Record Information
Version1.0
Creation date2015-05-07 20:50:12 UTC
Update date2019-11-26 03:22:04 UTC
Primary IDFDB031028
Secondary Accession Numbers
  • FDB022426
Chemical Information
FooDB NameN-acetyl-β-glucosaminylamine
DescriptionN-acetyl-β-glucosaminylamine is a member of the class of compounds known as hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. N-acetyl-β-glucosaminylamine is soluble (in water) and a very weakly acidic compound (based on its pKa). N-acetyl-β-glucosaminylamine can be found in a number of food items such as pepper (c. pubescens), celery leaves, carob, and wasabi, which makes N-acetyl-β-glucosaminylamine a potential biomarker for the consumption of these food products. N-acetyl-β-glucosaminylamine can be found primarily in prostate Tissue. Moreover, N-acetyl-β-glucosaminylamine is found to be associated with prostate cancer.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
N-Acetyl-b-D-glucosaminylamineHMDB
N-Acetyl-beta-D-glucosaminylamineHMDB
N-Acetyl-beta-delta-glucosaminylamineHMDB
N-Acetyl-beta-glucosaminylamineHMDB
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
Disposition

Biological location:

Source:

Process

Naturally occurring process:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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 IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference