Molecule ID: 86289699

IUPAC Name: 15-(3,5-dihydroxy-6-methyloxan-2-yl)oxyhexadecanoic acid

Description: The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic 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-1)-hydroxy fatty acid ascaroside. It derives from a (15R)-15-hydroxypalmitic acid. It is a conjugate acid of an ascr#28(1-).

SMILES: CC(CCCCCCCCCCCCCC(=O)O)OC1OC(C)C(O)CC1O

SELFIES: [C][C][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][O]

InChI: InChI=1S/C22H42O6/c1-17(27-22-20(24)16-19(23)18(2)28-22)14-12-10-8-6-4-3-5-7-9-11-13-15-21(25)26/h17-20,22-24H,3-16H2,1-2H3,(H,25,26)

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 5.3