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	LMSP03019BS6
Common Name	SM(d18:0/10:0(2OH[R]))
Systematic Name	N-(2R-hydroxydecanoyl)-sphinganine-1-phosphocholine
Synonyms	SM(d28:0h); SM(d18:0/10:0h)
Exact Mass	636.4842 (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	C33H69N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	FSSAMKNSXXNXDI-DCMFLLSESA-N
InChI	InChI=1S/C33H69N2O7P/c1-6-8-10-12-14-15-16-17-18-19-20-22-23-25-31(36)30(29-42-4 3(39,40)41-28-27-35(3,4)5)34-33(38)32(37)26-24-21-13-11-9-7-2/h30-32,36-37H,6-29 H2,1-5H3,(H-,34,38,39,40)/t30-,31+,32+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC([C@H](O)CCCCCCCC)=O)[C@]([H])(O)CCCCCC CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)