Molecule ID: 25201878

IUPAC Name: [5,7-dihydroxy-2-(4-oxido-3-sulfonatooxyphenyl)-4-oxochromen-3-yl] sulfate

Description: The molecule is a flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3'-bissulfate.

SMILES: O=c1c(OS(=O)(=O)O)c(-c2ccc([O-])c(OS(=O)(=O)O)c2)oc2cc([O-])cc([O-])c12

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

InChI: InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: 1.5