In-Silico Structure Database (LMISSD)
Common Name
CerPE(d14:2(4E,6E)/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
LM ID
LMSP03020031
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
628.458026
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]
String Representations
InChiKey (Click to copy)
VICUBTSXCZEEGK-CEOQHQHYSA-N
InChi (Click to copy)
InChI=1S/C34H65N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h15-16,21,23,25,27,32-33,37H,3-14,17-20,22,24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b16-15-,23-21+,27-25+/t32-,33+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
0
Aromatic Rings
0
Rotatable Bonds
31
Van der Waals Molecular Volume
680.77
Topological Polar Surface Area
131.11
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
10.03
Molar Refractivity
182.19