In-Silico Structure Database (LMISSD)
Common Name
SM(d19:2(4E,8E)/22:1(13Z)(2OH[R]))
Systematic Name
N-(2R-hydroxy-13Z-docosenoyl)-4E,8E-nonadecasphingadienine-1-phosphocholine
LM ID
LMSP03019CH6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
812.640741
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphocholines (sphingomyelins) [SP0301]
String Representations
InChiKey (Click to copy)
PPRYURKJBSWPMD-GPQOVEGISA-N
InChi (Click to copy)
InChI=1S/C46H89N2O7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-45(50)46(51)47-43(42-55-56(52,53)54-41-40-48(3,4)5)44(49)38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,28,30,36,38,43-45,49-50H,6-19,21,23-27,29,31-35,37,39-42H2,1-5H3,(H-,47,51,52,53)/b22-20-,30-28+,38-36+/t43-,44+,45+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC([C@H](O)CCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCCC