Structure Database (LMSD)
Common Name
N-acetyl-LTE4
Systematic Name
5S-hydroxy-6R-(S-(N-acetylcysteinyl))-7E,9E,11Z,14Z-eicosatetraenoic acid
Synonyms
- N-acetyl-Leukotriene E4
3D model of N-acetyl-LTE4
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
BGGYAYMMFYBWEX-HXDOPMNESA-N
InChi (Click to copy)
InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)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
SMILES (Click to copy)
C(/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
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
504.83
Topological Polar Surface Area
123.93
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
5.63
Molar Refractivity
136.33
Admin
Created at
-
Updated at
7th Jan 2022