Molecule ID: 132472310

IUPAC Name: (8E,10Z,13Z,15E,19Z)-7,17-dihydroperoxydocosa-8,10,13,15,19-pentaenoic acid

Description: The molecule is a docosanoid that is (8E,10Z,13Z,15E,19Z)-docosapentaenooic acid carrying two hydroperoxy substituents at positions 7 and 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate.

SMILES: CC/C=C\CC(/C=C/C=C\C/C=C\C=C\C(CCCCCC(=O)O)OO)OO

SELFIES: [C][C][/C][=C][\C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][O][O]

InChI: InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)16-11-7-5-4-6-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3,5-8,10-12,16-17,20-21,25-26H,2,4,9,13-15,18-19H2,1H3,(H,23,24)/b7-5-,8-6-,10-3-,16-11+,17-12+

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 4.4