PhytoHub: Showing entry for Pyrogallol 1-O-sulfate

Pyrogallol 1-O-sulfate

Identification

PhytoHub ID

PHUB001967

Name

Pyrogallol 1-O-sulfate

Systematic Name

2,3-dihydroxybenzene-1-sulfate

Synonyms

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

CAS Number

Not Available

Average Mass

206.17

Monoisotopic Mass

205.988509087

Chemical Formula

C₆H₆O₆S

IUPAC Name

(2,3-dihydroxyphenyl)oxidanesulfonic acid

InChI Key

NGVLEQPKHLWZLN-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)

SMILES

OC1=C(O)C(OS(O)(=O)=O)=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 2
Polar Surface Area: 104.05999999999999
Refractivity: 41.9925
Polarizability: 16.734274871049173
Formal Charge: 0
Physiological Charge: Not Available
pKa (strongest basic): -4.729867291720829
pKa (strongest acidic): -2.5938631822315235
Number of Rings: 1
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: Not Available
Class: Not Available
Sub-class: Not Available

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	(27.02292522,0.8716127955);(38.01510062,0.7685453314);(39.02292522,4.22708738);(40.03074982,1.051783626);(41.03857442,1.589956506);(55.01783932,0.9502502408);(63.99436552,0.93910684);(65.00219012,1.635936294);(66.01001472,1.477753508);(67.01783932,1.533939805);(68.02566392,1.191515166);(69.03348852,1.38250408);(80.96408832,2.056320011);(95.01275342,1.646414185);(96.02057802,1.59244997);(97.02840262,3.340297957);(108.020578,1.239491406);(109.0284026,1.035672565);(110.0362272,1.599824827);(124.0154921,3.178149587);(125.0233167,4.995077804);(126.0311413,9.509054933);(143.9511778,0.9304801373);(147.9824762,0.8038912882);(175.9773903,1.233551714);(176.9852149,1.17984973);(177.9930395,1.340639395);(187.9773903,2.238377557);(188.9852149,3.335770425);(204.980129,0.8081903792);(205.9879536,9.025366001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.083794543);(39.02292522,2.53245076);(73.04679982,10.25760547);(74.04796012,0.8777046937);(75.02606472,1.000597712);(91.05736312,0.8615659459);(127.0573631,0.7694942236);(137.0417139,0.9904663802);(139.0573631,0.7489376685);(141.0730123,2.174117886);(144.9590024,1.430329997);(146.9746516,1.18675485);(147.9824762,0.7623620003);(148.9903008,2.595781529);(240.0996256,0.9024401944);(248.0169141,1.323028428);(249.0247387,3.09697171);(255.0867151,3.367351524);(256.0884318,0.7690249286);(263.0040036,3.080845253);(268.0945397,0.7519358412);(269.1023643,1.221714899);(270.1101889,1.075112487);(276.0118282,0.9039089386);(277.0196528,3.806589325);(278.0274774,2.18015024);(279.035302,1.739128044);(334.0357028,0.907733609);(335.0435274,4.667296962);(336.0451785,1.107990977);(350.0670012,0.9750919797)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,0.8716127955);(38.01510062,0.7685453314);(39.02292522,4.22708738);(40.03074982,1.051783626);(41.03857442,1.589956506);(55.01783932,0.9502502408);(63.99436552,0.93910684);(65.00219012,1.635936294);(66.01001472,1.477753508);(67.01783932,1.533939805);(68.02566392,1.191515166);(69.03348852,1.38250408);(80.96408832,2.056320011);(95.01275342,1.646414185);(96.02057802,1.59244997);(97.02840262,3.340297957);(108.020578,1.239491406);(109.0284026,1.035672565);(110.0362272,1.599824827);(124.0154921,3.178149587);(125.0233167,4.995077804);(126.0311413,9.509054933);(143.9511778,0.9304801373);(147.9824762,0.8038912882);(175.9773903,1.233551714);(176.9852149,1.17984973);(177.9930395,1.340639395);(187.9773903,2.238377557);(188.9852149,3.335770425);(204.980129,0.8081903792);(205.9879536,9.025366001)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.0284058,3.531321387);(174.9695706,1.527818697);(176.9852207,2.8418594);(179.0008707,5.592368013);(188.9852207,12.1316772);(206.9957854,62.82520589)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(80.96409131,4.816777791);(81.0334912,1.466460334);(97.02840582,1.571512762);(99.04405588,2.54972113);(109.0284058,9.440192328);(125.0233204,3.011643013);(127.0389705,21.87574606);(160.9903061,2.070899149);(176.9852207,1.211998213);(179.0008707,1.258196901);(188.9852207,18.1350341);(206.9957854,12.60864321)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02292652,13.56038592);(41.03857658,5.534544552);(49.00727645,7.984914922);(51.02292652,8.35816587);(53.00219107,1.66978723);(53.03857658,4.147774994);(65.00219107,8.676202272);(67.01784114,6.813502848);(69.0334912,2.039712858);(77.00219107,4.272180394);(79.01784114,2.623831984);(80.96409131,2.038283481);(81.0334912,2.477613039);(97.02840582,1.548883907);(109.0284058,2.160161777);(110.974656,2.140228299);(146.974656,2.64889978);(160.9903061,1.900722816)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(80.96518847,1.101474802);(95.01385292,0.7237875812);(96.96010309,1.465701568);(125.0244176,5.98448233);(186.9706678,2.920341558);(204.9812325,83.09777704)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(65.00328823,2.594223767);(67.0189383,3.620584444);(83.01385292,3.641243529);(96.96010309,2.687691629);(107.0138529,2.759000547);(123.0087675,4.860760911);(125.0244176,42.52497751);(204.9812325,17.35573714)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.02402368,2.961426256);(41.03967374,1.813122542);(53.00328823,3.396826482);(65.00328823,5.284434537);(67.0189383,6.453934301);(80.96518847,12.98512137);(92.99820285,2.674931101);(95.01385292,4.836177238);(96.96010309,3.080768624);(97.02950298,2.084636016);(107.0138529,8.540689399);(123.0087675,3.421515676);(125.0244176,23.9277034)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.02841,49.24);(109.02841,49.24);(109.02841,49.24);(125.02332,82.5);(125.02332,82.5);(125.02332,82.5);(127.03897,45.21);(127.03897,45.21);(127.03897,45.21);(127.03897,45.21);(206.99579,100.0);(206.99579,100.0);(206.99579,100.0);(206.99579,100.0);(206.99579,100.0);(206.99579,100.0);(206.99579,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(97.02841,12.52);(97.02841,12.52);(99.04406,14.64);(99.04406,14.64);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(127.03897,22.49);(127.03897,22.49);(127.03897,22.49);(127.03897,22.49)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,53.06);(41.03858,21.84);(51.02293,100.0);(53.03858,76.61);(55.05423,13.24);(67.01784,17.07);(67.01784,17.07);(69.03349,45.24);(69.03349,45.24);(80.96409,14.87);(81.03349,76.35);(109.02841,89.01);(109.02841,89.01);(109.02841,89.01);(111.04406,15.11);(111.04406,15.11);(111.04406,15.11);(111.04406,15.11);(111.04406,15.11)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(204.98123,100.0);(204.98123,100.0);(204.98123,100.0);(204.98123,100.0);(204.98123,100.0);(204.98123,100.0);(204.98123,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(80.96519,82.2);(96.9601,100.0);(204.98123,93.21);(204.98123,93.21);(204.98123,93.21);(204.98123,93.21);(204.98123,93.21);(204.98123,93.21);(204.98123,93.21)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(80.96519,13.21);(96.9601,100.0);(144.9601,9.62);(148.9914,5.78)

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 1-O-sulfate	human	urine	gut microbiota metabolite	Not Available	Not Available	10-30%	C₆H₆O₆S	205.988509087	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Pyrogallol 1-O-sulfate