metabolite

Showing entry for Urolithin C

Identification

PhytoHub ID
PHUB001396
Name
Urolithin C
Systematic Name
Not Available
Synonyms
  • 3,8,9-trihydroxy-6H-benzo[c]chromen-6-one
  • 3,8,9-trihydroxy-urolithin
  • hydroxyurolithin A
  • trihydroxy-dibenzopyran-6-one
  • trihydroxyurolithin
CAS Number
165393-06-6
Average Mass
244.202
Monoisotopic Mass
244.037173358
Chemical Formula
C13H8O5
IUPAC Name
3,8,9-trihydroxy-6H-benzo[c]chromen-6-one
InChI Key
HHXMEXZVPJFAIJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O5/c14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h1-5,14-16H
SMILES
OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1)C(=O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.89e-01 g/l
LogS (ALOGPS)
-2.80
LogP (ALOGPS)
2.26
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
0
Polar Surface Area
86.99000000000001
Refractivity
62.881800000000005
Polarizability
23.211163805124166
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.417792450207521
pKa (strongest acidic)
7.271662662636823
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Ellagitannin metabolites
Sub-class
Urolithins (and ellagic acid metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "2-benzopyrans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "2-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Isocoumarin", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Polyol", "Pyran", "Pyranone"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0i03-0290000000-049d87f702ddc51f027f2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00ds-3009400000-046d41b43ff0f1903b0b2017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-0246cd4c7b3450303a272017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-e572d704e2966dad84552017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-1490000000-b72d0c5bd8e416f8719e2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-b89cf854b2eecb6847132017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0290000000-32ccba612591f69deb1f2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0930000000-337e57dd699433d0920f2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-375ead9ffd42ab31b4052021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-375ead9ffd42ab31b4052021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1070-0950000000-eb8f61c7ccd3effcfa6b2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-9b916dc13378b55526632021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-8a1163ae126b7105ee1e2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03kc-0980000000-9ddc696bbfa9a41e5eaa2021-09-25View Spectrum

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Ellagic acid Urolithin Chumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H8O5244.037173358 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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