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	LMSP03019CND
Common Name	SM(d20:1(4E)/20:0)
Systematic Name	N-(eicosanoyl)-4E-eicosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	786.6615 (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	C45H91N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	QUACCULMESYVLV-TWKUQIQBSA-N
InChI	InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-45(4 9)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-24-21-19-17- 15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t 43-,44+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C= C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)