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	LMSP05019GCG
Common Name	GalCer(t22:0/22:0)
Systematic Name	N-(docosanoyl)-1-β-galactosyl-4R-hydroxydocosasphinganine
Synonyms	-
Exact Mass	857.7320 (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	C50H99NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	FMWDOKYUOWOPDF-SPYBLDGNSA-N
InChI	InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-45 (54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-2 8-26-24-20-18-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,5 4)/t42-,43+,44+,46-,47-,48?,49?,50+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([ H])(O)[C@@H](CCCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)