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	LMSP05019FCF
Common Name	GalCer(t19:0/10:0)
Systematic Name	N-(decanoyl)-1-β-galactosyl-4R-hydroxynonadecasphinganine
Synonyms	-
Exact Mass	647.4972 (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	C35H69NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	QPJLZLWHQGEUMZ-NTTXUBBCSA-N
InChI	InChI=1S/C35H69NO9/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-28(38)31(40)27(36-30 (39)24-22-20-17-10-8-6-4-2)26-44-35-34(43)33(42)32(41)29(25-37)45-35/h27-29,31-3 5,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32-,33?,34?,35+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCC)=O)[C@]([H])(O)[C@@H] (CCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)