In-Silico Structure Database (LMISSD)

Common Name
Cer(d21:1(8E)/20:4(5Z,8Z,10E,14Z))
Systematic Name
N-(5Z,8Z,10E,14Z-eicosatetraenoyl)-8E-heneicosasphingenine
LM ID
LMSP02019CE0
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)
FCWAWGKUZGCGLC-LJZSMUIXSA-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/h11,13,19,21,23,25-26,28-29,31,39-40,43-44H,3-10,12,14-18,20,22,24,27,30,32-38H2,1-2H3,(H,42,45)/b13-11-,21-19+,25-23-,28-26+,31-29-/t39-,40+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCCCCC

References

Other Databases