In-Silico Structure Database (LMISSD)

Common Name
Cer(d21:1(8E)/20:4(6E,8Z,11Z,14Z))
Systematic Name
N-(6E,8Z,11Z,14Z-eicosatetraenoyl)-8E-heneicosasphingenine
LM ID
LMSP02019CE3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
627.559044
Formula
C41H73NO3
Predict MS/MS spectrum ([M-H]-)
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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]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
MPQQVMQUMKOSNK-AKSUBABISA-N
InChi (Click to copy)
InChI=1S/C41H73NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25-29,39-40,43-44H,3-10,12,14-16,18,20-22,24,30-38H2,1-2H3,(H,42,45)/b13-11-,19-17-,25-23-,28-26+,29-27+/t39-,40+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCCCCC

References

Other Databases