Molecule ID: 86289856

IUPAC Name: (3R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyicosanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#36 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#36 and a (3R)-3,20-dihydroxyicosanoic acid. It is a conjugate acid of a bhos#36(1-).

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[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][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/C26H50O7/c1-21-23(28)20-24(29)26(33-21)32-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22(27)19-25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)/t21-,22+,23+,24+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 6.2