Molecule ID: 86289794

IUPAC Name: 19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadecanoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 19-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 19-hydroxynonadecanoic acid. It is a conjugate acid of an oscr#34(1-).

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

InChI: InChI=1S/C25H48O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h21-23,25-27H,2-20H2,1H3,(H,28,29)/t21-,22+,23+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 7.0