metabolite

Showing entry for Hydroquinone sulfate

Identification

PhytoHub ID
PHUB001310
Name
Hydroquinone sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
190.17
Monoisotopic Mass
189.993594467
Chemical Formula
C6H6O5S
IUPAC Name
(4-hydroxyphenyl)oxidanesulfonic acid
InChI Key
FPXPQMOQWJZYBL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
SMILES
OC1=CC=C(OS(O)(=O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.86e+00 g/l
LogS (ALOGPS)
-1.51
LogP (ALOGPS)
-0.88
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
83.83
Refractivity
40.0116
Polarizability
15.879416904230789
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.953792236729969
pKa (strongest acidic)
-2.4583959376494575
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 PhytochemicalFamilyClassSub-class
ArbutinPolyphenolsMiscellaneous polyphenolsNot AvailableShow 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", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Sulfuric acid monoesters"]
External Descriptor Annotations
["aryl sulfate", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,0.8602418303);(27.02292522,1.151398365);(39.99436552,1.03332162);(75.99436552,0.7537632655);(77.00219012,0.9456084034);(78.01001472,1.045786649);(79.01783932,2.442484062);(80.02566392,1.793312234);(80.96408832,5.018180289);(81.03348852,5.833708424);(81.97191292,0.734325592);(82.97973752,0.9660330201);(94.04131312,3.450326512);(108.020578,5.257843198);(109.0284026,20.56332844);(110.0317994,1.411948447);(110.0362272,18.13687337);(111.0396302,1.248060684);(119.9511778,1.023436443);(121.966827,0.8557255576);(122.9746516,0.7073421492);(134.9746516,0.8360626288);(159.9824762,1.166323372);(160.9903008,1.465039193);(161.9981254,1.297966902);(171.9824762,2.021459765);(172.9903008,2.827772089);(188.9852149,1.031619153);(189.9930395,12.44155116);(190.9960469,0.9683412013);(191.9908133,0.7108159803)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.326212256);(27.02292522,1.71020753);(29.03857442,0.6833600597);(41.00219012,0.755857355);(53.00219012,0.8877732997);(55.01783932,0.9257154927);(75.99436552,0.7272722675);(77.00219012,1.316832668);(78.01001472,0.7752980524);(79.01783932,2.937512481);(80.02566392,1.648602351);(80.96408832,2.589864181);(81.03348852,6.908067242);(94.04131312,3.329064841);(108.020578,3.832792288);(109.0284026,7.93140425);(110.0362272,12.76545152);(111.0396302,0.8784346574);(119.9511778,1.259539022);(121.966827,0.8256510965);(122.9746516,0.6824826206);(158.9746516,0.6946351057);(159.9824762,1.125332955);(160.9903008,1.524640506);(161.9981254,1.252349876);(171.9824762,1.950415594);(172.9903008,3.075528065);(188.9852149,1.02008098);(189.9930395,13.04443992);(190.9960469,1.015264774);(191.9908133,0.7452604768)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.326212256);(27.02292522,1.71020753);(29.03857442,0.6833600597);(41.00219012,0.755857355);(53.00219012,0.8877732997);(55.01783932,0.9257154927);(75.99436552,0.7272722675);(77.00219012,1.316832668);(78.01001472,0.7752980524);(79.01783932,2.937512481);(80.02566392,1.648602351);(80.96408832,2.589864181);(81.03348852,6.908067242);(94.04131312,3.329064841);(108.020578,3.832792288);(109.0284026,7.93140425);(110.0362272,12.76545152);(111.0396302,0.8784346574);(119.9511778,1.259539022);(121.966827,0.8256510965);(122.9746516,0.6824826206);(158.9746516,0.6946351057);(159.9824762,1.125332955);(160.9903008,1.524640506);(161.9981254,1.252349876);(171.9824762,1.950415594);(172.9903008,3.075528065);(188.9852149,1.02008098);(189.9930395,13.04443992);(190.9960469,1.015264774);(191.9908133,0.7452604768)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.053226437);(43.01838972,0.0476518726);(51.0234751,0.0314753187);(55.01838972,0.2193558794);(57.03403978,0.0006986764);(67.01838972,0.0128538513);(69.03403978,0.3312545728);(79.01838972,0.9122889677);(80.96463989,1.344717037);(80.99765427,0.0003413783);(81.03403978,0.0054510832);(82.98028996,0.1541145674);(83.01330434,0.0012161837);(85.0289544,0.0007559421);(109.0289544,0.1324901982);(111.0446045,1.440076273);(112.9908546,0.1624839306);(122.9752046,0.0557404686);(136.9908546,0.2368900926);(146.9752046,0.0101133483);(148.9908546,0.1820753126);(160.9908546,0.5781867389);(162.9701192,0.34132914);(164.9857693,0.1742450047);(191.0014193,93.57096772)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.0121151042);(43.01838972,0.0448064453);(51.0234751,0.4005443601);(55.01838972,0.6012055628);(57.03403978,0.1395985706);(67.01838972,0.1431289493);(69.03403978,0.962032847);(79.01838972,0.7235186764);(80.96463989,7.158772515);(80.99765427,0.2021776721);(81.03403978,2.392609625);(82.98028996,0.4456084904);(83.01330434,0.1406069368);(85.0289544,0.0995518422);(109.0289544,4.481892787);(111.0446045,46.74125702);(112.9908546,0.0363095295);(122.9752046,0.1392439453);(136.9908546,0.6024232076);(146.9752046,0.0931858115);(148.9908546,0.4694944496);(160.9908546,1.128925691);(162.9701192,1.705846976);(164.9857693,0.3672979834);(191.0014193,30.767845)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.3917813137);(43.01838972,0.3619735789);(51.0234751,6.90405031);(55.01838972,3.563525569);(57.03403978,0.2555839349);(67.01838972,0.6695626458);(69.03403978,3.060876564);(79.01838972,47.05191532);(80.96463989,5.562163135);(80.99765427,0.0692850783);(81.03403978,6.779892016);(82.98028996,0.9791184844);(83.01330434,0.1417533907);(85.0289544,0.0651561413);(109.0289544,2.5552513);(111.0446045,4.15336377);(112.9908546,0.6437435662);(122.9752046,0.4305871372);(136.9908546,1.687761077);(146.9752046,0.3446931921);(148.9908546,0.9174703166);(160.9908546,8.134403545);(162.9701192,0.9859115775);(164.9857693,0.3495611723);(191.0014193,3.940615866)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(25.00782503,0.0254369055);(41.00273965,0.0373142185);(49.00782503,0.0001065326);(53.00273965,0.0190734836);(55.01838972,0.0003203685);(67.01838972,0.0396231753);(77.00273965,0.0694383841);(79.01838972,0.0059808734);(80.96463989,1.180536123);(80.99765427,0.0015492747);(83.01330434,0.0010163976);(107.0133043,0.4001864534);(109.0289544,6.574894838);(120.9595545,0.0056314566);(134.9752046,0.004559785);(146.9752046,0.0618307611);(158.9752046,0.1673418247);(160.9544691,0.001923469);(162.9701192,0.0077691446);(188.9857693,91.39546653)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(25.00782503,0.2076894608);(41.00273965,0.1531604226);(49.00782503,0.0115541993);(53.00273965,0.2307822208);(55.01838972,0.0342387955);(67.01838972,1.621071868);(77.00273965,1.299709529);(79.01838972,0.5050682861);(80.96463989,1.904411732);(80.99765427,0.0761490172);(83.01330434,0.0959858469);(107.0133043,6.459035045);(109.0289544,61.34095497);(120.9595545,0.0285020922);(134.9752046,0.0213175508);(146.9752046,0.20396343);(158.9752046,0.2296732311);(160.9544691,0.0320608938);(162.9701192,0.0457987784);(188.9857693,25.49887263)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(25.00782503,0.1956494088);(41.00273965,2.873636535);(49.00782503,0.0099042457);(53.00273965,2.506115822);(55.01838972,1.729721046);(67.01838972,3.506702942);(77.00273965,3.233205477);(79.01838972,7.534865171);(80.96463989,14.00817125);(80.99765427,0.4544630532);(83.01330434,1.073086355);(107.0133043,4.940500985);(109.0289544,56.67117957);(120.9595545,0.0435833304);(134.9752046,0.0891623838);(146.9752046,0.0746639715);(158.9752046,0.1586627429);(160.9544691,0.1075766282);(162.9701192,0.3924308605);(188.9857693,0.3967182231)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(188.98632,100.0);(188.98632,100.0);(188.98632,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(188.98632,100.0);(188.98632,100.0);(188.98632,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,27.08);(51.02402,11.33);(80.96519,30.34);(96.9601,100.0);(109.0295,18.11);(109.0295,18.11);(146.97575,17.81);(160.95502,14.13)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(191.00087,100.0);(191.00087,100.0);(191.00087,100.0);(191.00087,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(81.03349,16.53);(95.04914,31.86);(95.04914,31.86);(95.04914,31.86);(95.04914,31.86);(109.02841,48.22);(109.02841,48.22);(111.04406,46.92);(111.04406,46.92);(172.99031,100.0);(172.99031,100.0);(172.99031,100.0);(191.00087,60.97);(191.00087,60.97);(191.00087,60.97);(191.00087,60.97)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03858,9.75);(51.02293,21.72);(53.03858,11.89);(65.03858,18.65);(81.03349,21.43);(93.03349,12.75);(93.03349,12.75);(93.03349,12.75);(95.04914,13.18);(95.04914,13.18);(95.04914,13.18);(95.04914,13.18);(109.02841,100.0);(109.02841,100.0);(111.04406,7.19);(111.04406,7.19)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
ArbutinPearFruit, Pomes PublicationsShow
ArbutinSweet marjoramHerbs and Spices PublicationsShow
ArbutinWheat germCereals and cereal products PublicationsShow
ArbutinWhole wheat breadCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Arbutin Hydroquinone sulfatehumanurineNot AvailableNot AvailableNot AvailableNot AvailableC6H6O5S189.993594467 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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