Molecule ID: 132472311

IUPAC Name: (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosa-4,8,10,13,16,19-hexaenoic acid

Description: The molecule is a oxodocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate.

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

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

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

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