In-Silico Structure Database (LMISSD)

Common Name
Cer(t18:0/20:3(5Z,8Z,11Z))
Systematic Name
N-(5Z,8Z,11Z-eicosatrienoyl)-4R-hydroxysphinganine
LM ID
LMSP02039AND
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
605.538309
Formula
C38H71NO4
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-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
BKGZWBIKTUAGOR-SCCKZBNTSA-N
InChi (Click to copy)
InChI=1S/C38H71NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,20-21,25,27,35-36,38,40-41,43H,3-16,19,22-24,26,28-34H2,1-2H3,(H,39,42)/b18-17-,21-20-,27-25-/t35-,36+,38-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

References

Other Databases