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	LMSP05019DHS
Common Name	GalCer(t14:0/16:0)
Systematic Name	N-(hexadecanoyl)-1-β-galactosyl-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	661.5129 (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	C36H71NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	JICKIKZDWNFTDW-WQQYFHCHSA-N
InChI	InChI=1S/C36H71NO9/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-31(40)37-28(27-45-36 -35(44)34(43)33(42)30(26-38)46-36)32(41)29(39)24-22-20-18-12-10-8-6-4-2/h28-30,3 2-36,38-39,41-44H,3-27H2,1-2H3,(H,37,40)/t28-,29+,30+,32-,33-,34?,35?,36+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O) [C@@H](CCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)