Molecule ID: 121232670

IUPAC Name: 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]acetic acid

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

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

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

InChI: InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: 4.6