PhytoHub: Showing entry for 4′-methoxy-(−)-epicatechin-7-β-D-glucuronide

4′-methoxy-(−)-epicatechin-7-β-D-glucuronide

Identification

PhytoHub ID

PHUB002310

Name

4′-methoxy-(−)-epicatechin-7-β-D-glucuronide

Systematic Name

4′-methoxy-(−)-epicatechin-7-β-D-glucuronide

Synonyms

Not Available

CAS Number

Not Available

Average Mass

480.422

Monoisotopic Mass

480.126776213

Chemical Formula

C₂₂H₂₄O₁₂

IUPAC Name

Not Available

InChI Key

CJPIUMOCTBARLM-ZRRVXMDUSA-N

InChI Identifier

InChI=1S/C22H24O12/c1-31-14-3-2-8(4-12(14)24)19-13(25)7-10-11(23)5-9(6-15(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16+,17+,18-,19-,20+,22-/m1/s1

SMILES

[H][C@@]1(O)CC2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Flavan-3-ols (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	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	(29.00219012,2.859399885);(44.99710422,1.096991991);(58.00492882,1.045969469);(59.01275342,4.507483962);(60.02057802,1.069054471);(87.00766752,1.117784625);(88.01549212,1.362817018);(89.02331672,0.9642968079);(90.03114132,1.405239807);(136.0518764,0.7775365535);(137.059701,1.517069525);(177.0393574,1.812880381);(304.0941296,0.760316707);(315.086305,0.8196364027);(331.0812191,0.7810633854);(332.0890437,0.9803818761);(345.0968683,1.311521269);(346.1046929,1.042671587);(361.0917824,1.381163967);(362.099607,1.076101202);(374.099607,0.897884644);(375.1074316,1.405556501);(376.1152562,1.017954806);(391.1023457,1.518728022);(392.1101703,0.9751301365);(405.1179949,0.8161298215);(435.1285582,1.250335165);(449.1078231,0.9389035575);(450.1156477,1.12491878);(462.1156477,2.926794649);(463.1234723,2.761248237)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(129.01933,4.79);(131.03498,11.7);(131.03498,11.7);(133.05063,2.69);(157.01425,3.37);(157.01425,3.37);(157.01425,3.37);(159.0299,3.51);(159.0299,3.51);(159.0299,3.51);(159.0299,3.51);(175.02481,22.33);(175.02481,22.33);(175.02481,22.33);(175.02481,22.33);(175.02481,22.33);(175.02481,22.33);(175.02481,22.33);(175.02481,22.33);(175.02481,22.33);(175.02481,22.33);(177.04046,13.69);(177.04046,13.69);(177.04046,13.69);(177.04046,13.69);(177.04046,13.69);(177.04046,13.69);(177.04046,13.69);(301.07176,15.38);(301.07176,15.38);(301.07176,15.38);(301.07176,15.38);(301.07176,15.38);(301.07176,15.38);(301.07176,15.38);(301.07176,15.38);(303.08741,2.54);(303.08741,2.54);(303.08741,2.54);(303.08741,2.54);(303.08741,2.54);(303.08741,2.54);(375.10854,3.04);(375.10854,3.04);(391.10346,3.25);(391.10346,3.25);(391.10346,3.25);(461.10894,8.2);(461.10894,8.2);(461.10894,8.2);(461.10894,8.2);(461.10894,8.2);(461.10894,8.2);(461.10894,8.2);(461.10894,8.2);(461.10894,8.2);(461.10894,8.2);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0);(479.1195,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,100.0);(59.01385,100.0);(72.99312,49.6);(75.00877,52.05);(87.00877,20.45);(87.00877,20.45);(87.00877,20.45);(131.03498,22.3);(131.03498,22.3);(147.0299,34.25);(147.0299,34.25);(149.04555,18.33);(149.04555,18.33);(175.02481,31.91);(175.02481,31.91);(175.02481,31.91);(175.02481,31.91);(175.02481,31.91);(175.02481,31.91);(175.02481,31.91);(175.02481,31.91);(175.02481,31.91);(175.02481,31.91);(177.01933,43.22);(179.03498,36.7);(193.03538,24.35);(193.03538,24.35);(193.03538,24.35);(193.03538,24.35);(193.03538,24.35);(193.03538,24.35);(193.03538,24.35);(269.04555,47.46);(269.04555,47.46);(271.0612,90.11);(271.0612,90.11);(271.0612,90.11);(273.07685,28.66);(273.07685,28.66);(273.07685,28.66);(273.07685,28.66);(283.0612,17.94);(285.07685,66.5);(285.07685,66.5);(285.07685,66.5);(285.07685,66.5);(285.07685,66.5);(301.07176,64.25);(301.07176,64.25);(301.07176,64.25);(301.07176,64.25);(301.07176,64.25);(301.07176,64.25);(301.07176,64.25);(301.07176,64.25);(303.08741,89.04);(303.08741,89.04);(303.08741,89.04);(303.08741,89.04);(303.08741,89.04);(303.08741,89.04);(313.05651,98.23);(315.07216,21.74);(393.11911,20.05);(421.11402,20.21);(421.11402,20.21);(431.09837,22.23);(431.09837,22.23);(433.11402,24.8);(433.11402,24.8);(447.09329,34.05);(447.09329,34.05);(447.09329,34.05);(447.09329,34.05);(447.09329,34.05);(447.09329,34.05);(447.09329,34.05);(447.09329,34.05);(449.10894,33.32);(449.10894,33.32);(449.10894,33.32);(449.10894,33.32);(449.10894,33.32);(449.10894,33.32);(451.12459,21.09);(451.12459,21.09);(451.12459,21.09);(451.12459,21.09);(451.12459,21.09);(461.10894,52.09);(461.10894,52.09);(461.10894,52.09);(461.10894,52.09);(461.10894,52.09);(461.10894,52.09);(461.10894,52.09);(461.10894,52.09);(461.10894,52.09);(461.10894,52.09);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(477.10385,16.67);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62);(479.1195,58.62)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(59.01385,80.58);(59.01385,80.58);(71.01385,12.05);(71.01385,12.05);(72.99312,12.11);(95.05024,16.63);(107.01385,31.0);(131.03498,19.07);(131.03498,19.07);(133.01425,12.56);(137.02442,13.19);(163.02481,15.38);(177.01933,21.65);(179.03498,15.03);(229.05063,22.93);(269.08193,14.32);(269.08193,14.32);(271.0612,23.6);(271.0612,23.6);(271.0612,23.6);(285.04046,21.25);(285.07685,33.54);(285.07685,33.54);(285.07685,33.54);(285.07685,33.54);(285.07685,33.54);(287.05611,16.07);(299.04086,18.82);(299.04086,18.82);(299.07724,17.05);(301.07176,33.81);(301.07176,33.81);(301.07176,33.81);(301.07176,33.81);(301.07176,33.81);(301.07176,33.81);(301.07176,33.81);(301.07176,33.81);(303.08741,53.6);(303.08741,53.6);(303.08741,53.6);(303.08741,53.6);(303.08741,53.6);(303.08741,53.6);(313.05651,25.74);(377.05142,15.74);(381.08272,38.12);(407.09837,43.24);(407.09837,43.24);(407.09837,43.24);(407.09837,43.24);(407.09837,43.24);(423.09329,15.12);(437.10894,27.44);(437.10894,27.44);(437.10894,27.44);(449.10894,15.77);(449.10894,15.77);(449.10894,15.77);(449.10894,15.77);(449.10894,15.77);(449.10894,15.77);(461.10894,22.28);(461.10894,22.28);(461.10894,22.28);(461.10894,22.28);(461.10894,22.28);(461.10894,22.28);(461.10894,22.28);(461.10894,22.28);(461.10894,22.28);(461.10894,22.28);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0);(477.10385,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(287.0914,25.12);(287.0914,25.12);(287.0914,25.12);(303.08631,3.79);(303.08631,3.79);(303.08631,3.79);(303.08631,3.79);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(305.10196,23.53);(357.08162,4.46);(357.08162,4.46);(357.08162,4.46);(417.11801,2.86);(445.11292,3.81);(445.11292,3.81);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(463.12349,37.37);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0);(481.13405,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(89.02332,11.3);(89.02332,11.3);(89.02332,11.3);(119.03389,7.96);(119.03389,7.96);(119.03389,7.96);(131.03389,6.38);(135.0288,6.9);(137.05971,39.77);(137.05971,39.77);(137.05971,39.77);(137.05971,39.77);(139.03897,12.9);(139.07536,7.82);(139.07536,7.82);(159.0288,7.29);(159.0288,7.29);(159.0288,7.29);(159.0288,7.29);(161.04445,8.64);(161.04445,8.64);(161.04445,8.64);(161.04445,8.64);(161.04445,8.64);(177.03936,6.94);(177.03936,6.94);(177.03936,6.94);(177.03936,6.94);(177.03936,6.94);(177.03936,6.94);(177.03936,6.94);(177.03936,6.94);(179.03389,10.08);(181.04954,20.76);(181.04954,20.76);(195.04993,10.63);(195.04993,10.63);(195.04993,10.63);(195.04993,10.63);(195.04993,10.63);(195.04993,10.63);(287.0914,52.09);(287.0914,52.09);(287.0914,52.09);(303.08631,14.61);(303.08631,14.61);(303.08631,14.61);(303.08631,14.61);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(305.10196,100.0);(313.05541,10.08);(313.05541,10.08);(313.05541,10.08);(313.05541,10.08);(313.05541,10.08);(313.05541,10.08);(315.07106,17.44);(315.07106,17.44);(315.07106,17.44);(315.07106,17.44);(315.07106,17.44);(339.07106,14.41);(339.07106,14.41);(345.08162,10.78);(347.11253,9.66);(347.11253,9.66);(363.10744,12.33);(377.12309,8.69);(377.12309,8.69);(389.08671,9.56);(389.08671,9.56);(391.10236,15.42);(391.10236,15.42);(391.10236,15.42);(391.10236,15.42);(407.13366,6.59);(445.11292,15.64);(445.11292,15.64);(453.13914,9.02);(453.13914,9.02);(453.13914,9.02);(453.13914,9.02);(453.13914,9.02);(453.13914,9.02);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(463.12349,52.53);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37);(481.13405,49.37)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(45.03349,29.1);(61.02841,42.4);(61.02841,42.4);(89.02332,25.13);(89.02332,25.13);(89.02332,25.13);(91.03897,27.62);(91.03897,27.62);(91.03897,27.62);(103.03897,33.95);(103.03897,33.95);(103.03897,33.95);(119.03389,76.42);(119.03389,76.42);(119.03389,76.42);(123.04406,28.61);(123.04406,28.61);(123.04406,28.61);(123.04406,28.61);(123.04406,28.61);(123.04406,28.61);(129.01824,42.92);(133.04954,55.01);(135.0288,33.94);(137.05971,54.36);(137.05971,54.36);(137.05971,54.36);(137.05971,54.36);(161.04445,56.47);(161.04445,56.47);(161.04445,56.47);(161.04445,56.47);(161.04445,56.47);(163.07536,24.25);(181.04954,44.0);(181.04954,44.0);(287.0914,96.38);(287.0914,96.38);(287.0914,96.38);(289.10705,28.23);(289.10705,28.23);(289.10705,28.23);(289.10705,28.23);(297.07575,23.52);(303.08631,100.0);(303.08631,100.0);(303.08631,100.0);(303.08631,100.0);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(305.10196,74.47);(315.07106,34.74);(315.07106,34.74);(315.07106,34.74);(315.07106,34.74);(315.07106,34.74);(333.09688,81.24);(349.12818,64.66);(351.14383,24.36);(353.15948,24.36);(363.10744,29.94);(407.13366,35.04);(409.11292,26.67);(409.11292,26.67);(409.11292,26.67);(409.11292,26.67);(451.12349,25.5);(451.12349,25.5);(451.12349,25.5);(451.12349,25.5);(451.12349,25.5);(451.12349,25.5);(453.13914,28.65);(453.13914,28.65);(453.13914,28.65);(453.13914,28.65);(453.13914,28.65);(453.13914,28.65);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06);(481.13405,38.06)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
(-)-Epicatechin	Almond	Nuts	Publications	Show
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Blackberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Broad bean	Pulses and beans	Publications	Show
(-)-Epicatechin	Chocolate	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Cocoa	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa powder	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Common chokecherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Common walnut	Nuts	Publications	Show
(-)-Epicatechin	European cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	European plum	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Grape	Fruit, Berries	Publications	Show
(-)-Epicatechin	Green tea	Teas and herbal teas		Show
(-)-Epicatechin	Peach	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Pear	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Pomegranate	Fruit, Tropical fruits	Publications	Show
(-)-Epicatechin	Strawberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Sweet cherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Tea	Teas and herbal teas	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
	(-)-Epicatechin		4′-methoxy-(−)-epicatechin-7-β-D-glucuronide	human	plasma	host metabolism	1h-3h	20-50 nmol/L	Not Available	C₂₂H₂₄O₁₂	480.126776213	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 4′-methoxy-(−)-epicatechin-7-β-D-glucuronide

Identification

Structure for 4′-methoxy-(−)-epicatechin-7-β-D-glucuronide

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism