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	LMSP03019BQE
Common Name	SM(d17:2(4E,8E)/12:0(2OH[R]))
Systematic Name	N-(2R-hydroxytridecanoyl)-4E,8E-heptadecasphingadienine-1-phosphocholine
Synonyms	SM(d29:2h); SM(d17:2/12:0h)
Exact Mass	646.4686 (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	C34H67N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	IDCQYCQBJRILJT-SMWNYLJYSA-N
InChI	InChI=1S/C34H67N2O7P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-32(37)31(30-43-44(4 0,41)42-29-28-36(3,4)5)35-34(39)33(38)27-25-23-20-15-13-11-9-7-2/h18-19,24,26,31 -33,37-38H,6-17,20-23,25,27-30H2,1-5H3,(H-,35,39,40,41)/b19-18+,26-24+/t31-,32+, 33+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC([C@H](O)CCCCCCCCCC)=O)[C@]([H])(O)/C=C /CC/C=C/CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)