Molecule ID: 86289769

IUPAC Name: (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-9-hydroxynon-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)-9-hydroxynon-2-enoic acid. It is a conjugate acid of an oscr#3(1-).

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

SELFIES: [C][C@@H1][O][C@@H1][Branch1][#C][O][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring1][O]

InChI: InChI=1S/C15H26O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h6,8,11-13,15-17H,2-5,7,9-10H2,1H3,(H,18,19)/b8-6+/t11-,12+,13+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 1.5