Molecule ID: 86289849

IUPAC Name: (3R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#22 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#22 and a (3R)-3,13-dihydroxytridecanoic acid. It is a conjugate acid of a bhos#22(1-).

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC[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@@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/C19H36O7/c1-14-16(21)13-17(22)19(26-14)25-11-9-7-5-3-2-4-6-8-10-15(20)12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15+,16+,17+,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 2.4