In-Silico Structure Database (LMISSD)
Common Name
CerPE(d14:1(4E)/19:0)
Systematic Name
N-(nonadecanoyl)-4E-tetradecasphingenine-1-phosphoethanolamine
LM ID
LMSP03020004
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
646.504976
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]
String Representations
InChiKey (Click to copy)
AMSUWGXIQZHKLV-FEBLJDHQSA-N
InChi (Click to copy)
InChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-12-10-8-6-4-2/h26,28,33-34,38H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
0
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
703.35
Topological Polar Surface Area
131.11
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
10.87
Molar Refractivity
186.99