In-Silico Structure Database (LMISSD)

Common Name
Cer(t19:0/18:3(9Z,12Z,15Z))
Systematic Name
N-(9Z,12Z,15Z-octadecatrienoyl)-4R-hydroxynonadecasphinganine
LM ID
LMSP02039APV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
591.522659
Formula
C37H69NO4
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)
CLYFVULYHFAUAX-FHNGADKNSA-N
InChi (Click to copy)
InChI=1S/C37H69NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(41)38-34(33-39)37(42)35(40)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34-35,37,39-40,42H,3-4,6,8-10,12,14-16,19-33H2,1-2H3,(H,38,41)/b7-5-,13-11-,18-17-/t34-,35+,37-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCC

References

Other Databases