In-Silico Structure Database (LMISSD)
Common Name
CerPE(d14:2(4E,6E)/20:0)
Systematic Name
N-(eicosanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
LM ID
LMSP03020032
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
658.504976
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]
String Representations
InChiKey (Click to copy)
JMUVJDCMLYCVJU-WQEAGDIWSA-N
InChi (Click to copy)
InChI=1S/C36H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b25-23+,29-27+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
0
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
718.01
Topological Polar Surface Area
131.11
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
11.04
Molar Refractivity
191.51