Molecule ID: 119058213

IUPAC Name: (2S)-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino]propanoic acid

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

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

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

InChI: InChI=1S/C23H37NO5/c1-3-4-14-17-21(29-28)18-15-12-10-8-6-5-7-9-11-13-16-19-22(25)24-20(2)23(26)27/h5-6,9-12,15,18,20-21,28H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: 4.9