precursor

Showing entry for Hydroxytyrosol

Identification

PhytoHub ID
PHUB001698
Name
Hydroxytyrosol
Systematic Name
2-(3',4'-dihydroxyphenyl)ethanol
Synonyms
  • 2-(3,4-hydroxyphenyl)ethanol
  • 3,4-DHPEA
  • 3,4-dihydroxyphenethyl alcohol
  • 3,4-dihydroxyphenylethanol
  • 3'-hydroxytyrosol
  • 4-(2-hydroxyethyl)-1,2-benzenediol
  • DOPET
  • homoprotocatechuyl alcohol
CAS Number
10597-60-1
Average Mass
154.165
Monoisotopic Mass
154.062994182
Chemical Formula
C8H10O3
IUPAC Name
4-(2-hydroxyethyl)benzene-1,2-diol
InChI Key
JUUBCHWRXWPFFH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
SMILES
OCCC1=CC=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.74e+01 g/l
LogS (ALOGPS)
-0.95
LogP (ALOGPS)
0.13
Hydrogen Acceptors
3
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
60.69
Refractivity
41.5907
Polarizability
15.770162621032398
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.4099441681107265
pKa (strongest acidic)
9.44823645704384
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Tyrosols and derivatives
Direct Parent Name
Tyrosols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Catechols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["catechols", "primary alcohol"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Tyrosol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,0.8888216749);(31.01783932,3.348288784);(51.02292522,1.032300195);(53.03857442,1.632649732);(55.01783932,0.8839984006);(65.00219012,1.004355728);(65.03857442,0.9240301261);(79.01783932,1.361219858);(81.03348852,3.193517396);(83.04913772,1.84954408);(93.03348852,1.927144716);(95.01275342,1.494222435);(95.04913772,3.03091627);(97.02840262,1.120414018);(108.020578,2.050433629);(109.0284026,4.733542218);(110.0362272,3.869188189);(111.0440518,1.374853856);(112.0518764,1.534816713);(113.059701,1.133734515);(122.0362272,5.044832972);(123.0440518,14.37085616);(124.0474536,1.151930195);(124.0518764,8.162376316);(125.059701,5.807316466);(126.0675256,2.654875053);(136.0518764,7.874381488);(137.059701,5.564682952);(139.0389659,1.146718445);(153.0546151,2.186387293);(154.0624397,7.647650125)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(59.03115062,1.304277498);(71.03115062,1.193281722);(73.04679982,11.71991497);(74.04796012,1.002829014);(74.05462442,0.8584940319);(75.02606472,5.084315818);(75.06244902,1.303037101);(89.04171392,2.788216408);(90.04953852,0.8555675336);(91.05736312,1.581840278);(103.0573631,3.186738605);(169.1043107,2.408846309);(253.1074502,1.071979203);(254.1152748,0.9483046001);(266.1152748,0.9326663429);(267.1230994,6.168833487);(268.1249694,1.548314338);(268.130924,1.603438745);(269.1387486,4.056970891);(270.1406239,1.019475622);(280.130924,0.9111340038);(281.1387486,1.65030407);(283.1180135,1.287185665);(297.1336627,2.921303916);(298.1356044,0.7678900739);(298.1414873,2.74516702);(299.1493119,1.502730326);(354.1497127,0.8811532496);(355.1575373,9.028291479);(356.1592277,3.040556367);(357.1568824,1.43386951)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(29.00219012,0.5954422712);(31.01783932,3.915743347);(81.03348852,1.25176853);(83.04913772,1.274000772);(97.02840262,0.5803463857);(97.06478692,1.294519398);(108.020578,1.414891026);(109.0284026,4.851595064);(110.0362272,2.669913119);(111.0440518,0.948710729);(112.0518764,1.059092263);(113.059701,0.7823275861);(121.0284026,1.128538314);(122.0362272,3.576062189);(123.0440518,23.64541315);(124.0474536,1.895354394);(124.0518764,6.245122947);(125.0552835,0.5015296094);(125.059701,4.342913551);(126.0675256,2.332261771);(136.0518764,4.950075693);(137.059701,3.839880432);(139.0389659,0.7912870789);(152.0467905,0.5059241351);(153.0546151,0.9743699651);(154.0624397,5.090779471)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(29.00219012,0.5954422712);(31.01783932,3.915743347);(81.03348852,1.25176853);(83.04913772,1.274000772);(97.02840262,0.5803463857);(97.06478692,1.294519398);(108.020578,1.414891026);(109.0284026,4.851595064);(110.0362272,2.669913119);(111.0440518,0.948710729);(112.0518764,1.059092263);(113.059701,0.7823275861);(121.0284026,1.128538314);(122.0362272,3.576062189);(123.0440518,23.64541315);(124.0474536,1.895354394);(124.0518764,6.245122947);(125.0552835,0.5015296094);(125.059701,4.342913551);(126.0675256,2.332261771);(136.0518764,4.950075693);(137.059701,3.839880432);(139.0389659,0.7912870789);(152.0467905,0.5059241351);(153.0546151,0.9743699651);(154.0624397,5.090779471)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(29.03912516,0.0654905962);(31.01838972,0.0592646852);(41.03912516,0.0673821587);(43.01838972,0.1028188877);(45.03403978,0.3824700438);(47.04968984,0.2870715621);(53.03912516,0.0497858364);(55.01838972,0.0928601793);(57.03403978,0.1668722591);(59.04968984,0.1328226212);(67.01838972,0.113791538);(69.03403978,0.0831929557);(71.04968984,0.0779069843);(81.03403978,0.0425091484);(83.04968984,0.0453905647);(93.03403978,0.095129987);(95.04968984,0.1146314538);(97.0289544,0.0634790759);(99.04460446,0.0442480964);(101.0602545,0.0569530065);(105.0340398,0.2004451087);(107.0496898,0.2614502382);(109.0289544,3.055564302);(111.0446045,1.92020377);(113.0602545,0.210315939);(119.0496898,0.7006409356);(123.0446045,2.86028681);(125.0602545,1.261636165);(137.0602545,45.04184023);(139.0395191,0.1726599746);(155.0708192,42.17088489)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,0.7033243246);(45.03403978,3.022475448);(47.04968984,1.008385758);(51.0234751,0.8741221424);(53.03912516,0.9297519246);(55.05477522,0.4014824077);(65.03912516,0.3776782175);(67.01838972,0.6153378757);(69.03403978,0.645818352);(71.04968984,0.7913701015);(73.06533991,0.3671294908);(77.03912516,0.4712231657);(79.01838972,0.7040146802);(79.05477522,0.5277707665);(81.03403978,0.620264367);(81.07042529,0.3994569419);(83.04968984,0.7692817342);(93.03403978,0.9189726904);(95.04968984,0.8750952938);(99.08098997,0.4104514432);(105.0340398,2.067981205);(107.0496898,4.715938071);(109.0289544,3.326159335);(111.0446045,1.550636294);(113.0602545,0.5228492774);(119.0496898,1.800929028);(123.0446045,3.633619256);(125.0602545,3.537630335);(137.0602545,44.94779974);(139.0395191,0.345139774);(155.0708192,18.11791055)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.6149710645);(41.03912516,2.133989966);(43.01838972,0.6670008238);(45.03403978,0.808307425);(51.0234751,10.79250607);(53.03912516,5.414566225);(55.01838972,2.015966387);(55.05477522,1.287436017);(57.03403978,0.9974768475);(65.03912516,1.57768068);(67.01838972,4.272190908);(67.05477522,1.563058426);(69.03403978,1.301415221);(77.03912516,4.629199337);(79.01838972,3.064863919);(79.05477522,6.144131065);(81.03403978,1.465446578);(81.07042529,4.239627928);(83.04968984,0.9825171723);(93.03403978,5.13411418);(95.04968984,2.551473119);(105.0340398,3.110939987);(107.0496898,5.332185565);(109.0289544,4.979531163);(111.0446045,2.182832255);(113.0602545,1.266299304);(119.0496898,7.546393834);(123.0446045,3.001111589);(125.0602545,0.8497579557);(137.0602545,9.459704311);(139.0395191,0.6133046727)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,1.024316274);(29.00273965,0.1387025199);(31.01838972,0.140229213);(41.00273965,0.0197629039);(43.01838972,0.0450371671);(45.03403978,0.0559853962);(65.03912516,0.075472968);(69.03403978,0.0228851211);(71.04968984,0.0152351515);(77.03912516,0.0163655116);(79.01838972,0.0252063876);(79.05477522,0.024465088);(81.03403978,0.0815780968);(83.01330434,0.0457370233);(93.03403978,0.1162141344);(95.04968984,0.1512591523);(97.0289544,0.0610970881);(97.06533991,0.0465217195);(99.04460446,0.0283127365);(105.0340398,0.3052809833);(107.0133043,0.0463332141);(109.0289544,0.1627474234);(111.0446045,0.203077868);(117.0340398,0.0612422309);(121.0289544,1.045845876);(123.0446045,23.15465881);(125.023869,0.0195011455);(127.0395191,0.1255298413);(135.0446045,9.612000923);(137.023869,0.1020857175);(153.0551691,63.02731232)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,2.031479937);(27.0234751,0.2033730509);(29.00273965,0.289136987);(31.01838972,0.1874302187);(39.0234751,0.1758864896);(41.00273965,0.1508243426);(43.01838972,0.5337041759);(45.03403978,0.6730575891);(65.03912516,0.6206575225);(67.05477522,0.1775725136);(77.03912516,0.1502259122);(79.01838972,0.3546958632);(79.05477522,0.1702823708);(81.03403978,1.406841544);(91.01838972,0.3377778761);(93.03403978,1.273431296);(95.04968984,0.8222160946);(97.0289544,0.4262035396);(97.06533991,0.2806420862);(105.0340398,0.9050014683);(107.0133043,0.4046356879);(109.0289544,1.108061308);(111.0446045,1.10482255);(117.0340398,0.1397499079);(121.0289544,3.143410614);(123.0446045,35.09673616);(125.023869,0.1895206045);(127.0395191,0.2644359012);(135.0446045,15.24425304);(137.023869,0.9496017776);(153.0551691,31.18433157)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,1.181716883);(27.0234751,0.6966844104);(29.00273965,1.843973797);(39.0234751,0.5975704836);(41.00273965,6.741534256);(43.01838972,5.541804641);(45.03403978,3.632675156);(49.00782503,1.017661463);(51.0234751,1.534568511);(53.00273965,0.685058133);(65.03912516,1.552868298);(67.01838972,0.5985102959);(77.00273965,0.7747029071);(77.03912516,1.171178726);(79.01838972,2.87758355);(79.05477522,0.6627647287);(81.03403978,3.589438113);(91.01838972,3.997890687);(93.03403978,5.53571822);(95.04968984,1.378512424);(97.0289544,0.7214974004);(105.0340398,4.368528641);(107.0133043,4.729190323);(109.0289544,8.264413042);(111.0446045,2.497846529);(117.0340398,3.964420574);(121.0289544,5.374810688);(123.0446045,10.53292864);(135.0446045,10.04209899);(137.023869,0.5700860758);(153.0551691,3.321763411)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(105.03459,11.24);(105.03459,11.24);(107.05024,7.06);(107.05024,7.06);(107.05024,7.06);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(135.04515,34.93);(135.04515,34.93);(135.04515,34.93);(135.04515,34.93);(135.04515,34.93);(135.04515,34.93);(135.04515,34.93);(135.04515,34.93)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,20.78);(65.00329,11.42);(65.03967,18.62);(69.03459,10.59);(93.03459,40.71);(93.03459,40.71);(93.03459,40.71);(95.05024,9.53);(95.05024,9.53);(105.03459,15.57);(105.03459,15.57);(107.05024,10.63);(107.05024,10.63);(107.05024,10.63);(109.0295,19.52);(109.0295,19.52);(109.0295,19.52);(109.0295,19.52);(109.0295,19.52);(117.03459,12.3);(117.03459,12.3);(121.0295,47.39);(121.0295,47.39);(121.0295,47.39);(121.0295,47.39);(121.0295,47.39);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(135.04515,31.37);(135.04515,31.37);(135.04515,31.37);(135.04515,31.37);(135.04515,31.37);(135.04515,31.37);(135.04515,31.37);(135.04515,31.37)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(83.04914,6.65);(83.04914,6.65);(83.04914,6.65);(83.04914,6.65);(107.04914,5.98);(107.04914,5.98);(107.04914,5.98);(109.06479,8.86);(109.06479,8.86);(109.06479,8.86);(111.04406,9.85);(111.04406,9.85);(111.04406,9.85);(111.04406,9.85);(111.04406,9.85);(111.04406,9.85);(119.04914,22.3);(119.04914,22.3);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(155.07027,10.11);(155.07027,10.11);(155.07027,10.11);(155.07027,10.11);(155.07027,10.11);(155.07027,10.11);(155.07027,10.11)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(77.03858,11.57);(81.03349,12.1);(81.03349,12.1);(81.03349,12.1);(81.03349,12.1);(95.04914,14.19);(95.04914,14.19);(95.04914,14.19);(97.06479,7.46);(97.06479,7.46);(107.04914,9.78);(107.04914,9.78);(107.04914,9.78);(109.02841,24.26);(109.02841,24.26);(109.02841,24.26);(109.02841,24.26);(109.06479,29.55);(109.06479,29.55);(109.06479,29.55);(111.04406,17.49);(111.04406,17.49);(111.04406,17.49);(111.04406,17.49);(111.04406,17.49);(111.04406,17.49);(119.04914,100.0);(119.04914,100.0);(123.04406,11.33);(123.04406,11.33);(123.04406,11.33);(123.04406,11.33);(123.04406,11.33);(123.04406,11.33);(137.05971,75.96);(137.05971,75.96);(137.05971,75.96);(137.05971,75.96);(137.05971,75.96);(137.05971,75.96);(137.05971,75.96);(137.05971,75.96)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,33.63);(43.01784,18.31);(45.03349,22.38);(51.02293,49.28);(53.03858,52.48);(55.01784,11.91);(63.02293,31.78);(65.03858,100.0);(65.03858,100.0);(67.05423,27.55);(77.03858,45.92);(79.05423,18.81);(81.03349,26.91);(81.03349,26.91);(81.03349,26.91);(81.03349,26.91);(95.04914,29.25);(95.04914,29.25);(95.04914,29.25);(107.04914,29.56);(107.04914,29.56);(107.04914,29.56);(109.06479,13.24);(109.06479,13.24);(109.06479,13.24);(113.05971,13.76);(113.05971,13.76);(113.05971,13.76);(113.05971,13.76);(113.05971,13.76);(113.05971,13.76);(119.04914,17.81);(119.04914,17.81);(123.04406,21.05);(123.04406,21.05);(123.04406,21.05);(123.04406,21.05);(123.04406,21.05);(123.04406,21.05)

Food Sources

NameGroup
Olive, blackFruit, Drupes PublicationsShow
Olive, greenFruit, Drupes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Hydroxytyrosol 3-Hydroxybenzoic acidhumanplasmagut microbiota metaboliteNot Available2-5µmol/LNot AvailableC7H6O3138.031694053 Detailed Intervention Studies Publications
Hydroxytyrosol 4'-Hydroxyphenylacetic acidhumanplasmagut microbiota metaboliteNot Available5-20µmol/LNot AvailableC8H8O3152.047344118 Detailed Intervention Studies Publications
Hydroxytyrosol Homovanillic acid sulfatehumanplasmaunknownNot Available0.5-2µmol/LNot AvailableC9H10O7S262.014723836 Detailed Intervention Studies Publications
Hydroxytyrosol Hydroxytyrosol acetate sulfatehumanplasmagut microbiota metaboliteNot AvailableNot AvailableNot AvailableC13H15NO13S425.026410721 Detailed Intervention Studies Publications
Hydroxytyrosol Hydroxytyrosol 3'-sulfatehumanurinehost metabolismNot AvailableNot Available1-5%C8H10O6S234.019809216 Detailed Intervention Studies Publications
Hydroxytyrosol Hydroxytyrosol 4'-sulfatehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC8H10O6S234.019809216 Detailed Intervention Studies Publications
Hydroxytyrosol Hydroxytyrosol 4'-glucuronidehumanurinehost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC14H18O9330.09508216 Detailed Intervention Studies Publications
Hydroxytyrosol Hydroxytyrosol 3'-glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC14H18O9330.09508216 Detailed Intervention Studies Publications
Hydroxytyrosol Hydroxytyrosol 4′-glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC14H18O9330.09508216 Detailed Intervention Studies Publications
Hydroxytyrosol Homovanillic alcohol glucuronidehumanplasmagut microbiota metabolite1h-3hNot AvailableNot Available Publications
Hydroxytyrosol Hydroxytyrosol glucuronidehumanplasma, urinehost metabolism<1h200-500nmol/L1-5% Detailed Intervention Studies Publications
Hydroxytyrosol Hydroxytyrosol sulfatehumanplasmahost metabolism1h-3h0.5-2µmol/LNot Available Detailed Intervention Studies Publications
Hydroxytyrosol Hydroxytyrosol sulfoglucuronidehumanplasmahost metabolism1h-3hTraceNot Available Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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