PhytoHub: Showing entry for Pyrogallol 2-O-glucuronide

Pyrogallol 2-O-glucuronide

Identification

PhytoHub ID

PHUB002192

Name

Pyrogallol 2-O-glucuronide

Systematic Name

Benzene-1,3-diol-2-glucuronide

Synonyms

Benzene-1,3-diol-2-glucuronide
Pyrogallol 2-glucuronide

CAS Number

Not Available

Average Mass

302.235

Monoisotopic Mass

302.063782031

Chemical Formula

C₁₂H₁₄O₉

IUPAC Name

Not Available

InChI Key

SOHXEAWMMVSJFL-COGRHJPHSA-N

InChI Identifier

InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1

SMILES

[H][C@@]1(OC2=C(O)C=CC=C2O)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: 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: Phenolic acid metabolites
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

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9176403494);(44.99710422,2.756049313);(56.99710422,3.790743093);(58.00492882,1.419893851);(59.01275342,9.626882677);(60.02057802,1.99369362);(61.02840262,0.8468784273);(88.01549212,0.9922020116);(89.02331672,2.903758258);(90.03114132,0.8213354077);(117.0182308,1.529152449);(124.0154921,0.8255872268);(125.0233167,1.042649125);(126.0311413,2.740885098);(127.0389659,0.7908572396);(153.0182308,0.8904691087);(154.0260554,1.117703973);(167.03388,2.159240522);(168.0417046,1.53823806);(183.0287941,0.9542719396);(184.0366187,1.16467998);(198.0522679,1.159858909);(212.0315328,1.108382936);(213.0393574,0.7988715494);(227.0550066,0.9295252709);(241.0342715,0.8025257364);(257.0655699,1.423479726);(271.0448348,1.001178526);(272.0526594,0.8093161423);(284.0526594,2.633627224);(285.060484,2.62355521)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.7516711666);(73.04679982,2.919655289);(89.04171392,1.900733144);(91.05736312,0.8735818806);(175.0421054,0.9370829459);(203.091801,1.080343859);(204.0996256,1.405202059);(255.0867151,1.101360546);(269.1023643,0.8200339801);(270.1101889,1.015818662);(277.0921925,0.7572900009);(278.1000171,0.7251292784);(305.1418881,1.419954506);(306.1497127,1.727460575);(383.1524514,1.080512556);(393.1579288,1.996723622);(394.1595751,0.652952116);(485.2025385,0.9823066401);(486.2103631,0.7781035659);(572.2107546,0.7114163061);(573.2185792,1.88610172);(574.220386,0.9071043566);(588.2604502,0.8068697719);(589.2134933,1.353671771);(590.2213179,1.318862085);(591.2291425,0.6761485822);(617.2631889,1.046987546);(647.2373679,10.30790643);(648.2390419,5.723346832);(649.2375427,3.427704252);(650.2380815,1.229613026)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,0.9176403494);(44.99710422,2.756049313);(56.99710422,3.790743093);(58.00492882,1.419893851);(59.01275342,9.626882677);(60.02057802,1.99369362);(61.02840262,0.8468784273);(88.01549212,0.9922020116);(89.02331672,2.903758258);(90.03114132,0.8213354077);(117.0182308,1.529152449);(124.0154921,0.8255872268);(125.0233167,1.042649125);(126.0311413,2.740885098);(127.0389659,0.7908572396);(153.0182308,0.8904691087);(154.0260554,1.117703973);(167.03388,2.159240522);(168.0417046,1.53823806);(183.0287941,0.9542719396);(184.0366187,1.16467998);(198.0522679,1.159858909);(212.0315328,1.108382936);(213.0393574,0.7988715494);(227.0550066,0.9295252709);(241.0342715,0.8025257364);(257.0655699,1.423479726);(271.0448348,1.001178526);(272.0526594,0.8093161423);(284.0526594,2.633627224);(285.060484,2.62355521)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,0.9176403494);(44.99710422,2.756049313);(56.99710422,3.790743093);(58.00492882,1.419893851);(59.01275342,9.626882677);(60.02057802,1.99369362);(61.02840262,0.8468784273);(88.01549212,0.9922020116);(89.02331672,2.903758258);(90.03114132,0.8213354077);(117.0182308,1.529152449);(124.0154921,0.8255872268);(125.0233167,1.042649125);(126.0311413,2.740885098);(127.0389659,0.7908572396);(153.0182308,0.8904691087);(154.0260554,1.117703973);(167.03388,2.159240522);(168.0417046,1.53823806);(183.0287941,0.9542719396);(184.0366187,1.16467998);(198.0522679,1.159858909);(212.0315328,1.108382936);(213.0393574,0.7988715494);(227.0550066,0.9295252709);(241.0342715,0.8025257364);(257.0655699,1.423479726);(271.0448348,1.001178526);(272.0526594,0.8093161423);(284.0526594,2.633627224);(285.060484,2.62355521)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.834991646);(57.06987282,0.6693576563);(75.02606472,2.743570669);(103.0025816,0.7126305828);(117.036628,1.398800746);(173.0992248,1.985547946);(231.1230994,3.455844945);(232.12474,0.7513285413);(261.1336627,1.951296262);(297.1336627,1.372247379);(317.1962595,0.9935457835);(405.2123002,1.571903205);(453.2306974,1.009394973);(509.2932942,0.7888096655);(613.3226462,1.197583172);(627.3198982,1.146652232);(643.3148123,1.002628659);(644.3226369,0.9234179872);(645.2760901,4.238031393);(646.2780403,2.234680584);(647.2767515,1.207627512);(700.3308623,0.7017381465);(701.3386869,1.321169008);(702.3407559,0.757383879);(702.3465115,2.145718256);(703.3485816,1.230393461);(703.3543361,1.952684693);(704.3564073,1.119997489);(743.3856345,2.134039292);(744.3877809,1.296962076);(745.3869552,0.7046018157)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,5.743149803);(75.02606472,3.833728917);(231.1230994,3.815132913);(232.12474,0.8294406411);(297.1336627,1.518663361);(375.2201341,2.320089926);(376.2218936,0.8101174532);(432.2905555,0.7420208217);(519.2987716,1.481418954);(741.4063696,1.430825166);(742.4085386,0.8854932194);(757.4012837,1.13438928);(758.4034539,0.7024635504);(758.4091083,1.002013009);(759.3625615,8.302450564);(760.3644852,5.373264849);(761.3634508,3.215645785);(762.3639693,1.26214933);(814.4173337,0.8236010695);(815.4251583,1.799214348);(816.427182,1.247154342);(816.4329829,2.518333965);(817.4263773,0.7518451837);(817.4350076,1.746001468);(817.4408075,2.291775927);(818.4342036,1.052608572);(818.4428331,1.589268952);(819.44203,0.9581506371);(857.4721059,2.503830693);(858.4741964,1.821907288);(859.4735591,1.107149638)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.834991646);(57.06987282,0.6693576563);(75.02606472,2.743570669);(103.0025816,0.7126305828);(117.036628,1.398800746);(173.0992248,1.985547946);(231.1230994,3.455844945);(232.12474,0.7513285413);(261.1336627,1.951296262);(297.1336627,1.372247379);(317.1962595,0.9935457835);(405.2123002,1.571903205);(453.2306974,1.009394973);(509.2932942,0.7888096655);(613.3226462,1.197583172);(627.3198982,1.146652232);(643.3148123,1.002628659);(644.3226369,0.9234179872);(645.2760901,4.238031393);(646.2780403,2.234680584);(647.2767515,1.207627512);(700.3308623,0.7017381465);(701.3386869,1.321169008);(702.3407559,0.757383879);(702.3465115,2.145718256);(703.3485816,1.230393461);(703.3543361,1.952684693);(704.3564073,1.119997489);(743.3856345,2.134039292);(744.3877809,1.296962076);(745.3869552,0.7046018157)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(99.00767038,0.8670025285);(127.0389705,37.79784441);(177.0393644,2.329110007);(267.0499291,3.797189416);(285.0604938,22.63373788);(303.0710585,17.6533792)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(97.02840582,3.229739364);(99.04405588,3.804587803);(109.0284058,2.399435942);(125.0233204,1.806058183);(127.0389705,58.30055071);(159.0287997,2.412380243);(177.0393644,3.250375907);(285.0604938,3.867507706);(303.0710585,1.817488763)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02292652,1.582516388);(41.00219107,1.427941645);(41.03857658,3.61527903);(43.01784114,1.528893213);(53.00219107,0.9599943963);(59.01275576,1.775203621);(65.00219107,5.92996325);(67.01784114,6.488249641);(69.0334912,3.39954234);(71.01275576,0.6889981476);(71.04914126,0.8020649722);(73.02840582,0.7777511567);(81.0334912,0.7487735531);(84.99202031,0.787681361);(87.00767038,2.922996559);(89.02332044,0.8950576041);(95.01275576,2.464117816);(97.02840582,3.084306547);(99.04405588,3.41503498);(103.002585,0.7632783713);(105.0182351,0.879826211);(109.0284058,5.128834864);(111.0440559,1.633665959);(113.0597059,1.140016952);(115.002585,0.785473612);(117.0182351,1.513047804);(125.0233204,1.604713428);(127.0389705,19.48686055);(131.0338851,1.041622732);(159.0287997,1.496235146);(161.0444498,1.697278534)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(71.01385292,1.942812406);(89.0244176,2.424312707);(103.0036822,1.375990167);(117.0193322,2.206979175);(125.0244176,22.4602801);(147.0298969,1.689391463);(167.0349823,1.378440507);(175.0248115,1.141087309);(239.0561117,2.333265741);(255.0510263,3.333545568);(257.0666763,7.09539516);(283.0459409,6.93195133);(301.0565056,26.26416804)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00328823,1.16626387);(43.0189383,1.316279848);(59.01385292,2.046367601);(65.00328823,0.9685851367);(67.0189383,1.134704087);(69.03458836,1.312943539);(73.02950298,1.389914509);(83.01385292,1.638783189);(87.00876754,1.572888446);(89.0244176,1.192057657);(97.02950298,3.797656864);(103.0400677,1.790106334);(109.029503,1.281926485);(117.0193322,0.935980564);(123.0087675,0.9195297281);(125.0244176,38.27087865);(131.0349823,1.444106363);(147.0298969,1.546788866);(167.0349823,1.02075232);(239.0561117,2.76135945);(255.0510263,1.904211937);(257.0666763,3.343219235);(283.0459409,4.528810801);(301.0565056,3.07527902)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.02402368,1.783988432);(41.00328823,2.647299134);(41.03967374,1.187443173);(43.0189383,3.582821256);(53.00328823,1.335929371);(59.01385292,3.869505709);(61.02950298,3.195795762);(65.00328823,1.564845109);(67.0189383,4.732886678);(73.02950298,2.140861124);(92.99820285,1.610985068);(95.01385292,4.64714607);(97.02950298,4.802338079);(107.0138529,5.153054016);(123.0087675,3.404667592);(125.0244176,31.99950499);(131.0349823,3.462785217)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.02841,35.53);(127.03897,22.97);(127.03897,22.97);(127.03897,22.97);(127.03897,22.97);(131.03389,66.73);(159.0288,69.08);(159.0288,69.08);(159.0288,69.08);(159.0288,69.08);(177.03936,100.0);(177.03936,100.0);(177.03936,100.0);(177.03936,100.0);(177.03936,100.0);(177.03936,100.0);(177.03936,100.0);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(285.06049,18.24);(303.07106,66.98);(303.07106,66.98);(303.07106,66.98);(303.07106,66.98);(303.07106,66.98);(303.07106,66.98);(303.07106,66.98);(303.07106,66.98);(303.07106,66.98);(303.07106,66.98)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(61.02841,24.56);(61.02841,24.56);(73.02841,7.32);(73.02841,7.32);(73.02841,7.32);(89.02332,9.98);(89.02332,9.98);(89.02332,9.98);(89.02332,9.98);(109.02841,100.0);(117.01824,8.47);(117.01824,8.47);(117.01824,8.47);(117.01824,8.47);(117.01824,8.47);(127.03897,73.79);(127.03897,73.79);(127.03897,73.79);(127.03897,73.79);(129.01824,30.81);(129.01824,30.81);(131.03389,39.01);(131.07027,9.98);(131.07027,9.98);(131.07027,9.98);(147.0288,7.12);(147.0288,7.12);(147.0288,7.12);(147.0288,7.12);(147.0288,7.12);(157.01315,42.63);(157.01315,42.63);(157.01315,42.63);(157.01315,42.63);(159.0288,43.23);(159.0288,43.23);(159.0288,43.23);(159.0288,43.23);(161.04445,13.88);(161.04445,13.88);(161.04445,13.88);(161.04445,13.88);(175.02371,19.52);(175.02371,19.52);(175.02371,19.52);(175.02371,19.52);(175.02371,19.52);(175.02371,19.52);(175.02371,19.52);(175.02371,19.52);(175.02371,19.52);(175.02371,19.52);(177.03936,22.67);(177.03936,22.67);(177.03936,22.67);(177.03936,22.67);(177.03936,22.67);(177.03936,22.67);(177.03936,22.67);(179.05501,7.97);(179.05501,7.97);(179.05501,7.97);(179.05501,7.97);(179.05501,7.97);(179.05501,7.97);(179.05501,7.97);(257.06558,11.48);(257.06558,11.48);(257.06558,11.48);(257.06558,11.48);(257.06558,11.48);(267.04993,18.84);(267.04993,18.84);(267.04993,18.84);(275.07614,11.46);(275.07614,11.46);(275.07614,11.46);(275.07614,11.46);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(285.06049,42.99);(303.07106,27.74);(303.07106,27.74);(303.07106,27.74);(303.07106,27.74);(303.07106,27.74);(303.07106,27.74);(303.07106,27.74);(303.07106,27.74);(303.07106,27.74);(303.07106,27.74)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,8.07);(45.03349,7.07);(53.03858,10.34);(57.03349,17.56);(59.01276,16.67);(59.01276,16.67);(61.02841,48.55);(61.02841,48.55);(69.03349,17.04);(73.02841,17.04);(73.02841,17.04);(73.02841,17.04);(81.03349,17.09);(83.04914,7.75);(83.04914,7.75);(89.02332,10.76);(89.02332,10.76);(89.02332,10.76);(89.02332,10.76);(95.04914,11.47);(101.02332,17.95);(101.02332,17.95);(101.02332,17.95);(101.02332,17.95);(105.01824,11.4);(109.02841,45.55);(125.02332,11.45);(127.03897,100.0);(127.03897,100.0);(127.03897,100.0);(127.03897,100.0);(129.01824,37.96);(129.01824,37.96);(131.03389,8.7);(133.04954,8.86);(139.03897,32.14);(139.03897,32.14);(139.03897,32.14);(141.05462,8.38);(141.05462,8.38);(155.03389,11.66);(155.03389,11.66);(157.01315,20.24);(157.01315,20.24);(157.01315,20.24);(157.01315,20.24);(161.04445,10.6);(161.04445,10.6);(161.04445,10.6);(161.04445,10.6);(175.02371,8.58);(175.02371,8.58);(175.02371,8.58);(175.02371,8.58);(175.02371,8.58);(175.02371,8.58);(175.02371,8.58);(175.02371,8.58);(175.02371,8.58);(175.02371,8.58);(231.01354,14.42);(235.04484,7.32);(257.02919,10.24);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94);(285.06049,7.94)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(157.01425,19.78);(157.01425,19.78);(157.01425,19.78);(159.0299,7.56);(159.0299,7.56);(159.0299,7.56);(183.0299,8.35);(265.03538,11.54);(265.03538,11.54);(265.03538,11.54);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(283.04594,68.63);(301.05651,100.0);(301.05651,100.0);(301.05651,100.0);(301.05651,100.0);(301.05651,100.0);(301.05651,100.0);(301.05651,100.0);(301.05651,100.0);(301.05651,100.0);(301.05651,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,20.01);(59.01385,76.79);(59.01385,76.79);(61.0295,12.77);(61.0295,12.77);(72.99312,16.22);(75.00877,31.76);(87.00877,21.83);(87.00877,21.83);(89.02442,11.73);(89.02442,11.73);(109.0295,24.72);(109.0295,24.72);(109.0295,24.72);(123.00877,100.0);(123.00877,100.0);(123.00877,100.0);(125.02442,69.35);(125.02442,69.35);(125.02442,69.35);(125.02442,69.35);(129.01933,15.3);(129.01933,15.3);(139.04007,34.33);(145.01425,10.74);(145.01425,10.74);(147.0299,11.63);(147.0299,11.63);(149.04555,11.34);(159.0299,30.49);(159.0299,30.49);(159.0299,30.49);(169.05063,18.75);(170.99351,16.52);(170.99351,16.52);(170.99351,16.52);(173.00916,12.2);(173.00916,12.2);(173.00916,12.2);(173.00916,12.2);(173.00916,12.2);(173.00916,12.2);(183.0299,31.27);(191.01973,10.71);(191.01973,10.71);(191.01973,10.71);(191.01973,10.71);(197.04555,9.28);(199.0612,16.3);(213.04046,11.54);(213.04046,11.54);(239.05611,14.87);(239.05611,14.87);(247.04594,8.84);(247.04594,8.84);(257.06668,12.64);(257.06668,12.64);(257.06668,12.64);(257.06668,12.64);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(283.04594,38.28);(299.04086,10.31);(301.05651,46.96);(301.05651,46.96);(301.05651,46.96);(301.05651,46.96);(301.05651,46.96);(301.05651,46.96);(301.05651,46.96);(301.05651,46.96);(301.05651,46.96);(301.05651,46.96)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(56.9982,5.08);(59.01385,11.78);(59.01385,11.78);(65.00329,39.08);(67.01894,14.7);(67.01894,14.7);(69.03459,13.81);(71.01385,14.48);(71.01385,14.48);(83.01385,3.77);(92.9982,4.12);(95.01385,13.76);(95.01385,13.76);(97.0295,4.99);(97.0295,4.99);(101.02442,4.44);(101.02442,4.44);(101.02442,4.44);(101.02442,4.44);(107.01385,8.74);(109.0295,4.28);(109.0295,4.28);(109.0295,4.28);(123.00877,17.7);(123.00877,17.7);(123.00877,17.7);(125.02442,16.59);(125.02442,16.59);(125.02442,16.59);(125.02442,16.59);(139.04007,3.67);(259.04594,6.88);(259.04594,6.88)

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		Pyrogallol 2-O-glucuronide	human	plasma, urine	gut microbiota metabolite	5h-8h	<20 nmol/L	<1%	C₁₂H₁₄O₉	302.063782031	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Pyrogallol 2-O-glucuronide