In-Silico Structure Database (LMISSD)

Common Name
Cer(t21:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
N-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-4R-hydroxyheneicosasphinganine
LM ID
LMSP02039AVO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
617.538309
Formula
C39H71NO4
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)
PNSALADTMFTOND-FJLWLEHBSA-N
InChi (Click to copy)
InChI=1S/C39H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)39(44)36(35-41)40-38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,36-37,39,41-42,44H,3-5,7,9-11,13,15-17,19,21-23,25,27-35H2,1-2H3,(H,40,43)/b8-6-,14-12-,20-18-,26-24-/t36-,37+,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)[C@H](O)CCCCCCCCCCCCCCCCC

References

Other Databases