Showing metabocard for N-Acetyl-b-glucosaminylamine (BMDB0001104)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:41:08 UTC
Update Date2020-05-11 20:48:24 UTC
BMDB IDBMDB0001104
Secondary Accession Numbers
  • BMDB01104
Metabolite Identification
Common NameN-Acetyl-b-glucosaminylamine
DescriptionN-Acetyl-b-glucosaminylamine 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. N-Acetyl-b-glucosaminylamine exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on N-Acetyl-b-glucosaminylamine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-Acetyl-b-D-glucosaminylamineHMDB
N-Acetyl-beta-D-glucosaminylamineHMDB
N-Acetyl-beta-delta-glucosaminylamineHMDB
N-Acetyl-beta-glucosaminylamineHMDB
Chemical FormulaC8H16N2O5
Average Molecular Weight220.223
Monoisotopic Molecular Weight220.105921632
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional NameN-acetyl-β-D-glucosaminylamine
CAS Registry NumberNot Available
SMILES
CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=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
Chemical Taxonomy
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Prostate Tissue
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Prostate TissueExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001104
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022426
KNApSAcK IDNot Available
Chemspider ID388560
KEGG Compound IDC01239
BioCyc IDN-ACETYL-BETA-GLUCOSAMINYLAMINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6006
PubChem Compound439454
PDB IDNot Available
ChEBI ID15947
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available