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	LMSP03019A28
Common Name	SM(d16:0/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-hexadecasphinganine-1-phosphocholine
Synonyms	SM(d27:0h); SM(d16:0/11:0h)
Exact Mass	622.4686 (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	C32H67N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	MIDJBAVOCTZVHK-OJDZSJEKSA-N
InChI	InChI=1S/C32H67N2O7P/c1-6-8-10-12-14-15-16-17-19-20-22-24-30(35)29(28-41-42(38,3 9)40-27-26-34(3,4)5)33-32(37)31(36)25-23-21-18-13-11-9-7-2/h29-31,35-36H,6-28H2, 1-5H3,(H-,33,37,38,39)/t29-,30+,31+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])(O)CCCCC CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)