Molecule ID: 86289453

IUPAC Name: (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate

Description: The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(5,8,10)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a hydroperoxyicosatrienoate and a hydroperoxy polyunsaturated fatty acid anion. It derives from a (5Z,8Z,11Z)-icosatrienoate. It is a conjugate base of a 12(S)-HPE(5,8,10)TrE.

SMILES: CCCCCCCC[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO

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

InChI: InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-9,11,14,17,19,23H,2-6,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,17-14+/t19-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 6.4