Molecule ID: 119058188

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

Description: The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-arachidonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-arachidonoyltaurine.

SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=NCCS(=O)(=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][C][S][=Branch1][C][=O][=Branch1][C][=O][O]

InChI: InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/p-1/b7-6-,10-9-,13-12-,16-15-

Molecular Properties:
- Polar Surface Area: 94.7 Ų
- LogP: 4.8