Molecule ID: 45105201

IUPAC Name: (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosa-4,7,10,13,15,19-hexaenoic acid

Description: The molecule is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid in which the oxo group is located at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent and an antineoplastic agent. 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,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate.

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

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

InChI: InChI=1S/C22H30O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+

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