Molecule ID: 132472327

IUPAC Name: 3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-olate

Description: The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of genistein 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a genistein 7-O-beta-D-glucoside.

SMILES: O=c1c(-c2ccc([O-])cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12

SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/p-1/t15-,18-,19+,20-,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: 1.0