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	LMSP03019CML
Common Name	SM(d20:1(4E)/17:0)
Systematic Name	N-(heptadecanoyl)-4E-eicosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	744.6145 (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	C42H85N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	KOVQHQRUFGHGKG-MAJDXUCPSA-N
InChI	InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-41(45)40(3 9-50-51(47,48)49-38-37-44(3,4)5)43-42(46)36-34-32-30-28-26-24-21-19-17-15-13-11- 9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m 0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)