Molecule ID: 121232667

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

Description: The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine.

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

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

InChI: InChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-1/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 3.8