In-Silico Structure Database (LMISSD)

H NH O O + N P _ O O O OH H
Common Name
SM(d14:0/20:2(5Z,8Z))
Systematic Name
N-(5Z,8Z-eicosadienoyl)-tetradecasphinganine-1-phosphocholine
LM ID
LMSP03019ABS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
700.551926
Formula
C39H77N2O6P
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]
Phosphosphingolipids [SP03]
Ceramide phosphocholines (sphingomyelins) [SP0301]

String Representations

InChiKey (Click to copy)
UAHVGPFGAXUTIU-PACPQOOXSA-N
InChi (Click to copy)
InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-15-13-11-9-7-2/h21-22,25,27,37-38,42H,6-20,23-24,26,28-36H2,1-5H3,(H-,40,43,44,45)/b22-21-,27-25-/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC

References

Other Databases