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	LMSP03019CWV
Common Name	SM(d21:0/23:0)
Systematic Name	N-(tricosanoyl)-heneicosasphinganine-1-phosphocholine
Synonyms	-
Exact Mass	844.7397 (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	C49H101N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	RKGKDIGJSYNYCX-JYHRMSDVSA-N
InChI	InChI=1S/C49H101N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39- 41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28 -23-21-19-17-15-13-11-9-7-2/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/t47-,48+/m0 /s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O) CCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)