Identification

PhytoHub ID
PHUB002195
Name
catechol-2-glucuronide
Systematic Name
2-hydroxybenzene-1-glucuronide
Synonyms
  • 2-Hydroxybenzene glucuronide
  • Hydroxy-benzene-glucuronide
CAS Number
Not Available
Average Mass
286.236
Monoisotopic Mass
286.068867411
Chemical Formula
C12H14O8
IUPAC Name
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid
InChI Key
ICPYZFZFSLTYID-GOVZDWNOSA-N
InChI Identifier
InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
SMILES
[H][C@@]1(OC2=C(O)C=CC=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
136.68
Refractivity
62.031600000000005
Polarizability
26.03310150225554
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868279752692064
pKa (strongest acidic)
3.1547302284280687
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Miscellaneous phenolic acid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

Spectra from Phytohub

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

Inter-Individual Variations in Metabolism

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