Molecule ID: 127448

IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octanoyloxyoxane-2-carboxylic acid

Description: The molecule is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of octanoic (caprylic) acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid, an octanoate ester and an O-acyl carbohydrate. It derives from a beta-D-glucuronic acid.

SMILES: CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][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]

InChI: InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 1.2