Molecule ID: 102579638

IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid

Description: The molecule is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 3 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols.

SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: 0.8