Molecule ID: 118796881

IUPAC Name: (4Z,7Z,10Z,12E,16Z,19Z)-14-oxodocosa-4,7,10,12,16,19-hexaenoic acid

Description: The molecule is an oxo fatty acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying a single oxo substituent at position 14. It has a role as a human xenobiotic metabolite. It is an enone and an oxodocosahexaenoic acid. It is a conjugate acid of a 14-oxo-DoHE(1-).

SMILES: CC/C=C\C/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O

SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C22H30O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 5.0