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	LMSP03019ADA
Common Name	SM(d14:1(4E)/12:0(2OH[R]))
Systematic Name	N-(2R-hydroxytridecanoyl)-4E-tetradecasphingenine-1-phosphocholine
Synonyms	SM(d26:1h); SM(d14:1/12:0h)
Exact Mass	606.4373 (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	C31H63N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	ASCPSTOBOBRVSI-GFPODBNZSA-N
InChI	InChI=1S/C31H63N2O7P/c1-6-8-10-12-14-16-18-19-21-23-29(34)28(27-40-41(37,38)39-2 6-25-33(3,4)5)32-31(36)30(35)24-22-20-17-15-13-11-9-7-2/h21,23,28-30,34-35H,6-20 ,22,24-27H2,1-5H3,(H-,32,36,37,38)/b23-21+/t28-,29+,30+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC([C@H](O)CCCCCCCCCC)=O)[C@]([H])(O)/C=C /CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)