PhytoHub: Showing entry for catechol-glucuronide

catechol-glucuronide

Identification

PhytoHub ID

PHUB002195

Name

catechol-glucuronide

Systematic Name

Hydroxy-benzene-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

Similar Structures

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

External Links

No external links

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 Phytochemical	Family	Class	Sub-class
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0940000000-85a0e4f2c0a4f82e1e66	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-f6beb26a0414b6493deb	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9400000000-f0d11747f3429b729860	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ei-2960000000-f97001f82c63a1cfd943	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-2940000000-f155d3d940972dc4c49c	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-4910000000-176721d32737a24b32af	2021-09-25	View 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 Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Black tea Flavan-3-ols		catechol-glucuronide	human	plasma	gut microbiota metabolite	5h-8h	Not Available	Not Available	C₁₂H₁₄O₈	286.068867411	Detailed Intervention Studies	Publications
	Coffee Chlorogenic acids		catechol-glucuronide	human	plasma	host-gut microbiota co-metabolite	<1h	50-200 nmol/L	Not Available	C₁₂H₁₄O₈	286.068867411	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for catechol-glucuronide