metabolite

Showing entry for Urolithin M6

Identification

PhytoHub ID
PHUB001927
Name
Urolithin M6
Systematic Name
3,8,9,10-tetrahydroxy-urolithin
Synonyms
  • 3,8,9,10-tetrahydroxy urolithin
  • 3,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one
CAS Number
1006683-97-1
Average Mass
260.201
Monoisotopic Mass
260.032087978
Chemical Formula
C13H8O6
IUPAC Name
3,8,9,10-tetrahydroxy-6H-benzo[c]chromen-6-one
InChI Key
LGXFTZDSEIQMMP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O6/c14-5-1-2-6-9(3-5)19-13(18)7-4-8(15)11(16)12(17)10(6)7/h1-4,14-17H
SMILES
OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1O)C(=O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.72e-01 g/l
LogS (ALOGPS)
-2.74
LogP (ALOGPS)
1.96
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
0
Polar Surface Area
107.22000000000001
Refractivity
64.86270000000002
Polarizability
24.00047733382285
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.73268664037721
pKa (strongest acidic)
7.027119663803604
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", "1-hydroxy-4-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", "1-hydroxy-4-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", "Phenol", "Polyol", "Pyran", "Pyranone"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-5dd89a19c3b2b894d8622018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0090000000-e98b65e8eee3e0b1e72e2018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g4r-0970000000-967b0b0e9ca3453e74912018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-55e5ab8893e9c6c6b7b32018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-2748991554fcf293b0442018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-0940000000-f44e863e729868fb58e92018-04-06View Spectrum

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Ellagic acid Urolithin M6humanurinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H8O6260.032087978 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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