Molecule ID: 86289850

IUPAC Name: (3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#24 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#24 and a (3R)-3,14-dihydroxymyristic acid. It is a conjugate acid of a bhos#24(1-).

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

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

InChI: InChI=1S/C20H38O7/c1-15-17(22)14-18(23)20(27-15)26-12-10-8-6-4-2-3-5-7-9-11-16(21)13-19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,18+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 3.0