Molecule ID: 86289848

IUPAC Name: (3R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#20 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#20 and a (3R)-3,12-dihydroxylauric acid. It is a conjugate acid of a bhos#20(1-).

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC[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@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C18H34O7/c1-13-15(20)12-16(21)18(25-13)24-10-8-6-4-2-3-5-7-9-14(19)11-17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)/t13-,14+,15+,16+,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 1.9