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Showing Compound N-Acetyl-beta-glucosaminylamine (FDB022426)

Record Information
Version1.0
Creation date2011-09-21 00:13:48 UTC
Update date2020-04-21 18:02:13 UTC
Primary IDFDB022426
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetyl-beta-glucosaminylamine
DescriptionN-Acetyl-b-glucosaminylamine is the product of a reaction catalyzed vy the enzyme N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase [EC 3.5.1.26, Aspartylglucosaminidase, AGA]. AGA is a key enzyme in the catabolism of N-linked oligosaccharides of glycoproteins. It cleaves the asparagine from the residual N-acetylglucosamines as one of the final steps in the lysosomal breakdown of glycoproteins. Aspartylglucosaminuria (AGU) is a lysosomal disease caused by deficiency of N-aspartyl-beta-glucosaminidase. AGU is the only known lysosomal storage disease caused by an amidase deficiency. (OMIM208400) [HMDB]
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-Acetyl-b-D-glucosaminylamineHMDB
N-Acetyl-beta-D-glucosaminylamineHMDB
N-Acetyl-beta-delta-glucosaminylamineHMDB
N-Acetyl-beta-glucosaminylamineHMDB
N-[2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamidehmdb
N-acetyl-b-D-glucosaminylaminehmdb
N-Acetyl-b-glucosaminylaminehmdb
N-acetyl-beta-D-glucosaminylaminehmdb
N-acetyl-beta-delta-glucosaminylaminehmdb
N-acetyl-beta-glucosaminylaminehmdb
N-Acetyl-β-D-glucosaminylamineGenerator
Predicted Properties
PropertyValueSource
Water Solubility224 g/LALOGPS
logP-2.5ALOGPS
logP-3.3ChemAxon
logS0.01ALOGPS
pKa (Strongest Acidic)12.51ChemAxon
pKa (Strongest Basic)6.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area125.04 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.68 m³·mol⁻¹ChemAxon
Polarizability21.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H16N2O5
IUPAC nameN-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
InChI IdentifierInChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1
InChI KeyMCGXOCXFFNKASF-FMDGEEDCSA-N
Isomeric SMILESCC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O
Average Molecular Weight220.223
Monoisotopic Molecular Weight220.105921632
Classification
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Oxane
  • Acetamide
  • Carboxamide group
  • Hemiaminal
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic nitrogen compound
  • Primary alcohol
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Acetyl-beta-glucosaminylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-5910000000-55cf8989a8ee5ad6a5bbSpectrum
Predicted GC-MSN-Acetyl-beta-glucosaminylamine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9888500000-904a7bbedb6489ee080fSpectrum
Predicted GC-MSN-Acetyl-beta-glucosaminylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d0e730f77ae8080578c12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-01rt-9300000000-8a73183aaa07207c40052021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03ea-7910000000-6fcdda01547209a571d82021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1490000000-4a95de73126d7e3510a32015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0it9-2930000000-88e82f811714931132182015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9200000000-095efea0d2143d57e3b92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4790000000-4d0ecd54901b2c8787442015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9820000000-6c949d2435789fb400572015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-9bb19f3ebf9bf6fd36f42015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-9000000000-1e1fdde7a42a30e29a9c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-9860000000-cfced9bd44ba942756d12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-3cabf052510d8612b4d42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0190000000-1438481eb27254d558fd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-5980000000-b2a1313fa91b35c0b5752021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-074i-9200000000-42dcf5c50cb2d7e239de2021-09-24View Spectrum
NMRNot Available
ChemSpider ID388560
ChEMBL IDNot Available
KEGG Compound IDC01239
Pubchem Compound ID439454
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01104
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginaseAGAP20933
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference