Molecule ID: 86289844

IUPAC Name: (3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#10 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#10 and a (3R)-3,9-dihydroxynonanoic acid. It is a conjugate acid of a bhos#10(1-).

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

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][C][O][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][Ring2][O]

InChI: InChI=1S/C15H28O7/c1-10-12(17)9-13(18)15(22-10)21-7-5-3-2-4-6-11(16)8-14(19)20/h10-13,15-18H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,13+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 0.3