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	LMSP03019AFQ
Common Name	SM(d14:1(4E)/28:0)
Systematic Name	N-(octacosanoyl)-4E-tetradecasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	814.6928 (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	C47H95N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	IWPXHASLYUFFJF-XTAIVQBESA-N
InChI	InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-3 0-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36- 34-32-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40 -38+/t45-,46+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H ])(O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)