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	LMSP05019FOC
Common Name	GalCer(t20:0/18:0)
Systematic Name	N-(octadecanoyl)-1-β-galactosyl-4R-hydroxyeicosasphinganine
Synonyms	-
Exact Mass	773.6381 (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	C44H87NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	KIYNBPAUTJHRQE-QCJPZIEQSA-N
InChI	InChI=1S/C44H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(48)45-36(35 -53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-20-18-16-1 4-12-10-8-6-4-2/h36-38,40-44,46-47,49-52H,3-35H2,1-2H3,(H,45,48)/t36-,37+,38+,40 -,41-,42?,43?,44+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])( O)[C@@H](CCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)