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	LMSP05019ENG
Common Name	GalCer(t17:0/18:0)
Systematic Name	N-(octadecanoyl)-1-β-galactosyl-4R-hydroxyheptadecasphinganine
Synonyms	-
Exact Mass	731.5911 (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	C41H81NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	LGNMEGRPVJAHPC-CQTYYMFQSA-N
InChI	InChI=1S/C41H81NO9/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(45)42-33(32 -50-41-40(49)39(48)38(47)35(31-43)51-41)37(46)34(44)29-27-25-23-21-19-14-12-10-8 -6-4-2/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/t33-,34+,35+,37-,38-,39? ,40?,41+/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](CCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)