Molecule ID: 87435065

IUPAC Name: (6E,8Z,11Z)-5-oxoicosa-6,8,11-trienoic acid

Description: The molecule is a trienoic fatty acid that is (6E,8Z,11Z)-icosatrienoic acid carrying an additional oxo substituent at position 5. It has a role as a human xenobiotic metabolite. It is an oxo fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 5-oxo-ETrE(1-).

SMILES: CCCCCCCC/C=C\C/C=C\C=C\C(=O)CCCC(=O)O

SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 5.8