Molecule ID: 119058196

IUPAC Name: (Z)-11-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid

Description: The molecule is an epoxy fatty acid that is (9Z)-11-hydroxyoctadecenoic acid in which the epoxy group is located across positions 12 and 13. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, an octadecanoid, a hydroxy fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-).

SMILES: CCCCC[C@@H]1O[C@H]1C(O)/C=C\CCCCCCCC(=O)O

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

InChI: InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-/t15?,16-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 4.5