Showing metabocard for Urolithin A-3-O-glucuronide (BMDB0096119)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:30 UTC
Update Date2020-05-11 20:27:29 UTC
BMDB IDBMDB0096119
Secondary Accession Numbers
  • BMDB96119
Metabolite Identification
Common NameUrolithin A-3-O-glucuronide
DescriptionUrolithin A-3-O-glucuronide 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 Urolithin A-3-O-glucuronide.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Urolithin a-O-glucuronideHMDB
3,4,5-Trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylateHMDB
3,4,5-trihydroxy-6-(8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl)oxyoxane-2-carboxylic acidHMDB
8-hydroxy-urolithin-3-glucuronideHMDB
Chemical FormulaC19H16O10
Average Molecular Weight404.3243
Monoisotopic Molecular Weight404.074346732
IUPAC Name3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-({8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1C(O)C(OC2=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O
InChI Identifier
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)
InChI KeyKXBXNRJGUDTJQS-UHFFFAOYSA-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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Coumarin
  • Isocoumarin
  • O-glycosyl compound
  • 2-benzopyran
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Beta-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactone
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Acetal
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • 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
logP0.56ALOGPS
logP0.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.91 m³·mol⁻¹ChemAxon
Polarizability37.93 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-052r-9155000000-598e0c713cafbb06b350View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-004i-2232019000-148f54f6ef54ab06fdf7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0195400000-9609e701ba0d49666c59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0291000000-afe49966f80c82e56fbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004s-2980000000-216e1a3201783157dd0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zi0-1387900000-3804875d0a96c771fa68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1293000000-cccc293023dec4a4fa3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-3960000000-18d867bb8977c53ee051View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fbi-0198700000-f2a81106e4b537c122fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-5095100000-669b69e3808b7467bebaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-1790000000-0970009cb06f38f6c8f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0133900000-2cb97a82eec1c337a250View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-530305b69ade3023b81dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-2292000000-5f28c93e7c21c805e19fView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0029222
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031407
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124202090
PDB IDNot Available
ChEBI ID89099
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available