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	LMSP05019GCY
Common Name	GalCer(t22:0/27:0)
Systematic Name	N-(heptacosanoyl)-1-β-galactosyl-4R-hydroxydocosasphinganine
Synonyms	-
Exact Mass	927.8102 (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	C55H109NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	MXWOFAINLZPIQU-XCGXAVDYSA-N
InChI	InChI=1S/C55H109NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-3 6-38-40-42-44-50(59)56-47(46-64-55-54(63)53(62)52(61)49(45-57)65-55)51(60)48(58) 43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h47-49,51-55,57-58,60-63H,3-46 H2,1-2H3,(H,56,59)/t47-,48+,49+,51-,52-,53?,54?,55+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[ C@]([H])(O)[C@@H](CCCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)