Identification

PhytoHub ID
PHUB001648
Name
Isourolithin A-3-glucuronide
Systematic Name
9-hydroxy-urolithin-3-glucuronide
Synonyms
  • 3,9-dihydroxy-urolithin-3-glucuronide
  • Isourolithin A-glucuronide
CAS Number
Not Available
Average Mass
404.327
Monoisotopic Mass
404.074346715
Chemical Formula
C19H16O10
IUPAC Name
3,4,5-trihydroxy-6-({9-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
InChI Key
AAJFARBDABAXSP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C19H16O10/c20-7-1-3-10-11(5-7)9-4-2-8(6-12(9)28-18(10)26)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)
SMILES
OC1C(O)C(OC2=CC3=C(C=C2)C2=C(C=CC(O)=C2)C(=O)O3)OC(C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.93e+00 g/l
LogS (ALOGPS)
-2.32
LogP (ALOGPS)
0.54
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
162.98000000000002
Refractivity
92.91269999999997
Polarizability
37.90298216859357
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267697279618
pKa (strongest acidic)
3.1837155867362994
Number of Rings
4
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
Ellagitannin metabolites
Sub-class
Urolithins (and ellagic acid metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Ellagic acid Isourolithin A-3-glucuronidehumanurinehost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC19H16O10404.074346715 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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