Molecule ID: 119058212

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

Description: The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine.

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-1][=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)/p-1/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 98.7 Ų
- LogP: 5.5