| Common Name |
Urolithin A-3-O-glucuronide
| Description |
Urolithin A glucuronide is a biomarker of nut consumption in urine.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29222 (Urolithin A-3-O-glucuronide)
| Synonyms |
| Value |
Source |
Urolithin a-O-glucuronideHMDB
| Chemical Formlia |
C19H16O10
| Average Molecliar Weight |
404.3243
| Monoisotopic Molecliar Weight |
404.074346732
| IUPAC Name |
3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
| Traditional Name |
3,4,5-trihydroxy-6-({8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
| CAS Registry Number |
Not Available
| SMILES |
OC1C(O)C(OC2=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O
| InChI Identifier |
InChI=1S/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)
| InChI Key |
KXBXNRJGUDTJQS-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
Phenolic glycosides
| Alternative Parents |
O-glucuronides
Coumarins and derivatives
Isocoumarins and derivatives
O-glycosyl compounds
2-benzopyrans
1-benzopyrans
Pyranones and derivatives
1-hydroxy-2-unsubstituted benzenoids
Beta hydroxy acids and derivatives
Oxanes
Monosaccharides
Heteroaromatic compounds
Lactones
Secondary alcohols
Polyols
Monocarboxylic acids and derivatives
Carboxylic acids
Acetals
Oxacyclic compounds
Carbonyl compounds
Hydrocarbon derivatives
Organic oxides
| Substituents |
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Coumarin
Isocoumarin
O-glycosyl compound
2-benzopyran
1-benzopyran
Benzopyran
Pyranone
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Acetal
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Detected but not Quantified
| Origin |
Not Available
| Biofunction |
Waste products
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.87 mg/mLALOGPS
logP0.56ALOGPS
logP0.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.91 m3·mol-1ChemAxon
Polarizability37.93 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Blood
Urine
| Tissue Location |
Kidney
Liver
| Pathways |
Not Available
| Normal Concentrations |
BloodExpected but not Quantified Not AvailableNot AvailableNormal
details
UrineDetected but not Quantified Adlit (>18 years old)Male
Normal
22827565
details
|
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29222
| Metagene Link |
HMDB29222
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: KPT-8602 (Z-isomer)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 17552992
