Molecule ID: 119058202

IUPAC Name: (5Z,8S,9E,11Z)-8-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,9,11-trienoic acid

Description: The molecule is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate.

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

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

InChI: InChI=1S/C20H32O5/c1-2-3-7-14-18-19(24-18)15-10-6-9-13-17(25-23)12-8-4-5-11-16-20(21)22/h4,6,8-10,13,17-19,23H,2-3,5,7,11-12,14-16H2,1H3,(H,21,22)/b8-4-,10-6-,13-9+/t17-,18+,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 79.3 Ų
- LogP: 4.2