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	LMSP05019JSE
Common Name	GalCer(d14:1(4E)/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-1-β-galactosyl-4E-tetradecasphingenine
Synonyms	GalCer(d25:1h); GalCer(d14:1/11:0h)
Exact Mass	589.4190 (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	C31H59NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	KOJNAPFPMLDTDL-DYHCRQJXSA-N
InChI	InChI=1S/C31H59NO9/c1-3-5-7-9-11-12-14-15-17-19-24(34)23(22-40-31-29(38)28(37)27 (36)26(21-33)41-31)32-30(39)25(35)20-18-16-13-10-8-6-4-2/h17,19,23-29,31,33-38H, 3-16,18,20-22H2,1-2H3,(H,32,39)/b19-17+/t23-,24+,25+,26+,27-,28?,29?,31+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])( O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)