Molecule ID: 86289791

IUPAC Name: (E)-18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadec-2-enoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-18-hydroxyoctadec-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-18-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an oscr#31(1-).

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

InChI: InChI=1S/C24H44O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h15,17,20-22,24-26H,2-14,16,18-19H2,1H3,(H,27,28)/b17-15+/t20-,21+,22+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 6.4