In-Silico Structure Database (LMISSD)
Common Name
SM(d19:1(8E)/12:0)
Systematic Name
N-(dodecanoyl)-8E-nonadecasphingenine-1-phosphocholine
LM ID
LMSP03019CDJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
660.520626
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphocholines (sphingomyelins) [SP0301]
String Representations
InChiKey (Click to copy)
QUAQRTUQEJNTST-SJMWMCDTSA-N
InChi (Click to copy)
InChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-17-18-19-20-22-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-21-15-13-11-9-7-2/h20,22,34-35,39H,6-19,21,23-33H2,1-5H3,(H-,37,40,41,42)/b22-20+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCCC