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 TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum

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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