Molecule ID: 86289855

IUPAC Name: (3R)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonadecanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#34 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#34 and a (3R)-3,19-dihydroxynonadecanoic acid. It is a conjugate acid of a bhos#34(1-).

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

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][N][O][C][C][C][C][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][=C][O]

InChI: InChI=1S/C25H48O7/c1-20-22(27)19-23(28)25(32-20)31-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21(26)18-24(29)30/h20-23,25-28H,2-19H2,1H3,(H,29,30)/t20-,21+,22+,23+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 5.7