Molecule ID: 86289853

IUPAC Name: (3R)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptadecanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#30 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#30 and a (3R)-3,17-dihydroxymargaric acid. It is a conjugate acid of a bhos#30(1-).

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[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][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][N][O]

InChI: InChI=1S/C23H44O7/c1-18-20(25)17-21(26)23(30-18)29-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19(24)16-22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)/t18-,19+,20+,21+,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 4.6