Molecule ID: 44602469

IUPAC Name: [4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] sulfate

Description: The molecule is the conjugate base of genistin 4',6''-disulfate. It derives from a genistein 7-O-beta-D-glucoside. It is a conjugate base of a genistin 4',6''-disulfate.

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

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

InChI: InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/p-2/t15-,18-,19+,20-,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 275.0 Ų
- LogP: -0.8