In-Silico Structure Database (LMISSD)
Common Name
SM(d15:2(4E,8E)/20:4(5E,8E,11E,14E))
Systematic Name
N-(5E,8E,11E,14E-eicosatetraenoyl)-4E,8E-pentadecasphingadienine-1-phosphocholine
LM ID
LMSP03019A1V
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
706.504976
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphocholines (sphingomyelins) [SP0301]
String Representations
InChiKey (Click to copy)
PAUFGKUDUSAMNU-XPBGNIIKSA-N
InChi (Click to copy)
InChI=1S/C40H71N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-17-15-13-11-9-7-2/h14,16-17,19-20,22-23,25-26,28,31,33,38-39,43H,6-13,15,18,21,24,27,29-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b16-14+,20-19+,23-22+,25-17+,28-26+,33-31+/t38-,39+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCC