Structure database (LMSD)

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LM IDLMFA03020008
Common NameN-acetyl-LTE4
Systematic Name5S-hydroxy-6R-(S-(N-acetylcysteinyl))-7E,9E,11Z,14Z-eicosatetraenoic acid
SynonymsN-acetyl-Leukotriene E4
Exact Mass
481.2498 (neutral)    Calculate m/z:
FormulaC25H39NO6S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDBANK IDXPR3411
PubChem CID5283123
InChIKeyBGGYAYMMFYBWEX-HXDOPMNESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)3
0)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3
,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22-,23+/m0/s1
SMILESC(/C/C=C\CCCCC)=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)C)C(=O)O)[C@@H](O)CCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
504.83Topological Polar
Surface Area
123.93Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP5.63Molar
Refractivity
136.33