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	LMSP03019CMB
Common Name	SM(d20:1(4E)/14:0)
Systematic Name	N-(tetradecanoyl)-4E-eicosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	702.5676 (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	C39H79N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	ALRSZPZYOVTCDU-GWQJGLRPSA-N
InChI	InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-38(42)37(3 6-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h30 ,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCC CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)