Molecule ID: 119058215

IUPAC Name: 4-[[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino]butanoic acid

Description: The molecule is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate.

SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(O)=NCCCC(=O)O)OO

SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][C][C][=Branch1][C][=O][O][O][O]

InChI: InChI=1S/C24H39NO5/c1-2-3-13-17-22(30-29)18-14-11-9-7-5-4-6-8-10-12-15-19-23(26)25-21-16-20-24(27)28/h4-5,8-11,14,18,22,29H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/b5-4-,10-8-,11-9-,18-14+/t22-/m0/s1

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: 4.7