Molecule ID: 86289457

IUPAC Name: (4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,7,10,12,16,19-hexaenoate

Description: The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 14(S)-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a 14(S)-HPDHE.

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

SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@@H1][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/C22H32O4/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/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1

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