In-Silico Structure Database (LMISSD)

Common Name
Cer(d22:2(4E,8E)/26:2(5Z,9Z))
Systematic Name
N-(5Z,9Z-hexacosadienoyl)-4E,8E-docosasphingadienine
LM ID
LMSP02019CRG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
727.684244
Formula
C48H89NO3
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)
AOJZGXGFNQLIBC-RSBXKNCMSA-N
InChi (Click to copy)
InChI=1S/C48H89NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h28,30,33,35-36,38,41,43,46-47,50-51H,3-27,29,31-32,34,37,39-40,42,44-45H2,1-2H3,(H,49,52)/b30-28-,35-33+,38-36-,43-41+/t46-,47+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCCCCCC

References

Other Databases