In-Silico Structure Database (LMISSD)

Common Name
CerPE(d14:1(4E)/21:0)
Systematic Name
N-(heneicosanoyl)-4E-tetradecasphingenine-1-phosphoethanolamine
LM ID
LMSP03020007
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
674.536276
Formula
C37H75N2O6P
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]

String Representations

InChiKey (Click to copy)
BPYVWEJRFMGSHH-PSALXKTOSA-N
InChi (Click to copy)
InChI=1S/C37H75N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-12-10-8-6-4-2/h28,30,35-36,40H,3-27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b30-28+/t35-,36+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 737.95
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 11.65
Molar Refractivity 196.22