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	LMSP03019BYM
Common Name	SM(d18:1(4E)/28:0)
Systematic Name	N-(octacosanoyl)-4E-sphingenine-1-phosphocholine
Synonyms	-
Exact Mass	870.7554 (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	C51H103N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	RZFSTLQDWORRNW-GRTHQCPDSA-N
InChI	InChI=1S/C51H103N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31- 33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40 -38-36-34-32-19-17-15-13-11-9-7-2/h42,44,49-50,54H,6-41,43,45-48H2,1-5H3,(H-,52, 55,56,57)/b44-42+/t49-,50+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H ])(O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)