metabolite

Showing entry for Pyrogallol 2-O-glucuronide

Identification

PhytoHub ID
PHUB002192
Name
Pyrogallol 2-O-glucuronide
Systematic Name
Benzene-1,3-diol-2-glucuronide
Synonyms
  • Benzene-1,3-diol-2-glucuronide
  • Pyrogallol 2-glucuronide
CAS Number
Not Available
Average Mass
302.235
Monoisotopic Mass
302.063782031
Chemical Formula
C12H14O9
IUPAC Name
Not Available
InChI Key
SOHXEAWMMVSJFL-COGRHJPHSA-N
InChI Identifier
InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1
SMILES
[H][C@@]1(OC2=C(O)C=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-0953000000-f753532b483b88fb77032017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-b35eae5d65707692eb252017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-9700000000-ce1a42e7b214a4adc0342017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-1957000000-215486f29e2f14a4d42d2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3920000000-2e4c19a552db215bbaa22017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-7900000000-be32cededda271fc0e322017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ke9-0902000000-90832c72476c9a8512982021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0910000000-287854a1c04dbf61f7cd2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-5910000000-68497ffb90bc4ded5e7c2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-0379000000-31a6d88a4f33b906f01f2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ae9-4920000000-bab275ec03b6929f06822021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9200000000-60b8ec5ea3c1a1fb20a62021-10-12View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Black tea Flavan-3-ols Pyrogallol 2-O-glucuronidehumanplasma, urinegut microbiota metabolite5h-8h<20 nmol/L<1%C12H14O9302.063782031 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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