| Common Name |
Quercetin-3-glucuronide
| Description |
Quercetin 3-glucuronide is a metabolite of the dietary flavonols found in plasma and urine.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29213 (Quercetin-3'-glucuronide)
| Synonyms |
| Value |
Source |
Quercetin-3'-O-glucuronideHMDB
| Chemical Formlia |
C21H20O13
| Average Molecliar Weight |
480.3757
| Monoisotopic Molecliar Weight |
480.090390726
| IUPAC Name |
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid
| Traditional Name |
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid
| CAS Registry Number |
Not Available
| SMILES |
OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O
| InChI Identifier |
InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31)
| InChI Key |
HXJMVCQRRSNMPB-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
Flavonoid O-glucuronides
| Alternative Parents |
3-hydroxyflavonoids
4-hydroxyflavonoids
5-hydroxyflavonoids
7-hydroxyflavonoids
Flavanonols
Phenolic glycosides
O-glucuronides
Chromones
O-glycosyl compounds
Phenoxy compounds
Phenol ethers
Aryl alkyl ketones
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Alkyl aryl ethers
Beta hydroxy acids and derivatives
Oxanes
Pyrans
Monosaccharides
Vinylogous acids
Secondary alcohols
Oxacyclic compounds
Carboxylic acids
Acetals
Polyols
Monocarboxylic acids and derivatives
Organic oxides
Hydrocarbon derivatives
| Substituents |
Flavonoid-3p-o-glucuronide
Hydroxyflavonoid
Flavanone
Flavanonol
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
Chromone
O-glycosyl compound
1-benzopyran
Benzopyran
Chromane
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monosaccharide
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected 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 Solubility3.7 mg/mLALOGPS
logP0.38ALOGPS
logP-0.13ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area223.67 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity106.62 m3·mol-1ChemAxon
Polarizability44 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not 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
UrineExpected but not Quantified Not AvailableNot AvailableNormal
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 |
HMDB29213
| Metagene Link |
HMDB29213
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Procyanidin B2
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 20969567
