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	LMSP03019BKN
Common Name	SM(d17:1(4E)/12:0)
Systematic Name	N-(dodecanoyl)-4E-heptadecasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	632.4893 (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	C34H69N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	SKKMPPXLFLDBIC-DMVJVELGSA-N
InChI	InChI=1S/C34H69N2O6P/c1-6-8-10-12-14-16-17-18-20-21-23-25-27-33(37)32(31-42-43(3 9,40)41-30-29-36(3,4)5)35-34(38)28-26-24-22-19-15-13-11-9-7-2/h25,27,32-33,37H,6 -24,26,28-31H2,1-5H3,(H-,35,38,39,40)/b27-25+/t32-,33+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCC CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)