Molecule ID: 91819960

IUPAC Name: (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate

Description: The molecule is a docosanoid anion that is the conjugate base of (17S)-HPDoHE, 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,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoic acid.

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

SELFIES: [C][C][/C][=C][\C][C@@H1][Branch2][Ring1][Branch1][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][O][O]

InChI: InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 5.8