Pyrogallol 1-O-sulfate
Showing entry for 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
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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