In-Silico Structure Database (LMISSD)

Common Name
Cer(d21:2(4E,8E)/18:3(6Z,9Z,12Z))
Systematic Name
N-(6Z,9Z,12Z-octadecatrienoyl)-4E,8E-heneicosasphingadienine
LM ID
LMSP02019CHE
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
599.527744
Formula
C39H69NO3
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)
ZYPPRZAJGUGAPN-INWWFBEASA-N
InChi (Click to copy)
InChI=1S/C39H69NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24-27,32,34,37-38,41-42H,3-11,13,15-17,19,21-23,28-31,33,35-36H2,1-2H3,(H,40,43)/b14-12-,20-18-,26-24+,27-25-,34-32+/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCCCCC

References

Other Databases