In-Silico Structure Database (LMISSD)

Common Name
Cer(d20:2(4E,8E)/22:1(13Z)(2OH[R]))
Systematic Name
N-(2R-hydroxy-13Z-docosenoyl)-4E,8E-eicosasphingadienine
LM ID
LMSP02019B9I
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
661.600909
Formula
C42H79NO4
Download as...
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)
XDLBEQUGEOKIQR-CMHFWNASSA-N
InChi (Click to copy)
InChI=1S/C42H79NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,26,28,34,36,39-41,44-46H,3-16,18,20-25,27,29-33,35,37-38H2,1-2H3,(H,43,47)/b19-17-,28-26+,36-34+/t39-,40+,41+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCCCC

References

Other Databases