Molecule ID: 121596235

IUPAC Name: (2S,3S,4S,5R,6S)-6-[[2-(2-carboxyethyl)-2,7,8-trimethyl-3,4-dihydrochromen-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a member of the class of chromanes that is gamma-CEHC in which the phenolic hydrogen is replaced by a beta-glucuronosyl residue. It has a role as a human metabolite. It is a beta-D-glucosiduronic acid, a member of chromanes and a dicarboxylic acid. It derives from a gamma-CEHC. It is a conjugate acid of a gamma-CEHC beta-glucuronide anion.

SMILES: Cc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1C)OC(C)(CCC(=O)O)CC2

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

InChI: InChI=1S/C21H28O10/c1-9-10(2)17-11(4-6-21(3,31-17)7-5-13(22)23)8-12(9)29-20-16(26)14(24)15(25)18(30-20)19(27)28/h8,14-16,18,20,24-26H,4-7H2,1-3H3,(H,22,23)(H,27,28)/t14-,15-,16+,18-,20+,21?/m0/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: 1.2