Molecule ID: 91820022

IUPAC Name: (Z)-6-[3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoate

Description: The molecule is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (4Z,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid.

SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C1OC1C/C=C\CCC(=O)[O-]

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

InChI: InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m0/s1

Molecular Properties:
- Polar Surface Area: 72.9 Ų
- LogP: 4.7