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	LMSP03019CXR
Common Name	SM(d21:1(4E)/12:0)
Systematic Name	N-(dodecanoyl)-4E-heneicosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	688.5519 (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	C38H77N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	WTJVVRGIGAINNN-YPDYIYJKSA-N
InChI	InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-31-37(41)3 6(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-23-15-13-11-9-7-2/h29,31 ,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCC CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)