PhytoHub: Showing entry for Pyrogallol

Pyrogallol

Identification

PhytoHub ID

PHUB000632

Name

Pyrogallol

Systematic Name

1,2,3-Trihydroxybenzene

Synonyms

1,2,3-Benzenetriol
1,2,3-benzoltriol
1,2,3-trihydroxyphenol
Pyrogallic acid

CAS Number

87-66-1

Average Mass

126.111

Monoisotopic Mass

126.031694053

Chemical Formula

C₆H₆O₃

IUPAC Name

benzene-1,2,3-triol

InChI Key

WQGWDDDVZFFDIG-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

SMILES

OC1=CC=CC(O)=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.18e+01 g/l
LogS (ALOGPS): -0.39
LogP (ALOGPS): 0.34
Hydrogen Acceptors: 3
Hydrogen Donors: 3
Rotatable Bond Count: 0
Polar Surface Area: 60.69
Refractivity: 32.0007
Polarizability: 11.574917127269254
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.994542281888425
pKa (strongest acidic): 8.937265402300763
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxybenzoic acids

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Benzoic and hippuric acids

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
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Benzenetriols and derivatives
Direct Parent Name: 5-unsubstituted pyrrogallols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Polyols"]
External Descriptor Annotations: ["Gallotannins", "a small molecule", "benzenetriol"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "5-unsubstituted pyrrogallol", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Polyol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.011);(71.0,0.032);(72.0,0.024);(76.0,0.02);(77.0,0.079);(78.0,0.026);(79.0,0.049);(81.0,0.009);(83.0,0.036);(84.0,0.07);(86.0,0.011);(87.0,0.022);(89.0,0.082);(90.0,0.009);(91.0,0.073);(92.0,0.012);(93.0,0.122);(94.0,0.009);(95.0,0.014);(97.0,0.015);(98.0,0.05);(99.0,0.011);(100.0,0.009);(101.0,0.011);(102.0,0.012);(103.0,0.093);(104.0,0.011);(105.0,0.051);(107.0,0.017);(109.0,0.017);(112.0,0.015);(113.0,0.01);(114.0,0.064);(115.0,0.037);(116.0,0.009);(117.0,0.017);(118.0,0.005);(119.0,0.097);(120.0,0.014);(121.0,0.019);(122.0,0.004);(123.0,0.009);(128.0,0.027);(129.0,0.013);(130.0,0.012);(131.0,0.044);(133.0,0.357);(134.0,0.047);(135.0,0.048);(136.0,0.006);(137.0,0.039);(142.0,0.011);(143.0,0.017);(144.0,0.01);(145.0,0.01);(146.0,0.011);(150.0,0.005);(151.0,0.017);(153.0,0.016);(156.0,0.043);(157.0,0.009);(158.0,0.013);(159.0,0.01);(161.0,0.015);(163.0,0.011);(165.0,0.009);(167.0,0.01);(172.0,0.002);(173.0,0.007);(174.0,0.039);(175.0,0.008);(177.0,0.011);(179.0,0.051);(180.0,0.009);(181.0,0.017);(182.0,0.006);(185.0,0.002);(186.0,0.008);(188.0,0.005);(191.0,0.012);(192.0,0.004);(193.0,0.027);(194.0,0.007);(195.0,0.015);(196.0,0.016);(197.0,0.009);(201.0,0.002);(202.0,0.002);(206.0,0.001);(207.0,0.015);(209.0,0.016);(211.0,0.165);(212.0,0.042);(213.0,0.018);(214.0,0.009);(215.0,0.001);(216.0,0.007);(220.0,0.001);(221.0,0.013);(222.0,0.003);(225.0,0.004);(226.0,0.003);(230.0,0.009);(231.0,0.002);(232.0,0.001);(237.0,0.01);(239.0,1.0);(240.0,0.216);(241.0,0.092);(242.0,0.013);(243.0,0.008);(245.0,0.011);(247.0,0.001);(249.0,0.003);(251.0,0.004);(252.0,0.003);(253.0,0.006);(254.0,0.04);(255.0,0.011);(256.0,0.005);(267.0,0.006);(269.0,0.006);(270.0,0.007);(275.0,0.002);(276.0,0.016);(277.0,0.006);(278.0,0.002);(282.0,0.002);(284.0,0.001);(285.0,0.002);(293.0,0.001);(294.0,0.002);(296.0,0.002);(303.0,0.003);(304.0,0.007);(305.0,0.005);(311.0,0.003);(312.0,0.001);(324.0,0.002);(327.0,0.043);(328.0,0.018);(329.0,0.009);(330.0,0.003);(332.0,0.002);(335.0,0.001);(336.0,0.002);(337.0,0.002);(341.0,0.007);(342.0,0.203);(343.0,0.068);(344.0,0.032);(345.0,0.008);(350.0,0.002);(359.0,0.001);(364.0,0.001)
GC-MS	EI-B	positive	Not Available	View Spectrum	(86.0,0.02829);(87.05,0.254126);(88.0,0.049102);(89.0,0.435575);(90.1,0.106333);(91.05,2.177062);(92.1,0.301602);(93.05,5.109349);(94.1,0.413788);(95.0,0.379645);(96.0,0.037883);(97.05,0.2525);(98.1,0.120803);(99.05,0.208601);(100.1,0.051703);(101.1,0.108934);(102.0,0.123242);(103.0,1.25112);(104.05,0.293798);(105.05,1.530935);(106.0,0.190066);(107.05,0.315422);(108.0,0.08227);(109.05,0.364849);(110.1,0.071214);(111.1,0.086009);(112.1,0.134949);(113.1,0.114788);(114.0,0.006341);(115.05,0.868549);(116.05,0.169905);(117.0,0.643526);(118.05,0.162101);(119.05,2.687591);(120.0,0.410699);(121.0,0.448907);(122.0,0.093488);(123.05,0.185676);(124.0,0.0452);(125.0,0.033656);(126.0,0.034794);(127.0,0.043574);(128.0,0.020974);(129.0,0.195757);(130.0,0.024876);(131.05,1.432081);(132.05,0.227299);(133.0,9.984896);(134.05,1.214537);(135.05,1.478094);(136.05,0.235916);(137.0,0.695229);(138.0,0.099017);(139.0,0.05528);(140.0,0.015771);(141.0,0.053979);(142.0,0.022762);(143.0,0.397367);(144.0,0.065198);(145.1,0.194456);(146.1,0.05089);(147.1,4.46436);(148.1,0.703033);(149.05,1.15438);(150.0,0.132835);(151.0,0.456224);(152.0,0.100805);(153.0,0.287782);(154.0,0.061784);(155.0,0.0452);(156.0,0.029591);(157.05,0.243233);(158.0,0.054305);(159.0,0.071214);(160.0,0.028453);(161.05,0.198521);(162.0,0.059507);(163.05,0.365499);(164.0,0.114137);(165.0,0.252175);(166.0,0.144216);(166.95,0.190717);(168.0,0.057556);(169.0,0.076904);(170.0,0.002601);(171.0,0.040485);(172.0,0.016259);(173.0,0.033493);(174.0,0.01886);(175.0,0.081782);(176.0,0.038046);(177.0,0.428259);(178.0,0.10552);(179.0,2.174461);(180.05,0.366963);(180.95,0.454273);(182.0,0.125193);(183.0,0.121942);(184.0,0.029266);(185.0,0.003902);(186.0,0.006829);(187.0,0.017234);(188.0,0.012357);(189.0,0.249086);(190.0,0.044387);(190.95,0.754737);(192.0,0.207788);(193.0,1.315993);(194.0,0.267296);(194.95,0.634746);(195.95,0.549875);(196.95,0.359809);(198.0,0.088286);(199.0,0.039672);(201.0,0.041298);(202.0,0.008942);(203.0,0.037558);(204.0,0.002114);(205.0,0.259979);(206.0,0.040485);(207.0,0.533453);(207.95,0.158524);(208.95,0.801562);(210.05,0.193806);(211.0,11.668501);(212.0,2.225189);(212.95,1.078613);(214.0,0.116901);(215.0,0.043086);(216.0,0.005365);(217.0,0.040972);(218.0,0.033493);(219.0,0.104382);(220.0,0.039346);(221.0,0.132998);(222.0,0.056581);(222.95,0.249574);(224.0,0.08162);(225.0,0.149744);(226.0,0.040647);(227.0,0.016747);(228.0,0.007154);(229.0,0.004715);(231.0,0.000813);(232.0,0.007967);(233.0,0.042273);(234.0,0.002114);(235.0,0.079506);(236.0,0.020486);(237.0,0.683523);(238.05,0.411349);(239.0,100.0);(240.0,20.111731);(241.0,8.537694);(241.95,1.112107);(243.0,0.301602);(244.0,0.015771);(245.0,0.007154);(246.0,0.003089);(247.0,0.018047);(248.0,0.006341);(249.0,0.08227);(250.0,0.025852);(250.95,0.485978);(252.05,0.133485);(253.0,0.515244);(254.0,1.167061);(255.0,0.309731);(256.0,0.0917);(257.0,0.025039);(258.0,0.007967);(259.0,0.000976);(260.0,0.002114);(261.0,0.003902);(262.0,0.005365);(263.0,0.005365);(264.0,0.017234);(265.0,0.088123);(266.0,0.047964);(267.05,0.609057);(268.05,0.181286);(269.1,0.265182);(270.1,0.080969);(271.1,0.045687);(272.1,0.011544);(274.1,0.003577);(275.1,0.005853);(276.1,0.012845);(277.1,0.010243);(278.1,0.013332);(279.1,0.024388);(280.1,0.007154);(281.1,0.066174);(282.1,0.011869);(283.1,0.017885);(284.1,0.006178);(285.1,0.011056);(286.1,0.004878);(287.1,0.006178);(289.1,0.011544);(290.1,0.010243);(291.1,0.004878);(292.1,0.009268);(293.1,0.019348);(294.1,0.017234);(295.1,0.023088);(296.1,0.017072);(297.1,0.057556);(298.1,0.019348);(299.1,0.024388);(300.1,0.012845);(301.1,0.003577);(302.1,0.011056);(303.1,0.00504);(305.1,0.01447);(306.1,0.01008);(307.1,0.00439);(308.1,0.00943);(309.1,0.024551);(310.1,0.01447);(311.1,0.193968);(312.1,0.048777);(313.1,0.032193);(314.1,0.011544);(315.1,0.009755);(316.1,0.016584);(317.1,0.00504);(318.1,0.005365);(321.1,0.019185);(322.1,0.015934);(323.1,0.013332);(324.1,0.013657);(325.1,0.057069);(326.1,0.052679);(327.05,7.710117);(328.05,2.420783);(329.05,1.093734);(330.1,0.289733);(331.1,0.08162);(332.1,0.020486);(333.1,0.016747);(335.1,0.00878);(336.1,0.018535);(338.1,0.012845);(339.1,0.020161);(340.1,0.018047);(341.15,0.315585);(342.1,35.635697);(343.05,11.063184);(344.05,5.559069);(345.05,1.302173);(346.1,0.328429);(347.1,0.042273);(348.1,0.022762);(352.1,0.00878);(353.1,0.000488);(354.1,0.011381);(355.1,0.011869);(356.1,0.026665);(357.1,0.007479);(358.1,0.011056);(360.1,0.009755);(361.1,0.000976);(362.1,0.006666);(364.1,0.005853);(365.1,0.01447);(366.1,0.017072);(368.1,0.002114);(369.1,0.006829);(370.1,0.015446);(371.1,0.010568);(372.1,0.010731);(373.1,0.006178);(374.1,0.015934);(375.1,0.016747);(376.1,0.003089);(377.1,0.004715);(378.1,0.015446);(379.1,0.011544);(381.1,0.008455);(382.1,0.016259);(383.1,0.012032);(384.1,0.018535);(386.1,0.011544);(387.1,0.017072);(388.1,0.011056);(389.1,0.000325);(390.1,0.008455);(391.1,0.009268);(392.1,0.005853);(394.1,0.020161);(395.1,0.004715);(396.1,0.007642);(397.1,0.002601);(399.1,0.01008);(400.1,0.009755);(401.1,0.002927);(402.1,0.009268);(403.1,0.01317);(404.1,0.004715);(405.1,0.014958);(406.1,0.018535);(407.1,0.012357);(408.1,0.003577);(409.1,0.017072);(410.1,0.012682);(411.1,0.011869);(412.1,0.01317);(415.1,0.011056);(416.1,0.007479);(417.1,0.022437);(419.1,0.010731);(420.1,0.008129);(422.1,0.003577);(423.1,0.013983);(424.1,0.018373);(425.1,0.004878);(426.1,0.009755);(427.1,0.019836);(428.1,0.006178);(429.1,0.017234);(430.1,0.025689);(432.1,0.005853);(433.1,0.012032);(434.1,0.013983);(435.1,0.004715);(436.1,0.004715);(437.1,0.008942);(438.1,0.001626);(439.1,0.006178);(440.1,0.009268);(441.1,0.008129);(442.1,0.002927);(443.1,0.007642);(444.1,0.005365);(445.1,0.00439);(446.1,0.000976);(447.1,0.011381);(449.1,0.013657);(450.1,0.007154);(451.1,0.005528);(452.1,0.010568);(453.1,0.007479);(455.1,0.016584);(456.1,0.008455);(458.1,0.015446);(460.1,0.000976);(461.1,0.006178);(462.1,0.009755);(464.1,0.003089);(466.1,0.009268);(467.1,0.011381);(468.1,0.015283);(469.1,0.007479);(470.1,0.008942);(471.1,0.006666);(473.1,0.009268);(474.1,0.002114);(475.1,0.010568);(477.1,0.017234);(478.1,0.003902);(480.1,0.021462);(481.1,0.008942);(482.1,0.011869);(483.1,0.009268);(484.1,0.004715);(487.1,0.013657);(488.1,0.014145);(489.1,0.01756);(490.1,0.021949);(492.1,0.014958);(493.1,0.014958);(494.1,0.016259);(495.1,0.002601);(496.1,0.007154);(497.1,0.005365);(499.1,0.007642)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.301301);(86.0,0.2002);(87.0,1.101101);(88.0,0.4004);(89.0,3.503504);(90.0,0.600601);(91.0,5.805806);(92.0,0.800801);(93.0,10.41041);(94.0,0.900901);(95.0,1.401401);(96.0,0.3003);(97.0,1.501502);(98.0,1.801802);(99.0,1.001001);(100.0,0.1001);(101.0,0.4004);(102.0,0.500501);(103.0,5.905906);(104.0,1.101101);(105.0,4.204204);(106.0,0.500501);(107.0,1.201201);(108.0,0.3003);(109.0,1.401401);(110.0,0.2002);(111.0,0.500501);(112.0,2.302302);(113.0,0.600601);(115.0,3.103103);(116.0,0.500501);(117.0,1.901902);(118.0,0.600601);(119.0,9.209209);(120.0,1.501502);(121.0,1.601602);(122.0,0.3003);(123.0,0.800801);(124.0,0.1001);(125.0,0.1001);(127.0,0.3003);(129.0,0.500501);(130.0,0.1001);(131.0,3.403403);(132.0,0.600601);(133.0,29.92993);(134.0,4.204204);(135.0,4.204204);(136.0,0.800801);(137.0,3.403403);(138.0,0.500501);(139.0,0.3003);(141.0,0.3003);(143.0,1.401401);(144.0,0.2002);(145.0,0.700701);(146.0,0.2002);(147.0,10.31031);(148.0,1.701702);(149.0,3.003003);(150.0,0.500501);(151.0,1.401401);(152.0,0.4004);(153.0,1.601602);(154.0,0.2002);(155.0,0.2002);(156.0,0.1001);(157.0,0.800801);(158.0,0.1001);(159.0,0.2002);(161.0,0.600601);(162.0,0.1001);(163.0,0.800801);(164.0,0.3003);(165.0,0.800801);(166.0,0.500501);(167.0,0.700701);(168.0,0.2002);(169.0,0.2002);(171.0,0.1001);(174.0,0.1001);(175.0,0.2002);(176.0,0.1001);(177.0,0.900901);(178.0,0.2002);(179.0,4.704705);(180.0,0.900901);(181.0,1.501502);(182.0,0.4004);(183.0,0.3003);(184.0,0.1001);(189.0,0.4004);(190.0,0.1001);(191.0,1.101101);(192.0,0.3003);(193.0,2.002002);(194.0,0.4004);(195.0,1.301301);(196.0,1.501502);(197.0,0.800801);(198.0,0.3003);(199.0,0.1001);(205.0,0.2002);(207.0,0.700701);(208.0,0.2002);(209.0,1.401401);(210.0,0.600601);(211.0,12.212212);(212.0,5.205205);(213.0,1.901902);(214.0,0.500501);(215.0,0.1001);(221.0,0.2002);(222.0,0.1001);(223.0,0.500501);(224.0,0.2002);(225.0,0.3003);(226.0,0.1001);(227.0,0.1001);(228.0,0.1001);(229.0,0.1001);(230.0,0.1001);(231.0,0.1001);(232.0,0.1001);(233.0,0.1001);(235.0,0.1001);(237.0,0.800801);(238.0,0.4004);(239.0,100.0);(240.0,21.821822);(241.0,9.309309);(242.0,1.401401);(243.0,0.3003);(249.0,0.1001);(251.0,0.4004);(252.0,0.2002);(253.0,0.500501);(254.0,2.802803);(255.0,0.700701);(256.0,0.3003);(267.0,0.500501);(268.0,0.1001);(269.0,0.500501);(270.0,0.2002);(311.0,0.1001);(326.0,0.1001);(327.0,3.603604);(328.0,1.801802);(329.0,0.700701);(330.0,0.2002);(335.0,0.1001);(336.0,0.1001);(337.0,0.1001);(338.0,0.1001);(341.0,0.700701);(342.0,20.02002);(343.0,7.007007);(344.0,3.203203);(345.0,0.700701);(346.0,0.2002)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.011);(71.0,0.032);(72.0,0.024);(76.0,0.02);(77.0,0.079);(78.0,0.026);(79.0,0.049);(81.0,0.009);(83.0,0.036);(84.0,0.07);(86.0,0.011);(87.0,0.022);(89.0,0.082);(90.0,0.009);(91.0,0.073);(92.0,0.012);(93.0,0.122);(94.0,0.009);(95.0,0.014);(97.0,0.015);(98.0,0.05);(99.0,0.011);(100.0,0.009);(101.0,0.011);(102.0,0.012);(103.0,0.093);(104.0,0.011);(105.0,0.051);(107.0,0.017);(109.0,0.017);(112.0,0.015);(113.0,0.01);(114.0,0.064);(115.0,0.037);(116.0,0.009);(117.0,0.017);(118.0,0.005);(119.0,0.097);(120.0,0.014);(121.0,0.019);(122.0,0.004);(123.0,0.009);(128.0,0.027);(129.0,0.013);(130.0,0.012);(131.0,0.044);(133.0,0.357);(134.0,0.047);(135.0,0.048);(136.0,0.006);(137.0,0.039);(142.0,0.011);(143.0,0.017);(144.0,0.01);(145.0,0.01);(146.0,0.011);(150.0,0.005);(151.0,0.017);(153.0,0.016);(156.0,0.043);(157.0,0.009);(158.0,0.013);(159.0,0.01);(161.0,0.015);(163.0,0.011);(165.0,0.009);(167.0,0.01);(172.0,0.002);(173.0,0.007);(174.0,0.039);(175.0,0.008);(177.0,0.011);(179.0,0.051);(180.0,0.009);(181.0,0.017);(182.0,0.006);(185.0,0.002);(186.0,0.008);(188.0,0.005);(191.0,0.012);(192.0,0.004);(193.0,0.027);(194.0,0.007);(195.0,0.015);(196.0,0.016);(197.0,0.009);(201.0,0.002);(202.0,0.002);(206.0,0.001);(207.0,0.015);(209.0,0.016);(211.0,0.165);(212.0,0.042);(213.0,0.018);(214.0,0.009);(215.0,0.001);(216.0,0.007);(220.0,0.001);(221.0,0.013);(222.0,0.003);(225.0,0.004);(226.0,0.003);(230.0,0.009);(231.0,0.002);(232.0,0.001);(237.0,0.01);(239.0,1.0);(240.0,0.216);(241.0,0.092);(242.0,0.013);(243.0,0.008);(245.0,0.011);(247.0,0.001);(249.0,0.003);(251.0,0.004);(252.0,0.003);(253.0,0.006);(254.0,0.04);(255.0,0.011);(256.0,0.005);(267.0,0.006);(269.0,0.006);(270.0,0.007);(275.0,0.002);(276.0,0.016);(277.0,0.006);(278.0,0.002);(282.0,0.002);(284.0,0.001);(285.0,0.002);(293.0,0.001);(294.0,0.002);(296.0,0.002);(303.0,0.003);(304.0,0.007);(305.0,0.005);(311.0,0.003);(312.0,0.001);(324.0,0.002);(327.0,0.043);(328.0,0.018);(329.0,0.009);(330.0,0.003);(332.0,0.002);(335.0,0.001);(336.0,0.002);(337.0,0.002);(341.0,0.007);(342.0,0.203);(343.0,0.068);(344.0,0.032);(345.0,0.008);(350.0,0.002);(359.0,0.001);(364.0,0.001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.301301);(86.0,0.1001);(87.0,1.001001);(88.0,0.2002);(89.0,2.402402);(90.0,0.4004);(91.0,7.307307);(92.0,0.900901);(93.0,15.015015);(94.0,1.301301);(95.0,1.701702);(96.0,0.3003);(97.0,1.401401);(98.0,1.001001);(99.0,0.900901);(100.0,0.1001);(101.0,0.4004);(102.0,0.4004);(103.0,5.905906);(104.0,1.001001);(105.0,4.604605);(106.0,0.500501);(107.0,1.401401);(108.0,0.3003);(109.0,1.801802);(110.0,0.2002);(111.0,0.500501);(112.0,1.201201);(113.0,0.500501);(115.0,3.503504);(116.0,0.500501);(117.0,1.901902);(118.0,0.600601);(119.0,10.21021);(120.0,1.401401);(121.0,1.701702);(122.0,0.3003);(123.0,0.900901);(124.0,0.1001);(125.0,0.1001);(127.0,0.2002);(129.0,0.500501);(131.0,3.103103);(132.0,0.500501);(133.0,32.632633);(134.0,4.504505);(135.0,4.504505);(136.0,0.800801);(137.0,3.503504);(138.0,0.4004);(139.0,0.2002);(141.0,0.2002);(143.0,1.301301);(144.0,0.2002);(145.0,0.700701);(146.0,0.1001);(147.0,6.506507);(148.0,1.001001);(149.0,2.702703);(150.0,0.4004);(151.0,1.401401);(152.0,0.4004);(153.0,1.601602);(154.0,0.2002);(155.0,0.2002);(157.0,0.800801);(158.0,0.1001);(159.0,0.1001);(161.0,0.500501);(162.0,0.1001);(163.0,0.800801);(164.0,0.2002);(165.0,0.800801);(166.0,0.4004);(167.0,0.800801);(168.0,0.1001);(169.0,0.1001);(171.0,0.1001);(175.0,0.1001);(177.0,0.800801);(178.0,0.2002);(179.0,4.704705);(180.0,0.800801);(181.0,1.501502);(182.0,0.4004);(183.0,0.3003);(189.0,0.3003);(191.0,1.001001);(192.0,0.2002);(193.0,2.202202);(194.0,0.4004);(195.0,1.301301);(196.0,1.501502);(197.0,0.800801);(198.0,0.2002);(205.0,0.2002);(207.0,0.600601);(208.0,0.1001);(209.0,1.201201);(210.0,0.3003);(211.0,14.814815);(212.0,3.903904);(213.0,1.501502);(214.0,0.2002);(221.0,0.1001);(223.0,0.3003);(224.0,0.1001);(225.0,0.2002);(226.0,0.1001);(227.0,0.1001);(237.0,0.600601);(238.0,0.3003);(239.0,100.0);(240.0,18.218218);(241.0,7.807808);(242.0,1.101101);(243.0,0.2002);(251.0,0.3003);(252.0,0.1001);(253.0,0.4004);(254.0,2.702703);(255.0,0.600601);(256.0,0.2002);(267.0,0.4004);(268.0,0.1001);(269.0,0.4004);(270.0,0.1001);(327.0,3.903904);(328.0,1.601602);(329.0,0.700701);(330.0,0.1001);(341.0,0.700701);(342.0,18.618619);(343.0,6.506507);(344.0,3.003003);(345.0,0.700701);(346.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(23.99945142,1.169006486);(25.00727602,1.710496668);(38.01510062,1.947719148);(39.02292522,9.560241414);(40.03074982,2.095418898);(41.03857442,2.235173915);(42.04639902,0.9497524009);(51.99436552,0.9400580722);(53.00219012,0.997776035);(63.99436552,1.590466455);(65.00219012,1.454212965);(66.01001472,2.170024293);(67.01783932,0.9317051412);(68.02566392,1.378473612);(69.03348852,1.380752579);(70.04131312,0.9439022078);(79.98927962,0.9444133908);(80.99710422,0.8614932589);(82.00492882,1.375225901);(94.00492882,1.945792258);(95.01275342,2.363424396);(96.02057802,3.95522741);(97.02840262,3.239951335);(98.03622722,3.607682614);(108.020578,1.865246788);(109.0284026,1.174257564);(111.0076675,0.9387814314);(124.0154921,1.673245245);(125.0233167,5.377046368);(126.0311413,36.68486653);(127.0345488,2.538165221)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.929351909);(39.02292522,4.003052388);(71.03115062,0.9359442194);(73.01041552,1.279617471);(73.04679982,13.64229704);(74.04796012,1.167320013);(75.06244902,0.8060553944);(87.02606472,0.9371033129);(125.0417139,0.9461661596);(137.0417139,2.21858899);(139.0573631,1.930977462);(140.0651877,0.9446880381);(141.0730123,4.429889563);(225.0761518,1.390788854);(240.0996256,1.638294682);(241.1074502,4.36345364);(242.1091688,0.9961848898);(252.0996256,0.8725154647);(253.1074502,0.8997839551);(255.0867151,4.46394458);(256.0884318,1.01946133);(268.0945397,1.119308106);(269.1023643,4.80484734);(270.1041632,1.152542338);(270.1101889,3.340468101);(271.1180135,2.153559093);(326.1184143,1.123996873);(327.1262389,7.864942195);(328.1278017,2.467963829);(329.1253079,1.191281263);(342.1497127,1.496103861)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(23.99945142,1.045686037);(25.00727602,1.512891825);(26.01510062,0.8360768112);(27.02292522,1.343221463);(38.01510062,1.715192253);(39.02292522,7.687034606);(40.03074982,1.845258986);(41.03857442,1.950909633);(42.04639902,0.8363669687);(63.99436552,1.400589887);(65.00219012,1.280602911);(66.01001472,1.910957675);(68.02566392,1.213905641);(69.03348852,0.987442441);(70.04131312,0.8312151962);(82.00492882,0.8580282226);(94.00492882,1.713495402);(95.01275342,2.084284613);(96.02057802,3.483035743);(97.02840262,2.79990321);(98.03622722,3.176982306);(108.020578,1.642565789);(109.0284026,1.034069762);(125.0233167,1.918750426);(126.0311413,32.8638089);(127.0345488,2.273792565)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00549,6.78);(51.02236,3.99);(53.03893,1.66);(67.01771,1.66);(69.03184,2.06);(79.0174,30.12);(81.03249,1.24);(97.02837,2.07);(108.02248,1.24);(124.01485,39.58);(125.02502,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02606,3.3);(50.01591,11.2);(51.02493,17.0);(53.04032,86.2);(53.54637,6.9);(55.01965,27.1);(81.03461,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(52.03118,1.1);(53.0404,24.0);(55.01905,1.5);(81.03506,100.0);(109.03013,23.8);(127.03716,1.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.04049,3.2);(81.03509,26.6);(98.96343,1.8);(109.02989,100.0);(127.04045,35.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.03954,2.7);(41.99832,2.9);(44.9973,10.1);(51.02392,39.1);(53.03828,6.5);(55.01791,6.4);(67.01805,7.3);(69.03417,22.7);(79.01881,100.0);(81.03391,12.2);(89.68004,1.8);(97.02941,11.2);(107.01382,10.2);(124.01652,37.6);(125.02366,71.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(53.03913,4.4);(69.03519,2.9);(79.01905,5.0);(81.03316,8.2);(97.02836,4.5);(107.01587,1.1);(124.01668,2.7);(125.02441,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00328,21.2);(44.99753,66.9);(51.02318,100.0);(67.01829,38.9);(67.89427,7.3);(69.03335,44.9);(79.01529,54.4);(108.02679,63.1)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(51.022,0.04);(53.039,0.017);(67.018,0.017);(69.032,0.021);(79.017,0.301);(79.032,0.012);(81.032,0.012);(97.028,0.021);(108.022,0.012);(124.015,0.396);(124.029,0.02);(125.025,1.0);(125.05,0.019)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.0015108942);(19.01838972,0.0279701047);(27.0234751,0.0000945768);(41.03912516,0.0454499084);(43.01838972,0.0450429904);(45.03403978,0.0048658879);(51.0234751,0.0010473789);(53.03912516,0.0007088474);(55.01838972,0.0242820248);(56.99765427,0.0302420099);(59.01330434,0.0184865008);(61.0289544,0.0017426705);(67.01838972,0.1435866092);(69.03403978,0.0409657631);(71.04968984,0.0070059176);(73.0289544,0.0276399252);(79.01838972,0.0203938023);(83.01330434,0.0676578301);(85.0289544,0.0544879793);(95.01330434,0.7503018564);(97.0289544,1.115671374);(101.023869,0.0362158642);(109.0289544,0.9493849081);(111.008219,0.1119641744);(127.0395191,96.4732802)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(17.03912516,0.2820429097);(19.01838972,0.0445372427);(27.0234751,0.0078204263);(41.03912516,0.2733864083);(43.01838972,0.6407712067);(45.03403978,0.2157893546);(51.0234751,0.096445774);(53.03912516,0.1396126052);(55.01838972,0.3341757722);(56.99765427,1.32326662);(59.01330434,0.8328851283);(61.0289544,2.207067115);(67.01838972,3.032255353);(69.03403978,1.990365871);(71.04968984,1.280197183);(73.0289544,0.1119247434);(79.01838972,0.3141178101);(83.01330434,0.5149469855);(85.0289544,0.3119307302);(95.01330434,1.112823351);(97.0289544,4.868087441);(101.023869,0.1092178208);(109.0289544,1.40093091);(111.008219,0.244680267);(127.0395191,78.31072097)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(17.03912516,0.0057756628);(19.01838972,0.2216374612);(27.0234751,0.3462639368);(41.03912516,13.54410948);(43.01838972,1.188823711);(45.03403978,0.1163157679);(51.0234751,9.780457093);(53.03912516,6.975776349);(55.01838972,3.729189598);(56.99765427,0.6343661884);(59.01330434,0.1728574834);(61.0289544,0.0107675465);(67.01838972,28.31299463);(69.03403978,5.562914124);(71.04968984,1.251642604);(73.0289544,0.2678419397);(79.01838972,2.079401425);(83.01330434,1.291273693);(85.0289544,0.3332790529);(95.01330434,6.731052835);(97.0289544,3.073583892);(101.023869,0.4195387063);(109.0289544,6.785169849);(111.008219,0.3871490339);(127.0395191,6.777817936)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1730837651);(25.00782503,0.0036058606);(27.0234751,0.0001774088);(29.00273965,0.0097352032);(39.0234751,0.5050708898);(41.00273965,0.1844220612);(43.01838972,0.0754445868);(49.00782503,0.0027905243);(51.0234751,0.0009780776);(53.00273965,0.1343315877);(56.99765427,0.0067138306);(65.00273965,0.1142181301);(67.01838972,0.4235295955);(69.03403978,0.0525900069);(71.01330434,0.0432563112);(77.00273965,0.0023609695);(80.99765427,0.0544320323);(83.01330434,0.2756651346);(92.99765427,0.0569053316);(95.01330434,0.7608845696);(99.00821896,0.1600324463);(107.0133043,0.4004111434);(108.9925689,0.0428408781);(125.023869,96.51651966)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.071734676);(25.00782503,0.072001277);(27.0234751,0.0114745147);(29.00273965,0.0595638303);(39.0234751,1.817379029);(41.00273965,0.8607937517);(43.01838972,0.1036897326);(49.00782503,0.05902807);(51.0234751,0.0192363985);(53.00273965,0.5900417655);(56.99765427,0.0705950651);(65.00273965,1.944765174);(67.01838972,2.799769928);(69.03403978,0.2686779243);(71.01330434,0.3042990203);(77.00273965,0.0096922469);(80.99765427,1.331434449);(83.01330434,2.213547415);(92.99765427,0.5383194943);(95.01330434,1.06354365);(99.00821896,0.2168106348);(107.0133043,1.07173042);(108.9925689,0.6419448874);(125.023869,83.85992665)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.5231379665);(25.00782503,1.027297478);(27.0234751,0.1891130736);(29.00273965,0.6606247292);(39.0234751,9.490449451);(41.00273965,6.318144994);(43.01838972,0.5362465683);(49.00782503,3.331274891);(51.0234751,0.9820882416);(53.00273965,7.305310759);(56.99765427,1.218232292);(65.00273965,7.875302119);(67.01838972,12.60918467);(69.03403978,1.259233002);(71.01330434,1.066307616);(77.00273965,2.351942097);(80.99765427,2.670882771);(83.01330434,2.686125089);(92.99765427,5.065482282);(95.01330434,7.035760506);(99.00821896,0.1879775365);(107.0133043,5.711133462);(108.9925689,0.1902653612);(125.023869,19.70848304)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(53.03858,10.62);(81.03349,35.84);(81.03349,35.84);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(127.03897,58.36);(127.03897,58.36);(127.03897,58.36);(127.03897,58.36)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(39.02293,7.36);(41.03858,18.48);(53.03858,14.96);(81.03349,100.0);(81.03349,100.0);(99.04406,26.47);(99.04406,26.47);(109.02841,8.92);(109.02841,8.92);(109.02841,8.92);(127.03897,9.77);(127.03897,9.77);(127.03897,9.77);(127.03897,9.77)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,87.53);(41.03858,56.51);(49.00728,38.98);(51.02293,100.0);(53.03858,35.52);(79.01784,23.34);(81.03349,55.06);(81.03349,55.06)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,22.63);(51.02402,35.87);(65.00329,83.07);(67.01894,58.14);(69.03459,68.96);(79.01894,29.6);(97.0295,55.0);(97.0295,55.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(51.02402,23.07);(53.00329,17.39);(55.01894,16.72);(65.00329,73.41);(67.01894,43.4)

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
Pyrogallol	Pyrogallol-2-O-sulfate	human	plasma	host metabolism	Not Available	Not Available	Not Available	C₆H₆O₆S	205.988509087		Publications
Black tea Flavan-3-ols	Pyrogallol	human	urine	gut microbiota metabolite	Not Available	Not Available	5-10%	C₆H₆O₃	126.031694053	Detailed Intervention Studies	Publications
Green tea Flavan-3-ols	Pyrogallol	human	urine	gut microbiota metabolite	Not Available	Not Available	10-30%	C₆H₆O₃	126.031694053	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Pyrogallol