Molecule ID: 119058198

IUPAC Name: (5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoic acid

Description: The molecule is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate.

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

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

InChI: InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/b7-5-,8-6-,13-11+/t17-,18-,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 79.3 Ų
- LogP: 4.3