Molecule ID: 122164851

IUPAC Name: (6Z,9Z,11E,13E,15R,16S)-15-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl-16-hydroxyicosa-6,9,11,13-tetraenedioate

Description: The molecule is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the cysteinyl alpha-amino group of 20-carboxyleukotriene E4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of a 20-carboxyleukotriene E4.

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

SELFIES: [N][C@@H1][Branch2][Ring2][Branch1][C][S][C@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/p-2/b4-2-,5-3-,8-6+,14-10+/t18-,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: 2.3