metabolite

Showing entry for Hydroxytyrosol 3'-sulfate

Identification

PhytoHub ID
PHUB002387
Name
Hydroxytyrosol 3'-sulfate
Systematic Name
[2-hydroxy-5-(2-hydroxyethyl)phenyl] hydrogen sulfate
Synonyms
  • Hydroxytyrosol 3'-sulfuric acid
  • Hydroxytyrosol 3'-sulphuric acid
CAS Number
Not Available
Average Mass
234.22
Monoisotopic Mass
234.019809216
Chemical Formula
C8H10O6S
IUPAC Name
[2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
InChI Key
BZTHVCCNFBAISK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)
SMILES
OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.78e+00 g/l
LogS (ALOGPS)
-1.69
LogP (ALOGPS)
-1.21
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
104.05999999999999
Refractivity
51.5825
Polarizability
20.843916250915886
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.416837994457273
pKa (strongest acidic)
-2.1867541526885237
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
3'-HydroxytyrosolPolyphenolsMiscellaneous polyphenolsNot AvailableShow Food Phytochemical
HydroxytyrosolPolyphenolsMiscellaneous 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", "Phenoxy compounds", "Primary alcohols", "Sulfuric acid monoesters", "Tyrosols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Primary alcohol", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tyrosol", "Tyrosol derivative"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(31.01783932,2.72597058);(80.96408832,0.9860242423);(81.03348852,0.8988496779);(83.04913772,1.039358857);(109.0284026,1.789665313);(121.0284026,2.394621237);(123.0440518,3.017088071);(124.0518764,1.292392812);(125.059701,2.315906043);(135.0440518,1.515734555);(136.0518764,1.120191102);(137.059701,1.358917863);(148.0154921,0.8928633402);(149.0233167,1.262740022);(150.0311413,1.198860065);(151.0389659,1.432972257);(152.0467905,0.9154073703);(153.0546151,2.27815004);(154.0624397,2.358448909);(187.9773903,0.8934491241);(188.9852149,1.874501049);(189.9930395,1.308934921);(201.9930395,1.739378403);(203.0008641,15.3058639);(204.0039207,1.364902967);(204.0086887,2.906359817);(205.0165133,2.56212966);(206.0243379,1.665208128);(216.0086887,2.782180276);(217.0165133,2.825927425);(234.019252,2.573342093)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(135.04406,53.92);(135.04406,53.92);(135.04406,53.92);(135.04406,53.92);(135.04406,53.92);(135.04406,53.92);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(217.01652,79.32);(217.01652,79.32);(217.01652,79.32);(217.01652,79.32);(217.01652,79.32);(217.01652,79.32);(217.01652,79.32);(217.01652,79.32);(235.02709,34.22);(235.02709,34.22);(235.02709,34.22);(235.02709,34.22);(235.02709,34.22);(235.02709,34.22);(235.02709,34.22)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(81.06988,11.74);(95.04914,10.62);(95.04914,10.62);(97.06479,8.17);(97.06479,8.17);(107.04914,11.77);(107.04914,11.77);(109.02841,30.63);(109.02841,30.63);(111.04406,27.88);(111.04406,27.88);(119.04914,12.27);(119.04914,12.27);(121.06479,10.02);(121.06479,10.02);(123.04406,16.65);(123.04406,16.65);(125.05971,6.3);(125.05971,6.3);(125.05971,6.3);(133.02841,14.59);(133.02841,14.59);(133.02841,14.59);(133.02841,14.59);(135.04406,24.2);(135.04406,24.2);(135.04406,24.2);(135.04406,24.2);(135.04406,24.2);(135.04406,24.2);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(153.05462,11.2);(153.05462,11.2);(153.05462,11.2);(153.05462,11.2);(153.05462,11.2);(153.05462,11.2);(153.05462,11.2);(155.07027,8.55);(155.07027,8.55);(155.07027,8.55);(155.07027,8.55);(155.07027,8.55);(155.07027,8.55);(217.01652,21.4);(217.01652,21.4);(217.01652,21.4);(217.01652,21.4);(217.01652,21.4);(217.01652,21.4);(217.01652,21.4);(217.01652,21.4);(235.02709,19.81);(235.02709,19.81);(235.02709,19.81);(235.02709,19.81);(235.02709,19.81);(235.02709,19.81);(235.02709,19.81)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,10.65);(53.03858,12.9);(65.03858,8.45);(65.03858,8.45);(77.03858,46.79);(79.01784,8.44);(79.01784,8.44);(79.05423,16.01);(81.03349,18.15);(81.03349,18.15);(85.06479,8.96);(93.03349,14.55);(93.03349,14.55);(93.03349,14.55);(95.04914,29.7);(95.04914,29.7);(97.06479,10.05);(97.06479,10.05);(105.03349,95.26);(105.03349,95.26);(107.04914,100.0);(107.04914,100.0);(109.02841,13.31);(109.02841,13.31);(109.06479,16.25);(109.06479,16.25);(117.03349,17.65);(117.03349,17.65);(119.04914,30.36);(119.04914,30.36);(121.06479,13.62);(121.06479,13.62);(123.04406,19.66);(123.04406,19.66);(137.05971,8.66);(137.05971,8.66);(137.05971,8.66);(137.05971,8.66);(137.05971,8.66);(137.05971,8.66)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(233.01253,100.0);(233.01253,100.0);(233.01253,100.0);(233.01253,100.0);(233.01253,100.0);(233.01253,100.0);(233.01253,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(80.96519,9.51);(96.9601,99.91);(203.00197,35.66);(203.00197,35.66);(203.00197,35.66);(203.00197,35.66);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(230.99688,28.92);(230.99688,28.92);(230.99688,28.92);(233.01253,19.78);(233.01253,19.78);(233.01253,19.78);(233.01253,19.78);(233.01253,19.78);(233.01253,19.78);(233.01253,19.78)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,22.5);(53.00329,6.79);(65.00329,24.56);(67.01894,39.09);(80.96519,22.6);(81.03459,27.57);(81.03459,27.57);(91.01894,7.71);(91.01894,7.71);(93.03459,24.85);(93.03459,24.85);(93.03459,24.85);(95.05024,8.54);(95.05024,8.54);(95.05024,8.54);(96.9601,100.0);(110.97575,9.08);(120.9601,7.41);(121.0295,25.49);(121.0295,25.49);(122.97575,9.75);(123.04515,8.82);(123.04515,8.82);(144.9601,9.99);(146.97575,14.18);(146.97575,14.18);(148.9914,7.76);(191.00197,7.05);(191.00197,7.05)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
3'-HydroxytyrosolOlive oilFats and oils PublicationsShow
HydroxytyrosolOlive, blackFruit, Drupes PublicationsShow
3'-HydroxytyrosolOlive, greenFruit, DrupesShow
HydroxytyrosolOlive, greenFruit, Drupes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
3'-Hydroxytyrosol Hydroxytyrosol 3'-sulfatehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC8H10O6S234.019809216 Detailed Intervention Studies Publications
Hydroxytyrosol Hydroxytyrosol 3'-sulfatehumanurinehost metabolismNot AvailableNot Available1-5%C8H10O6S234.019809216 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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