Molecule ID: 86289694

IUPAC Name: (E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid

Description: The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-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-1)-hydroxy fatty acid ascaroside. It derives from a (2E,13R)-13-hydroxytetradec-2-enoic acid. It is a conjugate acid of an ascr#23(1-).

SMILES: C[C@H](CCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O

SELFIES: [C][C@H1][Branch1][P][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]

InChI: InChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24)/b13-11+/t15-,16+,17-,18-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 4.1