In-Silico Structure Database (LMISSD)

Common Name
Cer(d22:1(4E)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
N-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-4E-docosasphingenine
LM ID
LMSP02019CK9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
665.574694
Formula
C44H75NO3
Predict MS/MS spectrum ([M-H]-)
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)
VBYRAKQKKGAWJE-DAHNZJTHSA-N
InChi (Click to copy)
InChI=1S/C44H75NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36-37,39,42-43,46-47H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,38,40-41H2,1-2H3,(H,45,48)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-,39-37+/t42-,43+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC

References

Other Databases