Identification

PhytoHub ID
PHUB001397
Name
Urolithin C-3-glucuronide
Systematic Name
Not Available
Synonyms
  • 8,9-dihydroxy-urolithin-3-glucuronide
  • Urolithin C-3-O-glucuronide
CAS Number
1268248-76-5
Average Mass
420.326
Monoisotopic Mass
420.069261335
Chemical Formula
C19H16O11
IUPAC Name
6-({8,9-dihydroxy-6-oxobenzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
DDAQYQCCOWZGDO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C19H16O11/c20-10-4-8-7-2-1-6(3-12(7)29-18(27)9(8)5-11(10)21)28-19-15(24)13(22)14(23)16(30-19)17(25)26/h1-5,13-16,19-24H,(H,25,26)
SMILES
OC1C(O)C(OC2=CC3=C(C=C2)C2=CC(O)=C(O)C=C2C(=O)O3)OC(C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
183.21
Refractivity
94.89359999999998
Polarizability
38.793694673242825
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267697279618
pKa (strongest acidic)
3.187119629455068
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Precursor

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-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "2-benzopyrans", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Coumarins and derivatives", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monocarboxylic acids and derivatives", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-o-glucuronide", "2-benzopyran", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Coumarin", "Glucuronic acid or derivatives", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxy acid", "Isocoumarin", "Lactone", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ellagic acid Urolithin C-3-glucuronidehumanplasma, urinegut microbiota metaboliteC19H16O11420.069261335 Publications
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