Molecule ID: 119058193

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

Description: The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid.

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-1][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)/p-1/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 82.1 Ų
- LogP: 4.9