Molecule ID: 86289822

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

Description: The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#26 in which the pro-R hydrogen that is 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-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid. It is a conjugate acid of a bhas#26(1-).

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

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

InChI: InChI=1S/C21H40O7/c1-15(27-21-19(24)14-18(23)16(2)28-21)11-9-7-5-3-4-6-8-10-12-17(22)13-20(25)26/h15-19,21-24H,3-14H2,1-2H3,(H,25,26)/t15-,16+,17-,18-,19-,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 3.4