precursor metabolite

Showing entry for Catechol

Identification

PhytoHub ID
PHUB000583
Name
Catechol
Systematic Name
1,2-dihydroxybenzene
Synonyms
  • 1,2-Dihydroxybenzene
  • benzene-1,2-diol
  • brenzcatechin
  • Hydroxyphenol
  • Pyrocatechol
CAS Number
120-80-9
Average Mass
110.112
Monoisotopic Mass
110.036779433
Chemical Formula
C6H6O2
IUPAC Name
benzene-1,2-diol
InChI Key
YCIMNLLNPGFGHC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
SMILES
OC1=C(O)C=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.50e+01 g/l
LogS (ALOGPS)
-0.17
LogP (ALOGPS)
0.74
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
40.46
Refractivity
30.019799999999996
Polarizability
10.692331813285529
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.287220763519361
pKa (strongest acidic)
9.342309260967141
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Miscellaneous polyphenol metabolites
Metabolite Sub-class
Miscellaneous polyphenol metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Green tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Catechols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
["a catechol", "catechols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)Not AvailablePositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=VARIAN MAT-44positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=UnknownpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80ApositiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent TechnologiespositiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=CC=C1O[Si](C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=CC=C1O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)PositiveNot AvailableView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive10VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive25VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive40VView Spectrum
LC-MS/MSEI-B (VARIAN MAT-44)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (Unknown)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI M-80)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)Not AvailableNegativeVView Spectrum
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)Not AvailableNegative30VView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=UPLC Q-Tof Premier, WatersnegativeVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=UPLC Q-Tof Premier, WatersnegativeVView Spectrum
LC-MS/MSNot Availableinstrument=Q-Exactive PlusnegativeVView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative30VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative40VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeic acid CatecholhumanNot Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC6H6O2110.036779433 Publications
Black tea Flavan-3-ols Catecholhumanurinegut microbiota metaboliteNot AvailableNot Available<1%C6H6O2110.036779433 Detailed Intervention Studies Publications
Green tea Flavan-3-ols Catecholhumanurinegut microbiota metaboliteNot AvailableNot Available<1%C6H6O2110.036779433 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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