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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0960000000-445e4057815d404135422021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1910000000-86b2205f397d2d9f29282021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5900000000-718efb9dbf3ede4361382021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-eca90ea63f53424bf9732021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-5090000000-85ca9c06c595032f8b312021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9300000000-e09da2a8c1d1fc31edd22021-09-24View Spectrum

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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