Molecule ID: 86289796

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

Description: The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 20-hydroxyicosanoic acid (20-hydroxyarachidic 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 20-hydroxyicosanoic acid. It is a conjugate acid of an oscr#36(1-).

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

InChI: InChI=1S/C26H50O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h22-24,26-28H,2-21H2,1H3,(H,29,30)/t22-,23+,24+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 7.6