In-Silico Structure Database (LMISSD)
Common Name
SM(d14:1(8E)/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
N-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-8E-tetradecasphingenine-1-phosphocholine
LM ID
LMSP03019AH4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
718.504976
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphocholines (sphingomyelins) [SP0301]
String Representations
InChiKey (Click to copy)
JOYXKIFXYUOVOK-DZIMTXFYSA-N
InChi (Click to copy)
InChI=1S/C41H71N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-15-13-11-9-7-2/h8,10,14-16,19-22,24-26,29,31,39-40,44H,6-7,9,11-13,17-18,23,27-28,30,32-38H2,1-5H3,(H-,42,45,46,47)/b10-8-,16-14-,20-19+,22-21-,25-24-,26-15+,31-29-/t39-,40+/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\CC/C=C\C/C=C\CC)=O)[C@]([H])(O)CCCC/C=C/CCCCC