Pyrogallol-2-O-sulfate
Showing entry for Pyrogallol-2-O-sulfate
Identification
- PhytoHub ID
- PHUB001416
- Name
- Pyrogallol-2-O-sulfate
- Systematic Name
- Not Available
- Synonyms
- (2,6-dihydroxyphenyl)oxidanesulfonic acid
- CAS Number
- Not Available
- Average Mass
- 206.17
- Monoisotopic Mass
- 205.988509087
- Chemical Formula
- C6H6O6S
- IUPAC Name
- (2,6-dihydroxyphenyl)oxidanesulfonic acid
- 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
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 104.05999999999999
- Refractivity
- 41.9925
- Polarizability
- 16.682893089741185
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.115842804420492
- pKa (strongest acidic)
- -2.5922119284051197
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Miscellaneous phenolic acid metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Pyrogallol | Polyphenols | Phenolic acids | Hydroxybenzoic acids | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pyrogallol | Pyrogallol-2-O-sulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | C6H6O6S | 205.988509087 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|