In-Silico Structure Database (LMISSD)

Common Name
Cer(t16:0/20:3(5Z,8Z,11Z))
Systematic Name
N-(5Z,8Z,11Z-eicosatrienoyl)-4R-hydroxyhexadecasphinganine
LM ID
LMSP02039AHL
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
577.507009
Formula
C36H67NO4
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)
YJFVLXAWMXTUDK-PYQCPAFRSA-N
InChi (Click to copy)
InChI=1S/C36H67NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-14-12-10-8-6-4-2/h16-17,19-20,23,25,33-34,36,38-39,41H,3-15,18,21-22,24,26-32H2,1-2H3,(H,37,40)/b17-16-,20-19-,25-23-/t33-,34+,36-/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)CCCCCCCCCCCC

References

Other Databases