metabolite

Showing entry for Tyrosol 4-sulfate

Identification

PhytoHub ID
PHUB001373
Name
Tyrosol 4-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
218.22
Monoisotopic Mass
218.024894596
Chemical Formula
C8H10O5S
IUPAC Name
[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
InChI Key
VCRXMIQBQGCAAL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10O5S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4,9H,5-6H2,(H,10,11,12)
SMILES
OCCC1=CC=C(OS(O)(=O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.34e+00 g/l
LogS (ALOGPS)
-1.97
LogP (ALOGPS)
-1.19
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
83.83
Refractivity
49.601600000000005
Polarizability
20.269235063349946
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.4224113856573446
pKa (strongest acidic)
-2.002915678106377
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
Miscellaneous polyphenol metabolites
Sub-class
Oleuropein metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
TyrosolPolyphenolsMiscellaneous 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
["Hydrocarbon derivatives", "Organic oxides", "Phenoxy compounds", "Primary alcohols", "Sulfuric acid monoesters", "Tyrosols and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound", "Phenylsulfate", "Primary alcohol", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tyrosol derivative"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(31.01783932,2.617813908);(77.03857442,1.821958585);(80.96408832,3.311125113);(81.03348852,1.884690393);(83.04913772,1.620077239);(91.05422362,2.97068622);(105.0334885,6.547514743);(106.0413131,1.749231438);(107.0491377,12.49774233);(108.0569623,2.410210773);(109.0647869,6.25617544);(119.0491377,3.642557753);(120.0569623,2.857753318);(121.0647869,2.689276372);(132.020578,1.201343844);(133.0284026,1.537623291);(134.0362272,1.525814346);(135.0440518,2.429710721);(136.0518764,1.57646732);(137.059701,4.493008135);(138.0675256,4.635007664);(158.9746516,1.934373258);(172.9903008,2.709751165);(185.9981254,1.968228076);(187.00595,8.135558549);(188.0137746,2.988457921);(189.0215992,1.881224337);(200.0137746,2.827476602);(201.0215992,3.006707037);(217.0165133,1.2936434);(218.0243379,2.978790708)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(31.01783932,0.8868374447);(59.03115062,1.360299829);(71.03115062,1.526148961);(73.01041552,0.9738097723);(73.04679982,8.525384477);(74.05462442,1.109859523);(75.02606472,2.72453375);(75.06244902,1.666520723);(89.04171392,3.378560587);(90.04953852,1.115411296);(91.05736312,2.023096351);(103.0573631,4.79630683);(153.0730123,0.7390318043);(172.9903008,1.277859583);(173.9981254,0.8016527034);(179.0886615,1.034014103);(181.1043107,1.244747499);(185.9981254,0.8563074685);(187.00595,8.294058314);(188.0137746,1.310389939);(189.0215992,1.063274602);(195.0835756,2.441905331);(201.0215992,2.256762938);(207.0835756,1.094799188);(208.0914002,0.7435449167);(209.0992248,3.041966182);(210.1070494,1.168496965);(217.0165133,1.203804512);(218.0243379,0.7838585283);(275.0403879,3.537681203);(290.0638617,0.8765513742)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(31.01783932,2.956764711);(80.96408832,0.974561225);(81.03348852,1.226613531);(83.04913772,1.054395285);(105.0334885,2.628912128);(106.0413131,1.063163593);(107.0491377,4.045105221);(108.0569623,1.428018396);(109.0647869,4.033661647);(119.0491377,1.732496801);(120.0569623,1.34559263);(121.0647869,1.329881253);(132.020578,0.7526610709);(133.0284026,1.099668016);(134.0362272,1.010608426);(135.0440518,1.223676487);(136.0518764,0.6810573077);(137.059701,2.38229386);(138.0675256,2.052226236);(172.9903008,1.765035122);(173.9981254,1.05296984);(185.9981254,1.740671132);(187.00595,16.74886858);(188.0090017,1.48730394);(188.0137746,2.532020222);(189.0036185,0.9369787097);(189.0215992,1.986552343);(190.0294238,1.058013868);(200.0137746,2.190839032);(201.0215992,2.216314235);(218.0243379,1.990874904)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.01838972,0.0950815864);(45.03403978,0.3481052688);(69.03403978,0.0691392912);(79.05477522,0.1546564269);(80.96463989,0.9924020198);(82.98028996,0.081871972);(89.03912516,0.253880903);(93.03403978,0.0953233119);(95.04968984,0.0894845622);(97.06533991,0.1001546031);(98.97520458,0.6450415773);(103.0183897,0.2418643835);(103.0547752,1.320293961);(105.0340398,0.4357685767);(107.0496898,0.3605955629);(119.0496898,2.21332191);(121.0653399,3.96799071);(133.0289544,0.0996228546);(135.0446045,0.0948014261);(136.9908546,0.0690210253);(139.0759046,0.5273903496);(159.0115901,0.0635284887);(160.9908546,0.0707483229);(163.0065047,0.0737099629);(175.0065047,1.691112788);(177.0221548,0.0999944758);(183.0115901,2.056401968);(189.0221548,0.8407083707);(201.0221548,46.03113302);(203.0014193,0.2020905886);(219.0327195,36.61475974)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(31.01838972,0.1556770232);(43.01838972,0.4257898377);(45.03403978,1.858847174);(77.03912516,0.1983297672);(79.05477522,0.3736624475);(80.96463989,3.990777477);(82.98028996,0.6441499308);(93.03403978,0.3470764013);(95.04968984,0.5390468296);(97.06533991,0.3465658345);(98.97520458,0.5658836622);(103.0547752,5.159362838);(107.0496898,0.6452145434);(109.0653399,0.2841490143);(119.0496898,1.960406789);(121.0653399,29.0657575);(133.0289544,1.070071985);(135.0446045,1.128648117);(136.9908546,0.1497647027);(137.0602545,0.8741167794);(139.0759046,7.800945128);(159.0115901,0.1847036546);(172.9908546,0.3119580293);(175.0065047,0.5421817119);(183.0115901,8.63415805);(189.0221548,0.4640311885);(191.0014193,0.347402768);(193.0170694,0.3352710727);(201.0221548,23.93082155);(203.0014193,0.5404382113);(219.0327195,7.124789982)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.3544573826);(41.03912516,0.5114912081);(43.01838972,0.7262206613);(45.03403978,0.7188659032);(51.0234751,5.563091425);(53.03912516,2.023803584);(55.01838972,0.8099392619);(65.03912516,2.539433904);(67.01838972,2.536475054);(69.03403978,0.7264658005);(77.03912516,5.305561405);(79.01838972,0.5087170461);(79.05477522,6.248278036);(80.96463989,2.018149917);(89.03912516,14.0501192);(93.03403978,1.7689693);(95.04968984,1.008739588);(98.97520458,0.7103478038);(103.0183897,5.276063419);(103.0547752,13.49734395);(105.0340398,7.10399138);(107.0496898,1.488176741);(119.0496898,5.342253289);(121.0653399,7.107542208);(133.0289544,0.4141433281);(135.0446045,0.3597990917);(160.9908546,0.7692995795);(175.0065047,2.213151882);(183.0115901,1.322866666);(189.0221548,0.4371824765);(201.0221548,6.53905951)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.9539130589);(29.00273965,0.128912275);(43.01838972,0.0429336772);(64.96972527,0.0474581178);(65.03912516,0.0052187621);(66.98537534,0.0175201452);(69.03403978,0.0191036817);(80.96463989,0.9281332761);(82.98028996,0.7262465865);(84.99594002,0.1657267384);(93.03403978,0.0095924919);(95.04968984,0.0153673477);(96.95955451,1.130963848);(101.0027397,0.024284066);(101.0391252,0.1089766405);(103.0183897,0.024284066);(105.0340398,0.6417172948);(107.0496898,0.6802073668);(117.0340398,0.4250959034);(119.0496898,1.918115496);(131.0133043,0.5915534932);(133.0289544,0.411059879);(135.0446045,0.2532148157);(137.0602545,3.436595126);(172.9908546,0.1071563777);(175.0065047,0.00887744);(180.99594,0.1881901184);(187.0065047,20.64670066);(191.0014193,0.0080537877);(199.0065047,10.11663369);(217.0170694,56.21819377)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,1.309305883);(29.00273965,0.1848885083);(41.00273965,0.0642067159);(43.01838972,0.3541329754);(64.96972527,0.0680582661);(65.03912516,0.2416903514);(69.03403978,0.0491225279);(75.0234751,0.1637928873);(80.96463989,1.499582002);(82.98028996,0.6987929808);(84.99594002,0.148092258);(91.01838972,0.1555752699);(93.03403978,0.4850172084);(95.04968984,0.4884220154);(96.95955451,1.555091003);(101.0027397,0.3337552293);(101.0391252,0.2141277731);(103.0183897,0.3337552293);(105.0340398,8.877256695);(107.0496898,11.12383575);(117.0340398,0.6403837566);(119.0496898,11.30442631);(131.0133043,1.637728882);(133.0289544,2.614969211);(135.0446045,3.052383508);(137.0602545,18.822345);(172.9908546,0.2683922579);(180.99594,0.1045602031);(187.0065047,13.88522923);(199.0065047,6.853407423);(217.0170694,12.46767268)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.7189941007);(29.00273965,1.032224533);(41.00273965,3.069251904);(43.01838972,3.326201173);(64.96972527,3.219916126);(66.98537534,0.322048058);(69.03403978,0.4132057458);(80.96463989,12.07140964);(82.98028996,2.007491852);(84.99594002,3.334099539);(93.03403978,6.207068461);(95.04968984,0.9441663359);(96.95955451,1.129607387);(101.0391252,0.2200243762);(105.0340398,8.730616358);(107.0133043,0.2250883729);(107.0496898,9.42171859);(117.0340398,1.640945246);(119.0496898,23.38762885);(131.0133043,0.5418366161);(133.0289544,0.5185457434);(135.0446045,1.447541553);(137.0602545,11.14019897);(156.99594,0.3097949498);(172.9908546,0.8218963737);(175.0065047,0.2928873429);(180.99594,0.8174266199);(187.0065047,0.6605725208);(191.0014193,0.3040325323);(199.0065047,1.493383562);(217.0170694,0.2301765622)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(201.02161,59.6);(201.02161,59.6);(201.02161,59.6);(201.02161,59.6);(219.03217,100.0);(219.03217,100.0);(219.03217,100.0);(219.03217,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(79.05423,39.92);(79.05423,39.92);(80.96409,20.56);(91.05423,46.6);(91.05423,46.6);(95.04914,19.63);(95.04914,19.63);(98.97466,44.91);(105.06988,28.64);(107.04914,24.12);(107.04914,24.12);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(123.08044,19.06);(123.08044,19.06);(123.08044,19.06);(123.08044,19.06);(137.05971,17.83);(137.05971,17.83);(137.05971,17.83);(137.05971,17.83);(139.07536,22.56);(139.07536,22.56);(139.07536,22.56);(139.07536,22.56);(201.02161,54.97);(201.02161,54.97);(201.02161,54.97);(201.02161,54.97);(219.03217,95.96);(219.03217,95.96);(219.03217,95.96);(219.03217,95.96)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,32.13);(51.02293,14.7);(63.02293,28.7);(79.05423,9.42);(79.05423,9.42);(91.01784,37.93);(91.01784,37.93);(91.05423,100.0);(91.05423,100.0);(103.05423,13.78);(107.04914,13.37);(107.04914,13.37);(117.03349,80.24);(117.03349,80.24);(117.03349,80.24);(117.03349,80.24);(117.03349,80.24);(121.06479,9.37);(121.06479,9.37);(121.06479,9.37);(121.06479,9.37);(121.06479,9.37)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(217.01762,100.0);(217.01762,100.0);(217.01762,100.0);(217.01762,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(80.96519,9.81);(96.9601,100.0);(187.00705,41.2);(187.00705,41.2);(187.00705,41.2);(217.01762,58.9);(217.01762,58.9);(217.01762,58.9);(217.01762,58.9)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(51.02402,4.55);(65.00329,10.34);(65.03967,6.01);(67.01894,7.1);(69.03459,3.71);(79.01894,3.62);(80.96519,34.2);(84.99649,3.69);(96.9601,100.0);(119.05024,3.77);(119.05024,3.77);(146.97575,4.32);(199.00705,4.38);(199.00705,4.38);(199.00705,4.38);(199.00705,4.38);(199.00705,4.38)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
TyrosolBeerBeverages, AlcoholicShow
TyrosolOlive oilFats and oilsShow
TyrosolOlive, blackFruit, Drupes PublicationsShow
TyrosolOlive, greenFruit, Drupes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Tyrosol Tyrosol 4-sulfatehumanplasma, urinehost metabolismNot Available0.5-2µmol/LNot AvailableC8H10O5S218.024894596 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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