Molecule ID: 86289393

IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-5-oxido-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate

Description: The molecule is a flavonoid oxoanion that is a dianionic form of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate.

SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc([O-])c3c2=O)cc1

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

InChI: InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 204.0 Ų
- LogP: 1.7