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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:45:59 UTC
HMDB IDHMDB0000853
Secondary Accession Numbers
  • HMDB00853
Metabolite Identification
Common NameN-Acetyl-b-D-galactosamine
DescriptionN-Acetyl-b-D-galactosamine, also known as beta-galnac or β-galnac, belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. An N-acetyl-D-galactosamine having beta-configuration at the anomeric centre. N-Acetyl-b-D-galactosamine is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Acetyl-b-D-galactosamine exists in all living organisms, ranging from bacteria to humans. Outside of the human body, N-Acetyl-b-D-galactosamine has been detected, but not quantified in, several different foods, such as onion-family vegetables, purple mangosteens, savoy cabbages, common beets, and wax gourds. This could make N-acetyl-b-D-galactosamine a potential biomarker for the consumption of these foods.
Structure
Data?1582752160
Synonyms
ValueSource
2-Acetamido-2-deoxy-beta-D-galactopyranosideChEBI
beta-GalNAcChEBI
BGalNAcChEBI
2-Acetamido-2-deoxy-b-D-galactopyranosideGenerator
2-Acetamido-2-deoxy-β-D-galactopyranosideGenerator
b-GalNAcGenerator
Β-galnacGenerator
2-Deoxy-2-acetamido-b-D-galactopyranoseHMDB
2-Deoxy-2-acetamido-beta-D-galactopyranoseHMDB
2-Deoxy-2-acetamido-beta-delta-galactopyranoseHMDB
b-D-2-Acetamido-2-deoxy-galactopyranoseHMDB
b-N-Acetyl-D-galactosamineHMDB
b-N-AcetylgalactosamineHMDB
beta-D-2-Acetamido-2-deoxy-galactopyranoseHMDB
beta-delta-2-Acetamido-2-deoxy-galactopyranoseHMDB
beta-N-Acetyl-D-galactosamineHMDB
beta-N-Acetyl-delta-galactosamineHMDB
beta-N-AcetylgalactosamineHMDB
2 Acetamido 2 D galactopyranoseHMDB
2-Acetamido-2-deoxy-D-galactoseHMDB
2 Acetamido 2 deoxy D galactoseHMDB
2-Acetamido-2-D-galactopyranoseHMDB
AcetylgalactosamineHMDB
2 Acetamido 2 deoxygalactoseHMDB
N-Acetyl-D-galactosamineHMDB
2-Acetamido-2-deoxygalactoseHMDB
N Acetyl D galactosamineHMDB
N-Acetyl-β-D-galactosamineHMDB
N-Acetyl-b-D-galactosamineGenerator
Chemical FormulaC8H15NO6
Average Molecular Weight221.2078
Monoisotopic Molecular Weight221.089937217
IUPAC NameN-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional NameN-acetyl-β-D-galactosamine
CAS Registry Number14131-60-3
SMILES
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
InChI KeyOVRNDRQMDRJTHS-JAJWTYFOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acyl-alpha-hexosamines
Alternative Parents
Substituents
  • N-acyl-alpha-hexosamine
  • Hexose monosaccharide
  • Monosaccharide
  • Oxane
  • Hemiacetal
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Alcohol
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary alcohol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility254 g/LALOGPS
logP10(-2.6) g/LALOGPS
logP10(-3.2) g/LChemAxon
logS10(0.06) g/LALOGPS
pKa (Strongest Acidic)11.6ChemAxon
pKa (Strongest Basic)-0.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.25 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.02 m³·mol⁻¹ChemAxon
Polarizability21.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.00631661259
DarkChem[M-H]-143.32331661259
AllCCS[M+H]+149.73532859911
AllCCS[M-H]-145.93132859911
DeepCCS[M+H]+151.20930932474
DeepCCS[M-H]-148.81430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl-b-D-galactosamineCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O3657.7Standard polar33892256
N-Acetyl-b-D-galactosamineCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O2082.8Standard non polar33892256
N-Acetyl-b-D-galactosamineCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O2104.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl-b-D-galactosamine,1TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O1894.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,1TMS,isomer #2CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O1900.1Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,1TMS,isomer #3CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O1898.0Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,1TMS,isomer #4CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C1908.2Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,1TMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)[Si](C)(C)C1835.0Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O1915.8Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #10CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C1897.1Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #2CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O1930.3Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #3CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C1938.6Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O)[Si](C)(C)C1890.6Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #5CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O1939.6Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #6CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C1939.6Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #7CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O)[Si](C)(C)C1911.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #8CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1933.2Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TMS,isomer #9CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C1895.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O2003.5Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #10CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C1967.8Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #2CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C2011.5Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O)[Si](C)(C)C1939.5Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #4CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2016.7Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #5CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C1961.8Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #6CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C1981.0Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #7CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2006.4Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #8CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C1967.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TMS,isomer #9CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C1970.5Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2036.2Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TMS,isomer #2CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C2024.8Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2040.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2039.6Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2031.3Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,5TMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2092.3Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,5TMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2154.1Standard non polar33892256
N-Acetyl-b-D-galactosamine,5TMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C2100.6Standard polar33892256
N-Acetyl-b-D-galactosamine,1TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O2151.2Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,1TBDMS,isomer #2CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O2148.3Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,1TBDMS,isomer #3CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2164.7Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,1TBDMS,isomer #4CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2166.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,1TBDMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C2109.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O2423.5Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #10CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2384.2Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #2CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2439.8Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #3CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2433.2Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C2371.0Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #5CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2427.0Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #6CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2436.0Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #7CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C2406.0Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #8CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2423.5Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,2TBDMS,isomer #9CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C2389.3Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2686.1Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #10CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2624.3Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #2CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2664.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C2622.2Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #4CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2659.1Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #5CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C2629.1Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #6CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2628.6Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #7CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2682.8Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #8CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C2658.8Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,3TBDMS,isomer #9CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2650.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TBDMS,isomer #1CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2872.7Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TBDMS,isomer #2CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C2860.6Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TBDMS,isomer #3CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2859.4Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TBDMS,isomer #4CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2849.9Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,4TBDMS,isomer #5CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2868.3Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,5TBDMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3101.4Semi standard non polar33892256
N-Acetyl-b-D-galactosamine,5TBDMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3050.3Standard non polar33892256
N-Acetyl-b-D-galactosamine,5TBDMS,isomer #1CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2705.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-6920000000-c07df80c6fb758af9cd22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (4 TMS) - 70eV, Positivesplash10-0007-3331900000-c6fab10d67507eecce652017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-b-D-galactosamine GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 10V, Positive-QTOFsplash10-00di-1490000000-40dfe33adabe6ad7a7a82015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 20V, Positive-QTOFsplash10-0il0-2940000000-880c7b1fb58ed63f0ee22015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 40V, Positive-QTOFsplash10-01ox-9400000000-e1f07558d7921e9f24e12015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 10V, Negative-QTOFsplash10-05g0-8920000000-d504941e0508d1593f332015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 20V, Negative-QTOFsplash10-0pb9-9820000000-753556be259b7e745ba72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 40V, Negative-QTOFsplash10-0a4i-9100000000-bad102d081eb3bbc006b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 10V, Positive-QTOFsplash10-0udi-0390000000-3820a7eec5a8c72f49d92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 20V, Positive-QTOFsplash10-0h90-9740000000-db880363194a3979c6372021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 40V, Positive-QTOFsplash10-0229-9200000000-cdcf015aa799dc7d6d8b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 10V, Negative-QTOFsplash10-0a4i-9500000000-2c2b09cb6bfb290390852021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 20V, Negative-QTOFsplash10-0abc-9540000000-a1f7d557237a521d306a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-b-D-galactosamine 40V, Negative-QTOFsplash10-0a4i-9000000000-18eabe9e3d36578883602021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031024
KNApSAcK IDNot Available
Chemspider ID389452
KEGG Compound IDC05021
BioCyc IDCPD-12557
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5816
PubChem Compound440552
PDB IDNot Available
ChEBI ID28497
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceChaplin, David; Crout, David H. G.; Bornemann, Stephen; Hutchinson, David W.; Khan, Riaz. Conversion of 2-acetamido-2-deoxy-b-D-glucopyranose (N-acetylglucosamine) into 2-acetamido-2-deoxy-b-D-galactopyranose (N-acetylgalactosamine using a biotransformation to generate a selectively deprotected substrate for SN2 inversion. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) (1992), (2), 235-7.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
  2. Barbas C, Garcia A, de Miguel L, Simo C: Evaluation of filter paper collection of urine samples for detection and measurement of organic acidurias by capillary electrophoresis. J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Nov 15;780(1):73-82. [PubMed:12383482 ]
  3. Garcia A, Barbas C, Aguilar R, Castro M: Capillary electrophoresis for rapid profiling of organic acidurias. Clin Chem. 1998 Sep;44(9):1905-11. [PubMed:9732975 ]
  4. Gheri G, Bryk SG, Taddei G, Moncini D, Noci I: Sugar residues content and distribution in atrophic and hyperplastic postmenopausal human endometrium: lectin histochemistry. Histol Histopathol. 1996 Oct;11(4):861-7. [PubMed:8930627 ]
  5. Sediva A, Stejskal J, Bartunkova J, Smetana K Jr, Gabius HJ: Detection of alpha(beta)-N-acetyl-D-galactosamine-binding sites in kidney--relation to Henoch-Schonlein-associated IgA nephropathy. Folia Biol (Praha). 1999;45(4):147-50. [PubMed:10732728 ]

Enzymes

General function:
Involved in catalytic activity
Specific function:
Removes terminal alpha-N-acetylgalactosamine residues from glycolipids and glycopeptides. Required for the breakdown of glycolipids.
Gene Name:
NAGA
Uniprot ID:
P17050
Molecular weight:
Not Available
Reactions
Water + IV3GalNAca-Gb4Cer → N-Acetyl-b-D-galactosamine + Globosidedetails
General function:
Involved in beta-N-acetylhexosaminidase activity
Specific function:
Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues.
Gene Name:
HEXB
Uniprot ID:
P07686
Molecular weight:
Not Available
Reactions
+ Water → + N-Acetyl-b-D-galactosaminedetails
General function:
Involved in beta-N-acetylhexosaminidase activity
Specific function:
Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues. The form B is active against certain oligosaccharides. The form S has no measurable activity.
Gene Name:
HEXA
Uniprot ID:
P06865
Molecular weight:
Not Available
Reactions
+ Water → + N-Acetyl-b-D-galactosaminedetails
General function:
Involved in galactokinase activity
Specific function:
Acts on GalNAc. Also acts as a galactokinase when galactose is present at high concentrations. May be involved in a salvage pathway for the reutilization of free GalNAc derived from the degradation of complex carbohydrates.
Gene Name:
GALK2
Uniprot ID:
Q01415
Molecular weight:
49234.57
Reactions
Adenosine triphosphate + N-Acetyl-b-D-galactosamine → ADP + N-acetyl-alpha-D-galactosamine 1-phosphatedetails