Molecule ID: 122391280

IUPAC Name: (7Z,11Z,13Z,15E,19Z)-10,17-dihydroperoxydocosa-7,11,13,15,19-pentaenoate

Description: The molecule is a docosanoid anion that is the conjugate base of (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid.

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][Branch1][=C][C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O][O][O]

InChI: InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,6,8-13,17-18,20-21,25-26H,2,4-5,7,14-16,19H2,1H3,(H,23,24)/p-1/b9-8-,10-3-,11-6-,17-12+,18-13-

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 5.2