In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP03019CL5
Common Name	SM(d20:1(4E)/11:0)
Systematic Name	N-(undecanoyl)-4E-eicosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	660.5206 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C36H73N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	HFAKUWOTJKDTDF-WSYRTZMQSA-N
InChI	InChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-35(39)34(3 3-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-15-13-11-9-7-2/h27,29,34-35 ,39H,6-26,28,30-33H2,1-5H3,(H-,37,40,41,42)/b29-27+/t34-,35+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCC CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)