Molecule ID: 102571771

IUPAC Name: (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate

Description: The molecule is a hydroperoxy fatty acid anion that is the conjugate base of 13-HPODE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a HPODE(1-). It is a conjugate base of a 13-HPODE.

SMILES: CCCCCC(/C=C/C=C\CCCCCCCC(=O)[O-])OO

SELFIES: [C][C][C][C][C][C][Branch1][P][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]

InChI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 6.0