Molecule ID: 119058192

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

Description: The molecule is a fatty acid-taurine conjugate derived from N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-).

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

InChI: InChI=1S/C22H37NO6S/c1-2-3-13-16-21(29-25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)23-19-20-30(26,27)28/h4-5,8-11,14,17,21,25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 3.7