Ketcher 05282121502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.7239   -1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -0.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2  7  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  5  8  1  0     0  0
  6  7  1  0     0  0
  8  9  2  0     0  0
  8 18  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 11 17  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 13 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 20  3  1  0     0  0
M  END
> <ID>
CHEBI:50399

> <NAME>
3',4',7-trihydroxyisoflavone

> <DEFINITION>
A 7-hydroxyisoflavone that is daidzein  substituted by a hydroxy group at position 3'.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:34315; CHEBI:33177

> <SYNONYM>
3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one; 3'-hydroxydaidzein; 3',4',7-Trihydroxyisoflavone; 3',4',7-trihydroxyisoflavone

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

> <FORMULA>
C15H10O5

> <MASS>
270.240

> <MONOISOTOPIC_MASS>
270.05282

> <CHARGE>
0

> <SMILES>
OC1=CC=C2C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)=C1

> <INCHI>
InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H

> <INCHIKEY>
DDKGKOOLFLYZDL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
251800

> <CAS_REGISTRY_NUMBER>
485-63-2

> <REAXYS_REGISTRY_NUMBER>
251800

> <CHEMIDPLUS>
485-63-2

> <KEGG_COMPOUND_ACCESSION>
C14313

> <KNAPSACK_ACCESSION>
C00009384

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12050055

> <PDBECHEM_ACCESSION>
47X

> <PUBMED_CITATION>
19577190; 20185308; 21378167; 22497114; 23265084; 26322379

$$$$