Molecule ID: 121225526

IUPAC Name: (5Z,8Z,11S,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate

Description: The molecule is an hepoxilin anion that is the conjugate base of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3.

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

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

InChI: InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+/t17-,18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.9 Ų
- LogP: 4.6