Molecule ID: 29986850

IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid

Description: The molecule is a stilbenol that is cis-resveratrol attached to a beta-D-glucopyranosiduronic acid residue at position 3 via a glycosidic linkage. It has a role as a mouse metabolite and a human metabolite. It is a stilbenol and a beta-D-glucosiduronic acid. It derives from a cis-resveratrol.

SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 1.6