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	LMSP03019CON
Common Name	SM(d20:1(4E)/29:0)
Systematic Name	N-(nonacosanoyl)-4E-eicosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	912.8023 (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	C54H109N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	PCJABJTUOAUKIM-ARKCVHQASA-N
InChI	InChI=1S/C54H109N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32- 34-36-38-40-42-44-46-48-54(58)55-52(51-62-63(59,60)61-50-49-56(3,4)5)53(57)47-45 -43-41-39-37-35-33-21-19-17-15-13-11-9-7-2/h45,47,52-53,57H,6-44,46,48-51H2,1-5H 3,(H-,55,58,59,60)/b47-45+/t52-,53+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([ H])(O)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)