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	LMSP05019JRS
Common Name	GalCer(d14:0/10:0(2OH[R]))
Systematic Name	N-(2R-hydroxydecanoyl)-1-β-galactosyl-tetradecasphinganine
Synonyms	GalCer(d24:0h); GalCer(d14:0/10:0h)
Exact Mass	577.4190 (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	C30H59NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	AITGKJFLHNWHHV-VGVUIUTESA-N
InChI	InChI=1S/C30H59NO9/c1-3-5-7-9-11-12-13-15-16-18-23(33)22(31-29(38)24(34)19-17-14 -10-8-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h22-28,30,32-37H,3-21H2,1- 2H3,(H,31,38)/t22-,23+,24+,25+,26-,27?,28?,30+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCC)=O)[C@]([H])(O )CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)