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	LMSP03019AI0
Common Name	SM(d14:2(4E,6E)/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-4E,6E-tetradecasphingadienine-1-phosphocholine
Synonyms	SM(d25:2h); SM(d14:2/11:0h)
Exact Mass	590.4060 (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	C30H59N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	NYRDYGAADBKNMS-OZHKLLHVSA-N
InChI	InChI=1S/C30H59N2O7P/c1-6-8-10-12-14-15-17-18-20-22-28(33)27(26-39-40(36,37)38-2 5-24-32(3,4)5)31-30(35)29(34)23-21-19-16-13-11-9-7-2/h17-18,20,22,27-29,33-34H,6 -16,19,21,23-26H2,1-5H3,(H-,31,35,36,37)/b18-17+,22-20+/t27-,28+,29+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])(O)/C=C/ C=C/CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)