5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3976   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8158   -4.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870   -4.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0961   -4.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5462   -6.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -3.6612    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
 11 20  1  0  0  0  0
M  END
> <ID>
CHEBI:29608

> <NAME>
isoformononetin

> <DEFINITION>
A methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:74940

> <SYNONYM>
7-O-methyldaidzein; 4'-Hydroxy-7-methoxyisoflavone; 4'-Hydroxy-7-methoxyisoflavone

> <IUPAC_NAME>
3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

> <FORMULA>
C16H12O4

> <MASS>
268.26410

> <MONOISOTOPIC_MASS>
268.07356

> <CHARGE>
0

> <SMILES>
COc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O

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

> <INCHIKEY>
LNIQZRIHAMVRJA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
486-63-5

> <REAXYS_REGISTRY_NUMBER>
251318

> <DRUGBANK_ACCESSION>
DB04202

> <KEGG_COMPOUND_ACCESSION>
C12125

> <KNAPSACK_ACCESSION>
C00009382

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12050039

> <METACYC_ACCESSION>
CPD-3343

> <PDBECHEM_ACCESSION>
HMO

> <PUBMED_CITATION>
11006341; 11129614; 15896369; 17707445; 19598169; 20395887; 23395215

$$$$