Molecule ID: 86289851

IUPAC Name: (3R)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxypentadecanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#26 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#26 and a (3R)-3,15-dihydroxypentadecanoic acid. It is a conjugate acid of a bhos#26(1-).

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

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch2][O][C][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/C21H40O7/c1-16-18(23)15-19(24)21(28-16)27-13-11-9-7-5-3-2-4-6-8-10-12-17(22)14-20(25)26/h16-19,21-24H,2-15H2,1H3,(H,25,26)/t16-,17+,18+,19+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 3.5