PhytoHub: Showing entry for 3'-Hydroxytyrosol

3'-Hydroxytyrosol

Identification

PhytoHub ID

PHUB001321

Name

3'-Hydroxytyrosol

Systematic Name

2-(3',4'-dihydroxyphenyl)ethanol

Synonyms

2-(3,4-Dihydroxyphenyl)ethanol
2-(3,4-hydroxyphenyl)ethanol
3-Hydroxytyrosol
3,4-dihydroxyphenethyl alcohol
3,4-Dihydroxyphenylethanol
4-(2-Hydroxyethyl)-1,2-benzenediol
4-hydroxyphenethyl alcohol
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

External Links

ChEBI: 68889
PubChem: 82755
Chemistry Dashboard: DTXSID70147451
KNApSAcK: C00032635
MetaboLights: MTBLC68889
FooDB (Compounds): FDB008754
PeakForestCompound: 000811

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Polyphenol metabolites
Metabolite 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 Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View 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-MS	GC-MS	Positive	Not Available	View 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-MS	GC-MS	Ei	Not Available	View 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-MS	GC-MS	Ei	Not Available	View 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/MS	Not Available	Positive	low	View 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/MS	Not Available	Positive	med	View 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/MS	Not Available	Positive	high	View 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/MS	Not Available	Negative	low	View 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/MS	Not Available	Negative	med	View 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/MS	Not Available	Negative	high	View 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/MS	Not Available	Negative	low	View 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/MS	Not Available	Negative	medium	View 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/MS	Not Available	Negative	high	View 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/MS	Not Available	Positive	low	View 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/MS	Not Available	Positive	medium	View 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/MS	Not Available	Positive	high	View 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

	Name	Group
	Olive oil	Fats and oils	Publications	Show
	Olive, green	Fruit, Drupes		Show

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
	3'-Hydroxytyrosol		Hydroxytyrosol 3'-sulfate	human	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₈H₁₀O₆S	234.019809216	Detailed Intervention Studies	Publications
	3'-Hydroxytyrosol		Hydroxytyrosol 3'-glucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₈O₉	330.09508216	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for 3'-Hydroxytyrosol