Pyrogallol 2-O-sulfate
Showing entry for Pyrogallol 2-O-sulfate
Identification
- PhytoHub ID
- PHUB002268
- Name
- Pyrogallol 2-O-sulfate
- Systematic Name
- Benzene-1,3-diol-2-sulfate
- Synonyms
- Benzene-1,3-diol-2-sulfate
- Pyrogallol 2-sulfate
- CAS Number
- Not Available
- Average Mass
- 206.17
- Monoisotopic Mass
- 205.988509087
- Chemical Formula
- C6H6O6S
- IUPAC Name
- Not Available
- InChI Key
- XADBYTWTQXSBAF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
- SMILES
OC1=CC=CC(O)=C1OS(O)(=O)=O
- Structure
Structure for Pyrogallol 2-O-sulfate
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 |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organic salts", "Organooxygen compounds", "Phenoxy compounds", "Resorcinols", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Resorcinol", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (38.01510062,1.287559245);(39.02292522,5.174986377);(40.03074982,1.47315693);(41.03857442,1.750033024);(53.00219012,0.8523529213);(63.99436552,1.237339994);(65.00219012,0.7560407671);(66.01001472,1.435055212);(68.02566392,0.9702028385);(70.04131312,0.74642273);(80.96408832,5.065193941);(81.97191292,0.7412052428);(82.97973752,0.9750834603);(96.02057802,0.934000217);(97.02840262,1.646931161);(110.0362272,3.202196525);(124.0154921,5.316839622);(125.0233167,21.57571552);(126.0267179,1.489551217);(126.0311413,17.08537685);(127.0345488,1.182108957);(175.9773903,1.01771032);(176.9852149,1.031360149);(177.9930395,1.217509126);(187.9773903,1.838930272);(188.9852149,2.873330385);(203.9723044,0.8177416416);(204.980129,2.012737357);(205.9879536,12.56657222);(206.9909668,0.9827829962);(207.9859552,0.7439727705) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,0.9527466076);(39.02292522,2.83648097);(71.03115062,1.030408736);(73.04679982,13.92101562);(74.04796012,1.191168913);(75.06244902,0.8874102782);(80.96408832,1.061523252);(91.05736312,0.8360418929);(127.0573631,1.061681696);(136.0338893,0.8644111508);(137.0417139,1.412333119);(138.0495385,0.8413415155);(139.0573631,1.062851054);(140.0651877,1.040035065);(141.0730123,3.226160318);(143.0886615,1.049595415);(197.0628405,0.7950789656);(248.0169141,1.381298007);(249.0247387,3.042972159);(255.0867151,3.004247201);(263.0040036,2.224868519);(268.0945397,1.086191673);(269.1023643,2.094324417);(270.1101889,2.23301904);(277.0196528,3.08563923);(278.0274774,1.928811968);(279.035302,1.364737903);(335.0435274,3.834668602);(336.0451785,0.910329522);(349.0591766,0.8711537424);(350.0670012,1.877785049) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,0.9281343226);(38.01510062,0.9849253387);(39.02292522,5.382724932);(40.03074982,1.343643449);(41.03857442,2.010228239);(53.00219012,1.079337403);(55.01783932,0.7610719295);(63.99436552,1.203507568);(65.00219012,1.446838596);(66.01001472,1.889692774);(67.01783932,1.077086082);(68.02566392,0.9613345505);(69.03348852,1.331144634);(80.96408832,2.635266393);(95.01275342,1.11552172);(96.02057802,0.8936512431);(97.02840262,2.928774469);(110.0362272,2.050247324);(124.0154921,4.072941348);(125.0233167,6.815574806);(126.0311413,12.59775352);(127.0345488,0.8716177231);(175.9773903,0.7832104904);(176.9852149,1.01933375);(177.9930395,1.184218933);(187.9773903,1.980331678);(188.9852149,3.160098576);(204.980129,1.035732247);(205.9879536,13.37491488);(206.9909668,1.046000348);(207.9859552,0.7918286942) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.000248072);(41.03912516,0.0441686839);(43.01838972,0.1107706135);(51.0234751,0.0023730075);(55.01838972,0.0000601171);(56.99765427,0.0000488748);(67.01838972,0.2118213915);(69.03403978,0.1069931908);(71.04968984,0.0000280917);(80.96463989,1.345851018);(82.98028996,0.1542930696);(83.01330434,0.000590335);(92.99765427,0.369401971);(95.01330434,1.174918011);(96.99594002,0.0013921089);(97.0289544,0.0046830983);(98.97520458,0.0127233655);(109.0289544,0.009983406);(111.008219,0.0002534161);(112.9908546,0.2068638238);(115.0065047,0.1414337317);(122.9752046,0.0005159266);(125.023869,0.1331302757);(127.0395191,1.43918152);(138.9701192,0.0306812916);(140.9857693,0.0031285346);(146.9752046,0.0008951725);(164.9857693,0.0760878918);(180.9806839,0.0355952767);(190.9650338,0.1151082792);(206.9963339,94.26677643) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0030648228);(41.03912516,0.1403837779);(43.01838972,0.1501111887);(51.0234751,0.0329236109);(55.01838972,0.0375506985);(56.99765427,0.4740586698);(67.01838972,1.115846676);(69.03403978,1.021564151);(71.04968984,0.2368454359);(80.96463989,7.266939575);(82.98028996,0.454310116);(83.01330434,0.0779229808);(92.99765427,0.1008053067);(95.01330434,0.3634584297);(96.99594002,0.0117806079);(97.0289544,2.050113166);(98.97520458,0.0281409745);(109.0289544,1.540261911);(111.008219,0.0307622984);(112.9908546,0.1248743782);(115.0065047,0.0571420437);(122.9752046,0.3943718103);(125.023869,4.55589444);(127.0395191,46.09655981);(138.9701192,0.538421724);(140.9857693,0.5316692001);(146.9752046,0.0064415043);(164.9857693,0.341633905);(180.9806839,0.0580013473);(190.9650338,0.1503817979);(206.9963339,32.00776364) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.5500600715);(41.03912516,7.144527226);(43.01838972,1.158791668);(51.0234751,10.3512327);(55.01838972,0.073200662);(56.99765427,0.0103939005);(67.01838972,32.53929197);(69.03403978,7.987322606);(71.04968984,0.168614785);(80.96463989,2.939059301);(82.98028996,0.481970047);(83.01330434,0.0753794231);(92.99765427,4.081643231);(95.01330434,18.56196584);(96.99594002,0.2662984403);(97.0289544,0.5662128507);(98.97520458,1.429628245);(109.0289544,0.9950390621);(111.008219,0.0373664557);(112.9908546,1.463267552);(115.0065047,1.51864966);(122.9752046,0.0179992743);(125.023869,1.321912054);(127.0395191,2.468461895);(138.9701192,0.1525029697);(140.9857693,0.0072293508);(146.9752046,0.3707207826);(164.9857693,0.2824115546);(180.9806839,0.2131495025);(190.9650338,0.6479130784);(206.9963339,2.11778384) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0028402964);(25.00782503,0.000054404);(39.0234751,0.4858974358);(41.00273965,0.1064839289);(43.01838972,0.0012460987);(49.00782503,0.0017900706);(53.00273965,0.0021334465);(65.00273965,0.0783227969);(67.01838972,0.3128942687);(69.03403978,0.0008958305);(71.01330434,0.0003106197);(80.96463989,1.173838396);(80.99765427,0.0208596586);(83.01330434,0.0102826872);(92.99765427,0.0520634702);(95.01330434,0.0090732164);(99.00821896,0.0022849739);(107.0133043,0.0708813751);(108.9925689,0.0003847643);(123.008219,0.3961651152);(125.023869,6.415361295);(162.9701192,0.0564168294);(188.9493838,0.0418859203);(204.9806839,90.7576331) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.0126063111);(25.00782503,0.0097459475);(39.0234751,1.05171052);(41.00273965,1.338927152);(43.01838972,0.0198086554);(49.00782503,0.0861032636);(53.00273965,0.0518869789);(65.00273965,2.720294463);(67.01838972,3.996051695);(69.03403978,0.0601837349);(71.01330434,0.0031595188);(80.96463989,1.791367692);(80.99765427,0.8005351195);(83.01330434,2.493149535);(92.99765427,0.8875024713);(95.01330434,0.3707910126);(99.00821896,0.1341646009);(107.0133043,1.18317623);(108.9925689,0.0938329939);(123.008219,5.892649181);(125.023869,52.89980893);(162.9701192,0.4437156582);(188.9493838,0.2919672156);(204.9806839,23.36686112) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.1732222097);(25.00782503,0.2830534416);(39.0234751,4.593365203);(41.00273965,1.861339895);(43.01838972,0.2488083967);(49.00782503,0.0255450764);(53.00273965,2.576514226);(65.00273965,3.104376006);(67.01838972,9.023183642);(69.03403978,0.97284933);(71.01330434,0.2683113632);(80.96463989,13.62854213);(80.99765427,1.999413216);(83.01330434,2.250724548);(92.99765427,2.769971495);(95.01330434,6.094978734);(99.00821896,0.1202377207);(107.0133043,11.25689985);(108.9925689,0.100146829);(123.008219,3.623014059);(125.023869,34.46297051);(162.9701192,0.1250447906);(188.9493838,0.0320227202);(204.9806839,0.4054646088) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (125.02332,36.48);(125.02332,36.48);(125.02332,36.48);(127.03897,15.6);(127.03897,15.6);(127.03897,15.6);(127.03897,15.6);(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 | (69.03349,18.62);(97.02841,46.79);(97.02841,46.79);(99.04406,19.06);(99.04406,19.06);(109.02841,100.0);(109.02841,100.0);(125.02332,99.52);(125.02332,99.52);(125.02332,99.52);(127.03897,34.04);(127.03897,34.04);(127.03897,34.04);(127.03897,34.04) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,14.72);(41.03858,45.26);(43.05423,20.12);(64.96918,22.52);(67.01784,35.16);(67.01784,35.16);(69.03349,68.49);(71.04914,12.64);(79.01784,38.21);(97.02841,49.19);(97.02841,49.19);(109.02841,100.0);(109.02841,100.0);(125.02332,25.06);(125.02332,25.06);(125.02332,25.06);(127.03897,17.55);(127.03897,17.55);(127.03897,17.55);(127.03897,17.55) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (204.98123,100.0);(204.98123,100.0);(204.98123,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (65.00329,27.06);(67.01894,13.0);(110.97575,27.09);(158.97575,50.0);(176.98632,74.39);(204.98123,100.0);(204.98123,100.0);(204.98123,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,31.11);(53.00329,29.26);(65.00329,48.08);(67.01894,100.0);(80.96519,45.57);(95.01385,21.77);(95.01385,21.77);(96.9601,26.85);(136.95502,16.71);(176.98632,20.69) |
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-sulfate | human | plasma, urine | gut microbiota metabolite | 5h-8h | 2-5µmol/L | 30-50% | C6H6O6S | 205.988509087 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|