PhytoHub: Showing entry for Hydroxytyrosol 4'-glucuronide

Hydroxytyrosol 4'-glucuronide

Identification

PhytoHub ID

PHUB002390

Name

Hydroxytyrosol 4'-glucuronide

Systematic Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

Synonyms

3-Hydroxy-4-(beta-D-glucopyranuronosyloxy)benzeneethanol

CAS Number

Not Available

Average Mass

330.289

Monoisotopic Mass

330.09508216

Chemical Formula

C₁₄H₁₈O₉

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

InChI Key

JMDNSUMWVYKARS-BYNIDDHOSA-N

InChI Identifier

InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

SMILES

[H][C@@]1(OC2=C(O)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.54e+01 g/l
LogS (ALOGPS): -1.33
LogP (ALOGPS): -0.79
Hydrogen Acceptors: 9
Hydrogen Donors: 6
Rotatable Bond Count: 5
Polar Surface Area: 156.90999999999997
Refractivity: 73.6025
Polarizability: 31.00057716865138
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -2.4133022772388113
pKa (strongest acidic): 3.0845301171753214
Number of Rings: 2
Rule of Five: No
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 102186808

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Hydroxytyrosol	Polyphenols	Miscellaneous polyphenols	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organooxygen compounds
Super-class: Organic oxygen compounds
Sub-class: Carbohydrates and carbohydrate conjugates
Direct Parent Name: Phenolic glycosides
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenoxy compounds", "Polyols", "Primary alcohols", "Pyrans", "Secondary alcohols", "Tyrosols and derivatives"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glucuronic acid or derivatives", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Pyran", "Secondary alcohol", "Tyrosol derivative"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,2.232248233);(44.99710422,2.694892124);(58.00492882,1.053198108);(59.01275342,6.354364564);(60.02057802,1.076557521);(87.00766752,0.9590120206);(88.01549212,1.372235374);(89.02331672,3.077573739);(90.03114132,1.543897285);(123.0440518,1.172657576);(151.0389659,1.518381765);(153.0546151,1.013679199);(154.0624397,1.504984658);(165.0546151,0.8862798205);(181.0495292,0.8645589383);(195.0651784,1.336374769);(196.073003,0.8908253552);(210.0522679,0.7868586663);(211.0600925,1.528297456);(212.0679171,1.190734079);(224.0679171,0.9933666041);(226.0835663,1.126199856);(240.0628312,0.809997297);(242.0784804,1.078642576);(255.086305,0.9026067658);(285.0968683,1.382344651);(299.0761332,3.26552101);(300.0839578,1.217785217);(301.0917824,0.8350977616);(312.0839578,2.882832973);(313.0917824,2.733759449)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,2.232248233);(44.99710422,2.694892124);(58.00492882,1.053198108);(59.01275342,6.354364564);(60.02057802,1.076557521);(87.00766752,0.9590120206);(88.01549212,1.372235374);(89.02331672,3.077573739);(90.03114132,1.543897285);(123.0440518,1.172657576);(151.0389659,1.518381765);(153.0546151,1.013679199);(154.0624397,1.504984658);(165.0546151,0.8862798205);(181.0495292,0.8645589383);(195.0651784,1.336374769);(196.073003,0.8908253552);(210.0522679,0.7868586663);(211.0600925,1.528297456);(212.0679171,1.190734079);(224.0679171,0.9933666041);(226.0835663,1.126199856);(240.0628312,0.809997297);(242.0784804,1.078642576);(255.086305,0.9026067658);(285.0968683,1.382344651);(299.0761332,3.26552101);(300.0839578,1.217785217);(301.0917824,0.8350977616);(312.0839578,2.882832973);(313.0917824,2.733759449)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(111.04406,5.59);(111.04406,5.59);(111.04406,5.59);(123.04406,7.25);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(139.07536,14.58);(139.07536,14.58);(139.07536,14.58);(139.07536,14.58);(139.07536,14.58);(139.07536,14.58);(139.07536,14.58);(139.07536,14.58);(155.07027,19.76);(155.07027,19.76);(155.07027,19.76);(155.07027,19.76);(155.07027,19.76);(155.07027,19.76);(155.07027,19.76);(299.07614,10.7);(299.07614,10.7);(299.07614,10.7);(299.07614,10.7);(299.07614,10.7);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(313.09179,52.84);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35);(331.10236,54.35)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(95.04914,6.97);(95.04914,6.97);(95.04914,6.97);(107.04914,9.47);(107.04914,9.47);(109.02841,22.13);(109.06479,6.03);(109.06479,6.03);(109.06479,6.03);(111.04406,38.98);(111.04406,38.98);(111.04406,38.98);(119.04914,6.94);(119.04914,6.94);(121.06479,4.41);(121.06479,4.41);(123.04406,6.41);(131.03389,9.29);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(139.07536,12.15);(139.07536,12.15);(139.07536,12.15);(139.07536,12.15);(139.07536,12.15);(139.07536,12.15);(139.07536,12.15);(139.07536,12.15);(155.07027,16.91);(155.07027,16.91);(155.07027,16.91);(155.07027,16.91);(155.07027,16.91);(155.07027,16.91);(155.07027,16.91);(167.07027,5.4);(167.07027,5.4);(167.07027,5.4);(177.03936,13.06);(177.03936,13.06);(177.03936,13.06);(177.03936,13.06);(177.03936,13.06);(177.03936,13.06);(177.03936,13.06);(179.05501,4.38);(179.05501,4.38);(179.05501,4.38);(179.05501,4.38);(179.05501,4.38);(195.04993,8.23);(195.04993,8.23);(195.04993,8.23);(197.08084,9.03);(197.08084,9.03);(213.07575,8.12);(241.07066,6.67);(241.07066,6.67);(241.07066,6.67);(253.07066,7.27);(253.07066,7.27);(257.10196,7.3);(283.08123,5.43);(285.06049,4.6);(285.06049,4.6);(285.06049,4.6);(287.07614,6.51);(287.07614,6.51);(287.07614,6.51);(295.08123,7.66);(299.07614,9.45);(299.07614,9.45);(299.07614,9.45);(299.07614,9.45);(299.07614,9.45);(301.09179,7.12);(301.09179,7.12);(301.09179,7.12);(301.09179,7.12);(303.10744,9.99);(303.10744,9.99);(303.10744,9.99);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(313.09179,34.95);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31);(331.10236,29.31)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(45.03349,6.7);(95.04914,23.81);(95.04914,23.81);(95.04914,23.81);(97.06479,5.4);(97.06479,5.4);(107.04914,100.0);(107.04914,100.0);(109.06479,57.5);(109.06479,57.5);(109.06479,57.5);(111.04406,3.04);(111.04406,3.04);(111.04406,3.04);(111.08044,2.86);(111.08044,2.86);(119.04914,22.52);(119.04914,22.52);(121.06479,37.59);(121.06479,37.59);(123.04406,5.88);(123.08044,5.16);(123.08044,5.16);(129.01824,8.87);(129.09101,2.84);(133.04954,3.24);(135.04406,3.15);(135.04406,3.15);(135.04406,3.15);(135.04406,3.15);(135.04406,3.15);(137.05971,19.01);(137.05971,19.01);(137.05971,19.01);(137.05971,19.01);(137.05971,19.01);(137.05971,19.01);(137.05971,19.01);(137.05971,19.01);(137.05971,19.01);(137.05971,19.01);(161.04445,4.42);(161.04445,4.42);(161.04445,4.42);(167.07027,3.68);(167.07027,3.68);(167.07027,3.68);(177.03936,5.41);(177.03936,5.41);(177.03936,5.41);(177.03936,5.41);(177.03936,5.41);(177.03936,5.41);(177.03936,5.41);(197.08084,5.57);(197.08084,5.57);(213.07575,4.97);(215.0914,4.72);(227.0914,4.04);(227.0914,4.04);(237.06049,3.75);(241.07066,2.88);(241.07066,2.88);(241.07066,2.88);(253.07066,4.47);(253.07066,4.47);(257.10196,3.0);(301.09179,2.9);(301.09179,2.9);(301.09179,2.9);(301.09179,2.9);(303.10744,5.55);(303.10744,5.55);(303.10744,5.55);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27);(331.10236,4.27)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.0295,6.79);(123.04515,14.72);(123.04515,14.72);(123.04515,14.72);(135.04515,5.11);(135.04515,5.11);(135.04515,5.11);(153.05572,4.01);(153.05572,4.01);(153.05572,4.01);(153.05572,4.01);(175.02481,7.24);(175.02481,7.24);(175.02481,7.24);(175.02481,7.24);(175.02481,7.24);(175.02481,7.24);(225.07685,3.9);(225.07685,3.9);(225.07685,3.9);(279.05103,2.9);(281.06668,7.64);(281.06668,7.64);(281.06668,7.64);(281.06668,7.64);(283.08233,3.18);(283.08233,3.18);(283.08233,3.18);(283.08233,3.18);(283.08233,3.18);(293.06668,3.92);(293.06668,3.92);(293.06668,3.92);(297.06159,3.56);(297.06159,3.56);(297.06159,3.56);(297.06159,3.56);(297.06159,3.56);(297.06159,3.56);(297.06159,3.56);(297.06159,3.56);(297.06159,3.56);(299.07724,18.7);(299.07724,18.7);(299.07724,18.7);(299.07724,18.7);(299.07724,18.7);(299.07724,18.7);(299.07724,18.7);(299.07724,18.7);(299.07724,18.7);(299.07724,18.7);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(311.07724,21.46);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0);(329.08781,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,35.93);(59.01385,35.93);(71.01385,13.69);(71.01385,13.69);(71.01385,13.69);(72.99312,21.31);(75.00877,20.23);(87.00877,10.31);(87.00877,10.31);(87.00877,10.31);(89.02442,15.47);(89.02442,15.47);(103.04007,7.62);(105.01933,7.01);(107.05024,11.7);(107.05024,11.7);(117.03459,10.07);(119.05024,17.47);(119.05024,17.47);(121.0295,41.0);(121.06589,10.53);(123.04515,15.54);(123.04515,15.54);(123.04515,15.54);(125.0608,7.23);(125.0608,7.23);(125.0608,7.23);(131.03498,6.76);(133.0295,8.78);(133.0295,8.78);(133.0295,8.78);(133.0295,8.78);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(137.0608,25.53);(137.0608,25.53);(137.0608,25.53);(147.0299,8.36);(147.0299,8.36);(153.05572,20.05);(153.05572,20.05);(153.05572,20.05);(153.05572,20.05);(175.02481,21.35);(175.02481,21.35);(175.02481,21.35);(175.02481,21.35);(175.02481,21.35);(175.02481,21.35);(177.04046,14.02);(177.04046,14.02);(177.04046,14.02);(177.04046,14.02);(177.04046,14.02);(177.04046,14.02);(179.03498,8.2);(267.08741,22.62);(269.06668,6.24);(269.06668,6.24);(269.06668,6.24);(269.06668,6.24);(269.06668,6.24);(281.06668,15.81);(281.06668,15.81);(281.06668,15.81);(281.06668,15.81);(299.07724,19.38);(299.07724,19.38);(299.07724,19.38);(299.07724,19.38);(299.07724,19.38);(299.07724,19.38);(299.07724,19.38);(299.07724,19.38);(299.07724,19.38);(299.07724,19.38);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(311.07724,43.03);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14);(329.08781,18.14)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,5.81);(43.01894,19.75);(59.01385,45.86);(59.01385,45.86);(72.99312,7.09);(75.00877,15.59);(87.00877,6.65);(87.00877,6.65);(87.00877,6.65);(89.02442,11.09);(89.02442,11.09);(107.05024,8.42);(107.05024,8.42);(119.05024,15.77);(119.05024,15.77);(121.0295,100.0);(123.04515,45.37);(123.04515,45.37);(123.04515,45.37);(125.0608,15.98);(125.0608,15.98);(125.0608,15.98);(127.07645,6.59);(127.07645,6.59);(130.9986,6.79);(133.0295,12.96);(133.0295,12.96);(133.0295,12.96);(133.0295,12.96);(135.04515,60.12);(135.04515,60.12);(135.04515,60.12);(137.0608,5.3);(137.0608,5.3);(137.0608,5.3);(149.0608,5.79);(153.05572,7.78);(153.05572,7.78);(153.05572,7.78);(153.05572,7.78);(165.05572,10.74);(165.05572,10.74);(165.05572,10.74);(165.05572,10.74);(179.07137,9.72);(191.01973,5.4);(191.01973,5.4);(191.01973,5.4);(191.01973,5.4);(193.05063,4.59);(193.05063,4.59);(211.0612,7.67);(211.0612,7.67);(211.0612,7.67);(231.05103,5.4);(257.06668,4.68);(271.08233,4.55);(271.08233,4.55);(271.08233,4.55);(287.07724,6.13);(287.07724,6.13);(297.06159,7.46);(297.06159,7.46);(297.06159,7.46);(297.06159,7.46);(297.06159,7.46);(297.06159,7.46);(297.06159,7.46);(297.06159,7.46);(297.06159,7.46);(301.09289,4.45);(301.09289,4.45);(301.09289,4.45);(301.09289,4.45)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Hydroxytyrosol	Olive, black	Fruit, Drupes	Publications	Show
	Hydroxytyrosol	Olive, green	Fruit, Drupes	Publications	Show

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
	Hydroxytyrosol		Hydroxytyrosol 4'-glucuronide	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₁₄H₁₈O₉	330.09508216	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Hydroxytyrosol 4'-glucuronide