In-Silico Structure Database (LMISSD)

Common Name
Cer(d21:1(4E)/36:0)
Systematic Name
N-(hexatriacontanoyl)-4E-heneicosasphingenine
LM ID
LMSP02019CDA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
859.872044
Formula
C57H113NO3
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)
MBHYCQIYUNKGPC-NNGFEOIASA-N
InChi (Click to copy)
InChI=1S/C57H113NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-20-18-16-14-12-10-8-6-4-2/h50,52,55-56,59-60H,3-49,51,53-54H2,1-2H3,(H,58,61)/b52-50+/t55-,56+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC

References

Other Databases