Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03020033
Common Name14,15-LTE4
Systematic Name15S-hydroxy,14R-(S-cysteinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid
Synonyms14,15-Leukotriene E4; EXE4
Exact Mass
439.2392 (neutral)    Calculate m/z:
FormulaC23H37NO5S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID52921882
CHEBI ID63986
InChIKeyJLJNENVYAVKECZ-HRXVJLLUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1
Click to highlight InChI
SMILES
C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCCC)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume		464.08Topological Polar
Surface Area		120.85Hydrogen
Bond Donors		4Hydrogen
Bond Acceptors		5
 logP5.46Molar
Refractivity		126.70