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
Main
Classification
Category
Main Class
Sub Class
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
References
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