Record Information
Version1.0
Creation Date2020-05-06 19:44:16 UTC
Update Date2020-05-07 14:45:23 UTC
BMDB IDBMDB0109730
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlucosaminic acid
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
(3R,4S,5R)-3,4,5,6-Tetrahydroxy-D-norleucineChEBI
2-Amino-2-deoxy-D-gluconateChEBI
D-GlucosaminateChEBI
D-Glucosaminic acidChEBI
GlucosaminateChEBI
Glucosaminic acidGenerator
2-amino-2-Deoxygluconic acidMeSH
Glucosaminic acid, (D)-isomerMeSH
2-Amino-2-deoxy-D-gluconic acidGenerator
Chemical FormulaC6H13NO6
Average Molecular Weight195.1705
Monoisotopic Molecular Weight195.074287153
IUPAC Name(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
Traditional Name(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO
InChI Identifier
InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
InChI KeyUFYKDFXCZBTLOO-TXICZTDVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentD-alpha-amino acids
Alternative Parents
Substituents
  • D-alpha-amino acid
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Amino saccharide
  • Hydroxy acid
  • Fatty acyl
  • Fatty acid
  • Monosaccharide
  • 1,3-aminoalcohol
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Primary alcohol
  • Alcohol
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.2ALOGPS
logP-5.8ChemAxon
logS-0.12ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)8.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area144.24 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.93 m³·mol⁻¹ChemAxon
Polarizability17.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (6 TMS)splash10-014i-1971000000-4c7b13b18177452796c3View in MoNA
GC-MSGC-MS Spectrum - GC-MS (7 TMS)splash10-0gb9-0971000000-6ac782a9b0b1633e1fd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1900000000-0712ceb85fa55f01c894View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03mi-9200000000-300491806cc9334e9632View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-9100000000-629b5a6f7de414f97a8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f8c-5900000000-1bac32b787ded4112352View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0mbi-9400000000-3a8506f381b6b46f24a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-9f3481cdeedbc29dac93View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal
details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal
details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03752
BioCyc IDGLUCOSAMINATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73563
PDB IDNot Available
ChEBI ID17784
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available