Identification

PhytoHub ID
PHUB002463
Name
3-(3′-Hydroxyphenyl)propionic acid-glucuronide
Systematic Name
3-(Phenyl)propanoic acid-3’-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
342.3
Monoisotopic Mass
342.09508216
Chemical Formula
C15H18O9
IUPAC Name
6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
YFLHDBYZUJBQGB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)
SMILES
OC1C(O)C(OC2=CC=CC(CCC(O)=O)=C2)OC(C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.92e+00 g/l
LogS (ALOGPS)
-1.76
LogP (ALOGPS)
-0.21
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
153.75
Refractivity
75.9593
Polarizability
31.99417062809703
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686826762246161
pKa (strongest acidic)
3.20927014815792
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylpropanoic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

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 PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Coffee Chlorogenic acids 3-(3′-Hydroxyphenyl)propionic acid-glucuronidehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C15H18O9342.09508216 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Coffee Chlorogenic acids 3-(3′-Hydroxyphenyl)propionic acid-glucuronideMicrobiotaEffect, clusters Publications
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