Molecule ID: 122391276

IUPAC Name: (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-dihydroperoxydocosa-4,7,11,13,15,19-hexaenoate

Description: The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic 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 (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic 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)OO

SELFIES: [C][C][/C][=C][\C][C@@H1][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/C22H32O6/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/h3,5-13,17-18,20-21,25-26H,2,4,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13-/t20-,21?/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 4.7