RefMet Compound Details

MW structure37422 (View MW Metabolite Database details)
RefMet nameN-Acetylgalactosamine 4-sulfate
Alternative nameN-Acetyl-D-galactosamine 4-sulphate
Systematic name[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
SMILESCC(=O)N[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O)OS(=O)(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass301.046756 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC8H15NO9SView other entries in RefMet with this formula
InChIInChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/
m1/s1
InChIKeyWHCJUIFHMJFEFZ-UIAUGNHASA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassCarbohydrates
Main ClassMonosaccharides
Sub ClassAmino sugars
Pubchem CID446101
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo