In-Silico Structure Database (LMISSD)

Common Name
Cer(d21:1(4E)/24:4(5Z,8Z,11Z,14Z))
Systematic Name
N-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-4E-heneicosasphingenine
LM ID
LMSP02019CCS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
683.621644
Formula
C45H81NO3
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)
WSJYHORHCLOFGW-TXSCLXKISA-N
InChi (Click to copy)
InChI=1S/C45H81NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h19,21,23-24,27,29,33,35,38,40,43-44,47-48H,3-18,20,22,25-26,28,30-32,34,36-37,39,41-42H2,1-2H3,(H,46,49)/b21-19-,24-23-,29-27-,35-33-,40-38+/t43-,44+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC

References

Other Databases