Molecule ID: 86289454

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

Description: The molecule is a hydroperoxy fatty acid that is (5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an icosanoid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 12(S)-HPE(5,8,10)TrE(1-).

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][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)/b9-7-,11-8-,17-14+/t19-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 5.8