In-Silico Structure Database (LMISSD)

Common Name
Cer(d22:1(8E)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
N-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-8E-docosasphingenine
LM ID
LMSP02019CM8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
613.543394
Formula
C40H71NO3
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)
SZSABCBKUOFVIW-SKTKBWQFSA-N
InChi (Click to copy)
InChI=1S/C40H71NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,25-28,38-39,42-43H,3-5,7,9-11,13,15-17,19-20,22-24,29-37H2,1-2H3,(H,41,44)/b8-6-,14-12-,21-18-,27-25+,28-26-/t38-,39+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCCCCCC

References

Other Databases