Molecule ID: 119058203

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

Description: The molecule is a polyunsaturated fatty acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an EpETE(1-), a long-chain fatty acid anion and a leukotriene anion. It is a conjugate base of an eoxin A4.

SMILES: CCCCC[C@@H]1O[C@H]1/C=C/C=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][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 52.7 Ų
- LogP: 5.8