Molecule ID: 119058199

IUPAC Name: (5S,6E,8Z,11Z)-5-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-6,8,11-trienoate

Description: The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid.

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

SELFIES: [C][C][C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][O][O]

InChI: InChI=1S/C20H32O5/c1-2-3-8-14-18-19(24-18)15-10-7-5-4-6-9-12-17(25-23)13-11-16-20(21)22/h4,6-7,9-10,12,17-19,23H,2-3,5,8,11,13-16H2,1H3,(H,21,22)/p-1/b6-4-,10-7-,12-9+/t17-,18+,19-/m1/s1

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