Molecule ID: 122164843

IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoate

Description: The molecule is a leukotriene anion that is the conjugate base of leukotriene E4 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion and a dicarboxylic acid monoanion. It is a conjugate base of a 20-oxoleukotriene E4.

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

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

InChI: InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: 1.5