PhytoHub: Showing entry for catechol-2-glucuronide

catechol-2-glucuronide

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

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 Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,3.963526375);(44.99710422,2.746457861);(58.00492882,1.158286636);(59.01275342,8.518400172);(60.02057802,1.185801482);(87.00766752,1.056534498);(88.01549212,1.509157568);(89.02331672,3.231230106);(90.03114132,1.040793853);(108.020578,0.9020351195);(109.0284026,1.139196503);(110.0362272,2.994685835);(111.0440518,0.8640890704);(118.0260554,0.8171493677);(134.0209695,0.8411812126);(137.0233167,0.982801228);(138.0311413,0.8560650971);(151.0389659,2.044745359);(152.0467905,1.013395563);(166.0260554,0.8870871387);(168.0417046,1.34240595);(180.0417046,1.119854137);(196.0366187,0.9130940301);(197.0444433,0.8207832332);(211.0600925,1.017447466);(225.0393574,0.8784317172);(241.0706558,1.558085225);(255.0499207,0.9755506276);(256.0577453,0.9154681126);(268.0577453,2.714789832);(269.0655699,2.726340424)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,3.963526375);(44.99710422,2.746457861);(58.00492882,1.158286636);(59.01275342,8.518400172);(60.02057802,1.185801482);(87.00766752,1.056534498);(88.01549212,1.509157568);(89.02331672,3.231230106);(90.03114132,1.040793853);(108.020578,0.9020351195);(109.0284026,1.139196503);(110.0362272,2.994685835);(111.0440518,0.8640890704);(118.0260554,0.8171493677);(134.0209695,0.8411812126);(137.0233167,0.982801228);(138.0311413,0.8560650971);(151.0389659,2.044745359);(152.0467905,1.013395563);(166.0260554,0.8870871387);(168.0417046,1.34240595);(180.0417046,1.119854137);(196.0366187,0.9130940301);(197.0444433,0.8207832332);(211.0600925,1.017447466);(225.0393574,0.8784317172);(241.0706558,1.558085225);(255.0499207,0.9755506276);(256.0577453,0.9154681126);(268.0577453,2.714789832);(269.0655699,2.726340424)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(131.03498,8.06);(175.02481,20.2);(175.02481,20.2);(175.02481,20.2);(175.02481,20.2);(175.02481,20.2);(175.02481,20.2);(175.02481,20.2);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74);(285.06159,61.74)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(53.03967,6.05);(55.01894,2.3);(59.01385,2.81);(59.01385,2.81);(67.01894,3.42);(77.00329,2.51);(79.01894,3.14);(81.03459,8.98);(107.01385,2.3);(107.01385,2.3);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,21.65);(43.01894,4.9);(44.9982,4.01);(51.02402,5.92);(53.00329,3.31);(55.01894,4.99);(56.9982,6.36);(59.01385,31.85);(59.01385,31.85);(65.00329,18.25);(65.03967,10.98);(67.01894,32.01);(71.01385,3.87);(71.01385,3.87);(71.01385,3.87);(77.03967,4.68);(81.03459,5.21);(89.02442,8.18);(89.02442,8.18);(93.03459,33.11);(93.03459,33.11);(107.01385,3.25);(107.01385,3.25);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(133.01425,5.97);(133.01425,5.97);(227.05611,4.22);(227.05611,4.22);(243.05103,3.97);(257.06668,4.24);(257.06668,4.24);(257.06668,4.24)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(55.05423,11.47);(83.04914,34.55);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(131.03389,15.96);(159.0288,17.15);(159.0288,17.15);(159.0288,17.15);(159.0288,17.15);(177.03936,26.8);(177.03936,26.8);(177.03936,26.8);(177.03936,26.8);(177.03936,26.8);(177.03936,26.8);(177.03936,26.8);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(269.06558,19.51);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85);(287.07614,94.85)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.01784,6.88);(73.02841,7.44);(73.02841,7.44);(83.04914,43.84);(87.00767,5.46);(87.00767,5.46);(89.02332,9.09);(89.02332,9.09);(89.02332,9.09);(109.02841,5.73);(109.02841,5.73);(109.02841,5.73);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(129.01824,12.52);(129.01824,12.52);(131.03389,29.2);(133.04954,7.4);(157.01315,8.74);(157.01315,8.74);(157.01315,8.74);(159.0288,20.99);(159.0288,20.99);(159.0288,20.99);(159.0288,20.99);(161.04445,7.45);(161.04445,7.45);(161.04445,7.45);(161.04445,7.45);(175.02371,5.93);(175.02371,5.93);(175.02371,5.93);(175.02371,5.93);(175.02371,5.93);(175.02371,5.93);(177.03936,17.04);(177.03936,17.04);(177.03936,17.04);(177.03936,17.04);(177.03936,17.04);(177.03936,17.04);(177.03936,17.04);(193.03428,4.37);(193.03428,4.37);(201.07575,4.37);(201.07575,4.37);(211.0601,5.83);(213.07575,12.44);(241.07066,8.27);(241.07066,8.27);(241.07066,8.27);(241.07066,8.27);(241.07066,8.27);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(269.06558,28.42);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9);(287.07614,40.9)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,35.19);(51.02293,10.31);(55.05423,24.43);(59.01276,12.13);(59.01276,12.13);(61.02841,6.43);(61.02841,6.43);(65.03858,15.48);(67.05423,8.42);(73.02841,10.01);(73.02841,10.01);(79.05423,5.79);(89.02332,9.55);(89.02332,9.55);(89.02332,9.55);(95.04914,6.69);(95.04914,6.69);(95.04914,6.69);(95.04914,6.69);(95.04914,6.69);(101.02332,8.48);(101.02332,8.48);(101.02332,8.48);(103.03897,9.15);(103.03897,9.15);(103.03897,9.15);(109.02841,20.19);(109.02841,20.19);(109.02841,20.19);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(123.04406,29.39);(123.04406,29.39);(123.04406,29.39);(123.04406,29.39);(129.01824,21.63);(129.01824,21.63);(133.04954,10.58);(139.03897,8.68);(139.03897,8.68);(157.08592,6.64);(159.0288,5.76);(159.0288,5.76);(159.0288,5.76);(159.0288,5.76);(161.04445,18.7);(161.04445,18.7);(161.04445,18.7);(161.04445,18.7);(183.06519,11.45);(185.08084,7.93);(187.09649,8.9);(209.04445,9.26);(209.04445,9.26);(211.0601,7.92);(213.07575,20.08);(215.0914,8.67);(227.05501,6.04);(227.05501,6.04)

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-2-glucuronide	human	plasma	gut microbiota metabolite	5h-8h	Not Available	Not Available	C₁₂H₁₄O₈	286.068867411	Detailed Intervention Studies	Publications
	Coffee Chlorogenic acids		catechol-2-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-2-glucuronide