Molecule ID: 122198253

IUPAC Name: (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosa-4,7,10,12,16-pentaenoate

Description: The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid.

SMILES: CCCCC/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-])OO

SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch2][Ring1][C][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][O][O]

InChI: InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h6-7,10-16,19,21,25H,2-5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b7-6-,13-10-,14-11-,15-12-,19-16+

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 6.5