Molecule ID: 40488837

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

Description: The molecule is a 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R,15S)-EET. It is an enantiomer of a (14S,15R)-EET(1-).

SMILES: CCCCC[C@@H]1O[C@@H]1C/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/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 52.7 Ų
- LogP: 5.9