Identification

PhytoHub ID
PHUB002390
Name
Hydroxytyrosol 4'-glucuronide
Systematic Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
Synonyms
  • 3-Hydroxy-4-(beta-D-glucopyranuronosyloxy)benzeneethanol
CAS Number
Not Available
Average Mass
330.289
Monoisotopic Mass
330.09508216
Chemical Formula
C14H18O9
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
InChI Key
JMDNSUMWVYKARS-BYNIDDHOSA-N
InChI Identifier
InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
SMILES
[H][C@@]1(OC2=C(O)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Structure

Calculated Properties

Solubility (ALOGPS)
1.54e+01 g/l
LogS (ALOGPS)
-1.33
LogP (ALOGPS)
-0.79
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
156.90999999999997
Refractivity
73.6025
Polarizability
31.00057716865138
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.4133022772388113
pKa (strongest acidic)
3.0845301171753214
Number of Rings
2
Rule of Five
No
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
Miscellaneous polyphenol metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
HydroxytyrosolPolyphenolsPhenolic acidsMiscellaneous phenolic acidsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Phenolic glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenoxy compounds", "Polyols", "Primary alcohols", "Pyrans", "Secondary alcohols", "Tyrosols and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glucuronic acid or derivatives", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Pyran", "Secondary alcohol", "Tyrosol derivative"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
HydroxytyrosolOlive, blackFruit, Drupes PublicationsShow
HydroxytyrosolOlive, greenFruit, Drupes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Hydroxytyrosol Hydroxytyrosol 4'-glucuronidehumanurinehost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC14H18O9330.09508216 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back