Molecule ID: 57330529

IUPAC Name: (2S,3S,4S,5R,6S)-6-[3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.

SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(31-18)5-9(23)6-11(12)32-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)/t14-,16-,17+,19-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: 0.4