Showing metabocard for Urolithin A (BMDB0096088)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:00 UTC
Update Date2020-04-22 18:55:59 UTC
BMDB IDBMDB0096088
Secondary Accession Numbers
  • BMDB96088
Metabolite Identification
Common NameUrolithin A
DescriptionUrolithin A belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review a significant number of articles have been published on Urolithin A.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,8-Dihydroxy-6H-dibenzo(b,D)pyran-6-oneHMDB
3,8-dihydroxy-6H-benzo[c]chromen-6-oneHMDB
3,8-dihydroxy-urolithinHMDB
Chemical FormulaC13H8O4
Average Molecular Weight228.2002
Monoisotopic Molecular Weight228.042258744
IUPAC Name3,8-dihydroxy-6H-benzo[c]chromen-6-one
Traditional Name3,8-dihydroxybenzo[c]chromen-6-one
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2
InChI Identifier
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H
InChI KeyRIUPLDUFZCXCHM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Isocoumarin
  • Benzopyran
  • 1-benzopyran
  • 2-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
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
logP2.16ALOGPS
logP2.32ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.21ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.9 m³·mol⁻¹ChemAxon
Polarizability22.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013695
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029999
KNApSAcK IDC00053884
Chemspider ID4589709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUrolithin A
METLIN IDNot Available
PubChem Compound5488186
PDB IDNot Available
ChEBI ID1280327
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available