Molecule ID: 86289448

IUPAC Name: 5-(7-hydroxy-4-oxochromen-3-yl)-2-methoxyphenolate

Description: The molecule is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant and a metabolite. It is a conjugate base of a calycosin.

SMILES: COc1ccc(-c2coc3cc([O-])ccc3c2=O)cc1O

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

InChI: InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3/p-1

Molecular Properties:
- Polar Surface Area: 78.8 Ų
- LogP: 3.1