PhytoHub: Showing entry for 3'-Methoxy-(+)-catechin

3'-Methoxy-(+)-catechin

Identification

PhytoHub ID

PHUB002215

Name

3'-Methoxy-(+)-catechin

Systematic Name

3'-Methoxy-(+)-catechin

Synonyms

Not Available

CAS Number

Not Available

Average Mass

304.298

Monoisotopic Mass

304.094688235

Chemical Formula

C₁₆H₁₆O₆

IUPAC Name

Not Available

InChI Key

NJHJXXLBWQXMRO-XJKSGUPXSA-N

InChI Identifier

InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1

SMILES

COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 6
Hydrogen Donors: 4
Rotatable Bond Count: 2
Polar Surface Area: 99.38000000000001
Refractivity: 78.482
Polarizability: 30.62394172675843
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): -3.2899991857638278
pKa (strongest acidic): 9.307243628972145
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
(+)-Catechin	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
(+)-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	Positive	Not Available	View Spectrum	(121.0284026,1.742208056);(122.0362272,2.995738008);(123.0440518,2.487294968);(124.0518764,2.51598495);(125.059701,1.087881302);(126.0675256,1.112054463);(135.0440518,3.263697461);(136.0518764,3.506094553);(137.0233167,0.9159448548);(137.059701,2.430563494);(138.0311413,3.391282727);(148.0154921,0.7942434228);(149.0233167,0.8468744395);(150.0311413,1.253747657);(151.0389659,2.103040953);(152.0467905,2.058668026);(258.0522679,1.802229528);(259.0600925,1.007914782);(260.0679171,2.262561959);(261.0757417,1.133359081);(262.0835663,1.143325773);(272.0679171,1.412155768);(273.0757417,1.763998651);(274.0835663,3.260545899);(275.0913909,1.910286722);(276.0992155,1.691564635);(286.0835663,3.597742346);(287.0913909,2.875976451);(288.0628312,0.8792875854);(289.0706558,1.482432869);(304.0941296,1.880540502)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.477639598);(74.05462442,0.942775302);(75.02606472,3.229897216);(88.03388932,0.6212436099);(113.0417139,4.264357312);(129.0730123,9.218539657);(130.0748214,1.107358454);(195.0835756,0.6607676407);(208.0914002,0.7328988312);(282.1101889,1.136115362);(368.1653619,0.6422213);(476.1864885,1.016296855);(478.2021377,0.709544951);(490.2021377,1.310303826);(491.2099623,0.8160896297);(502.2021377,0.8197857287);(503.2099623,1.066168783);(518.1970518,0.762472778);(519.2048764,3.118546659);(520.2069671,1.371696075);(520.212701,3.102415263);(521.2055171,0.6374370424);(521.2147931,1.365066095);(521.2205256,1.510878774);(522.2133442,0.6343444744);(522.2226192,0.6650149721);(576.2209264,1.152577125);(577.228751,12.68923415);(578.2306555,6.519389942);(579.2292048,3.449610499);(580.229837,1.114606938)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(121.0284058,7.007485324);(123.0440559,6.234401627);(137.0233204,4.801548419);(139.0389705,13.58761937);(153.0546206,2.328493735);(287.0914,9.514385489);(305.1019647,37.74094567)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(121.0284058,5.658143236);(123.0440559,5.61560478);(125.0597059,2.155070683);(127.075356,0.8500930606);(135.0440559,2.392088808);(137.0233204,7.75335058);(137.0597059,1.987091698);(139.0389705,28.39795569);(143.0702706,1.048393121);(145.0859207,1.336768385);(151.0389705,2.295489203);(153.0546206,4.298718288);(169.0495352,1.00847941);(261.0757499,1.065819901);(273.0757499,1.118193722);(275.0914,2.042720744);(277.1070501,1.766355864);(287.0914,3.445261122);(305.1019647,5.8005653)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(49.00727645,0.806690823);(53.00219107,1.36616818);(53.03857658,1.465485434);(67.01784114,1.918468588);(69.0334912,2.015578916);(77.00219107,0.8251041592);(79.01784114,1.847178794);(81.0334912,0.9452205904);(91.01784114,1.213343855);(93.0334912,3.345868799);(95.04914126,3.813997436);(105.0334912,4.98266724);(107.0491413,4.690524216);(109.0284058,1.153581669);(109.0647913,1.815759064);(111.0440559,0.9726205221);(121.0284058,12.44268189);(123.0440559,9.820205637);(125.0597059,1.827422301);(127.075356,1.436169136);(133.0284058,0.8069817986);(135.0440559,3.559917661);(137.0233204,2.032459575);(137.0597059,2.879480892);(139.0389705,1.576615716);(149.0233204,1.344826597);(151.0389705,1.789551475);(153.0546206,1.257699341);(159.0440559,1.619818038);(161.0597059,1.770751344);(259.0600999,1.044004489)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(123.045153,3.23545778);(137.0244176,5.474796656);(181.0506323,2.065235161);(273.0768471,1.77721743);(285.0768471,5.596890104);(303.0874118,67.93249747)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(107.0138529,1.286499854);(121.029503,1.565257082);(123.045153,4.330267561);(125.0244176,1.615730455);(135.045153,2.439691338);(137.0244176,15.08269485);(137.0608031,1.933950802);(151.0400677,2.380454241);(163.0400677,2.456626968);(165.0557177,12.08957282);(177.0557177,2.878848017);(179.0349823,1.472890642);(259.061197,3.407413692);(261.0768471,1.968763286);(273.0768471,1.539610819);(275.0924972,3.305064208);(285.0768471,3.89689147);(287.0561117,3.938313719);(303.0874118,13.67617519)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,1.954977269);(57.03458836,1.472465002);(67.0189383,2.932740737);(83.01385292,2.337951751);(93.03458836,4.111221826);(107.0138529,3.231725335);(109.029503,7.058559278);(111.045153,1.564631654);(121.029503,6.046416152);(123.045153,4.561790876);(125.0244176,22.41992961);(125.0608031,1.343025045);(135.045153,1.707940069);(137.0244176,4.984776061);(139.0400677,1.920638924);(149.0244176,1.117740396);(151.0400677,0.9174098071);(179.0349823,1.469034065);(217.0506323,1.286136663);(229.0506323,0.9050358298);(245.045547,1.131002385);(259.061197,3.048334935);(261.0768471,1.92769904);(285.0768471,0.8115701126)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
(+)-Catechin	Apple	Fruit, Pomes	Publications	Show
(+)-Catechin	Apple cider	Beverages, Alcoholic	Publications	Show
(+)-Catechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
(+)-Catechin	Apricot	Fruit, Drupes	Publications	Show
(+)-Catechin	Banana	Fruit, Tropical fruits	Publications	Show
(+)-Catechin	Beer	Beverages, Alcoholic	Publications	Show
(+)-Catechin	Black tea	Teas and herbal teas	Publications	Show
(+)-Catechin	Blackberry	Fruit, Berries	Publications	Show
(+)-Catechin	Broad bean	Pulses and beans	Publications	Show
(+)-Catechin	Chocolate	Cocoa and cocoa products	Publications	Show
(+)-Catechin	Cocoa	Cocoa and cocoa products	Publications	Show
(+)-Catechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
(+)-Catechin	European plum	Fruit, Drupes	Publications	Show
(+)-Catechin	Green tea	Teas and herbal teas	Publications	Show
(+)-Catechin	Peach	Fruit, Drupes	Publications	Show
(+)-Catechin	Pear	Fruit, Pomes	Publications	Show
(+)-Catechin	Pecan nut	Nuts	Publications	Show
(+)-Catechin	Red wine	Beverages, Alcoholic	Publications	Show
(+)-Catechin	Strawberry	Fruit, Berries	Publications	Show
(+)-Catechin	Sweet cherry	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
	(+)-Catechin		3'-Methoxy-(+)-catechin	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₆H₁₆O₆	304.094688235	Detailed Intervention Studies
	(+)-Epicatechin		3'-Methoxy-(+)-catechin	human	urine	host metabolism	Not Available	Not Available	<1%	C₁₆H₁₆O₆	304.094688235		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 3'-Methoxy-(+)-catechin

Identification

Structure for 3'-Methoxy-(+)-catechin

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