Structure Database (LMSD)
Common Name
LTB4 ethanol amide
Systematic Name
N-(2-hydroxyethyl)-5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraen-1-amide
Synonyms
- Leukotriene B4 ethanol amide
LM ID
LMFA03020012
Formula
Exact Mass
Calculate m/z
379.272259
Sum Composition
Status
Active
3D model of LTB4 ethanol amide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
DQLVVNIINUTUIU-XLFGVTECSA-N
InChi (Click to copy)
InChI=1S/C22H37NO4/c1-2-3-4-5-6-9-13-20(25)14-10-7-8-11-15-21(26)16-12-17-22(27)23-18-19-24/h6-11,14-15,20-21,24-26H,2-5,12-13,16-19H2,1H3,(H,23,27)/b8-7+,9-6-,14-10+,15-11-/t20-,21-/m1/s1
SMILES (Click to copy)
C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(NCCO)=O)/C=C\CCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
422.12
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.32
Molar Refractivity
113.28
Admin
Created at
-
Updated at
30th Sep 2021