In-Silico Structure Database (LMISSD)

Common Name
CerPE(d22:2(4E,8E)/21:0(2OH[R]))
Systematic Name
N-(2R-hydroxyheneicosanoyl)-4E,8E-docosasphingadienine-1-phosphoethanolamine
LM ID
LMSP03029DGQ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
800.640741
Formula
C45H89N2O7P
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)
WVSJZBQNBHCAMN-VHTIVGTPSA-N
InChi (Click to copy)
InChI=1S/C45H89N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(48)42(41-54-55(51,52)53-40-39-46)47-45(50)44(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,35,37,42-44,48-49H,3-26,28,30-34,36,38-41,46H2,1-2H3,(H,47,50)(H,51,52)/b29-27+,37-35+/t42-,43+,44+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCCCCCC

References

Other Databases