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	LMSP03019CNV
Common Name	SM(d20:1(4E)/21:0)
Systematic Name	N-(heneicosanoyl)-4E-eicosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	800.6771 (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	C46H93N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	VFVQYCLNEVGGOC-NMIJJABPSA-N
InChI	InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-4 6(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-25-21-19- 17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37 +/t44-,45+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C =C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)