In-Silico Structure Database (LMISSD)
Common Name
SM(d15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
N-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-pentadecasphinganine-1-phosphocholine
LM ID
LMSP03019AQT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
734.536276
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphocholines (sphingomyelins) [SP0301]
String Representations
InChiKey (Click to copy)
PWPYJZCAAUHZOT-WWKVVCAJSA-N
InChi (Click to copy)
InChI=1S/C42H75N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,30,32,40-41,45H,6-7,9,11-13,15,17-18,21,24,27-29,31,33-39H2,1-5H3,(H-,43,46,47,48)/b10-8-,16-14-,20-19-,23-22-,26-25-,32-30-/t40-,41+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([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)CCCCCCCCCCCC