Molecule ID: 21676177

IUPAC Name: [2-hydroxy-5-(5-hydroxy-4-oxo-3,7-disulfonatooxychromen-2-yl)phenyl] sulfate

Description: The molecule is trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(4-).

SMILES: O=c1c(OS(=O)(=O)O)c(-c2ccc([O-])c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)[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][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][C][O-1][=C][Ring2][Ring1][P][Ring1][N]

InChI: InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-3

Molecular Properties:
- Polar Surface Area: 291.0 Ų
- LogP: 0.1