Molecule ID: 86289775

IUPAC Name: (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid

Description: The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-10-hydroxydec-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 an (E)-10-hydroxydec-2-enoic acid. It is a conjugate acid of an oscr#15(1-).

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

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

InChI: InChI=1S/C16H28O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h7,9,12-14,16-18H,2-6,8,10-11H2,1H3,(H,19,20)/b9-7+/t12-,13+,14+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 2.0