Identification

PhytoHub ID
PHUB001392
Name
Urolithin A-3-glucuronide
Systematic Name
Not Available
Synonyms
  • 8-hydroxy-urolithin-3-glucuronide
  • urolithin A-3-O-glucuronide
CAS Number
Not Available
Average Mass
404.327
Monoisotopic Mass
404.074346715
Chemical Formula
C19H16O10
IUPAC Name
urolithin A-3-O-glucuronide
InChI Key
KXBXNRJGUDTJQS-UHFFFAOYNA-N
InChI Identifier
InChI=1/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)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=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
162.98000000000002
Refractivity
92.91269999999999
Polarizability
37.9274886384712
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868267697279618
pKa (strongest acidic)
3.19016794866103
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ellagic acid Urolithin A-3-glucuronidehumanplasma, urinegut microbiota metaboliteC19H16O10404.074346715 Publications
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