metabolite

Showing entry for Urolithin B

Identification

PhytoHub ID
PHUB001394
Name
Urolithin B
Systematic Name
3-hydroxy-urolithin
Synonyms
  • 3-hydroxy-6H-benzo[c]chromen-6-one
  • 3-hydroxy-urolithin
  • monohydroxy-dibenzopyran-6-one
CAS Number
1139-83-9
Average Mass
212.204
Monoisotopic Mass
212.047344118
Chemical Formula
C13H8O3
IUPAC Name
3-hydroxy-6H-benzo[c]chromen-6-one
InChI Key
WXUQMTRHPNOXBV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H
SMILES
OC1=CC2=C(C=C1)C1=C(C=CC=C1)C(=O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.45e-01 g/l
LogS (ALOGPS)
-3.17
LogP (ALOGPS)
2.65
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
46.53
Refractivity
58.920000000000016
Polarizability
21.210096579357092
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.050380245017417
pKa (strongest acidic)
7.67363835878753
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", "Organooxygen compounds", "Oxacyclic compounds", "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", "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, Positivesplash10-03di-1970000000-fd0fa569b607450a10402017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-4290000000-f746cc9bb48d4029b3072017-10-06View 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, Positivesplash10-03di-0090000000-546510672963f873f32b2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0190000000-171e9d9553181a07d7442015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-2910000000-741662b9391006b4a8af2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-7bf375ca0199318e1ed72015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0390000000-00a3ce15bb3eb85599112015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0910000000-f4f5c2c7d56cb15faa552015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-fa5c46c2572ef8a7bf102021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-fa5c46c2572ef8a7bf102021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-0900000000-3ce29982bbde6664bd6c2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-7d2e191c18d3f0b0ca512021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-7d2e191c18d3f0b0ca512021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0190000000-62cb0bc11bbf77eca97b2021-09-22View Spectrum

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Ellagic acid Urolithin Bhumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H8O3212.047344118 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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