Molecule ID: 122391298

IUPAC Name: (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate

Description: The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-arachidonoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-arachidonoyl-L-phenylalanine.

SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=N[C@@H](Cc1ccccc1)C(=O)O

SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.2 Ų
- LogP: 8.3