Showing metabocard for Xanthurenate-8-O-beta-D-glucoside (BMDB0096023)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:56 UTC
Update Date2020-04-22 18:55:35 UTC
BMDB IDBMDB0096023
Secondary Accession Numbers
  • BMDB96023
Metabolite Identification
Common NameXanthurenate-8-O-beta-D-glucoside
DescriptionXanthurenate-8-O-beta-D-glucoside, also known as xanthurenic acid-8-O-b-D-glucoside, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Xanthurenate-8-O-beta-D-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Xanthurenate-8-O-b-D-glucosideGenerator
Xanthurenate-8-O-β-D-glucosideGenerator
Xanthurenic acid-8-O-b-D-glucosideGenerator
Xanthurenic acid-8-O-beta-D-glucosideGenerator
Xanthurenic acid-8-O-β-D-glucosideGenerator
4,8-Dihydroxy-8-O-beta-D-glucoside-quinaldic acid anionHMDB
4,8-Dihydroxy-8-O-beta-D-glucoside-quinoline-2-carboxylic acid anionHMDB
4,8-Dihydroxy-8-O-beta-delta-glucoside-quinaldic acid anionHMDB
4,8-Dihydroxy-8-O-beta-delta-glucoside-quinoline-2-carboxylic acid anionHMDB
4,8-Dihydroxyquinaldic acid 8-O-beta-D-glucosideHMDB
4,8-Dihydroxyquinaldic acid 8-O-beta-delta-glucosideHMDB
4,8-Dihydroxyquinoline-2-carboxylic acid 8-O-beta-D-glucosideHMDB
4,8-Dihydroxyquinoline-2-carboxylic acid 8-O-beta-delta-glucosideHMDB
Xan8GLCHMDB
Xanthurenic acid 8-O-beta-D-glucosideHMDB
Xanthurenic acid 8-O-beta-delta-glucosideHMDB
Xanthurenic acid 8-O-glucosideMeSH, HMDB
Cardinalic acidMeSH, HMDB
4-Hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylateGenerator
Chemical FormulaC16H17NO9
Average Molecular Weight367.3075
Monoisotopic Molecular Weight367.090331147
IUPAC Name4-hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylic acid
Traditional Name4-hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC2=C3N=C(C=C(O)C3=CC=C2)C(O)=O)[C@@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C16H17NO9/c18-5-10-12(20)13(21)14(22)16(26-10)25-9-3-1-2-6-8(19)4-7(15(23)24)17-11(6)9/h1-4,10,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t10-,12+,13+,14+,16-/m1/s1
InChI KeyMYFHOUJDPFBJLH-XGJKELJWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Quinoline-2-carboxylic acid
  • Hexose monosaccharide
  • Dihydroquinolone
  • O-glycosyl compound
  • Dihydroquinoline
  • Quinoline
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Azacycle
  • Polyol
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
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-0.41ALOGPS
logP-0.7ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)0.87ChemAxon
pKa (Strongest Basic)4.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area169.8 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.97 m³·mol⁻¹ChemAxon
Polarizability34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uds-5926000000-404b2e8d5851ea309efdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0006-7332039000-350d78b17196c6d21ed5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-0249000000-3063a43361b169d1e41aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1896000000-d0d6f5f037cf706f3de1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-114l-3940000000-01e636ec4d1c9981a108View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pvi-0259000000-8da58724f8100d50efd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-0971000000-bd91a20ae5011a44f09bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06tr-2930000000-d907e683d10b2b2f124fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0219000000-18106fd97aab020dc8c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-1339000000-5d4431e369fbcf176722View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r2-8950000000-8dbbaa9cf45b63a28a26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0v4i-0109000000-919c5c092ea5bb4ed547View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r00-2945000000-04f0431dc9dbf1f6e460View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-3920000000-43ce5a860e4fac9ebe25View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013118
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029293
KNApSAcK IDNot Available
Chemspider ID30776690
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481609
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available