In-Silico Structure Database (LMISSD)

Common Name
Cer(d14:1(4E)/20:4(5Z,8Z,11Z,13E))
Systematic Name
N-(5Z,8Z,11Z,13E-eicosatetraenoyl)-4E-tetradecasphingenine
LM ID
LMSP02019ABX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
529.449494
Formula
C34H59NO3
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)
MEWQQMLLYHNEKH-QIGKKIPBSA-N
InChi (Click to copy)
InChI=1S/C34H59NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h13-16,18-19,22,24,27,29,32-33,36-37H,3-12,17,20-21,23,25-26,28,30-31H2,1-2H3,(H,35,38)/b14-13+,16-15-,19-18-,24-22-,29-27+/t32-,33+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

References

Other Databases