| Common Name |
hesperetin-7-O-glucuronide
| Description |
hesperetin-7-O-glucuronide is metabolite of the citrus fruit hesperitin.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29203 (hesperetin-7-O-glucuronide)
| Synonyms |
Not Available
| Chemical Formlia |
C21H22O12
| Average Molecliar Weight |
466.3922
| Monoisotopic Molecliar Weight |
466.111126168
| IUPAC Name |
3,4,5-trihydroxy-6-{[8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy}oxane-2-carboxylic acid
| Traditional Name |
3,4,5-trihydroxy-6-{[8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy}oxane-2-carboxylic acid
| CAS Registry Number |
Not Available
| SMILES |
COC1=CC=C(C=C1O)C1COC2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1
| InChI Identifier |
InChI=1S/C21H22O12/c1-29-12-3-2-8(4-10(12)22)14-7-30-18-11(23)5-9(6-13(18)32-14)31-21-17(26)15(24)16(25)19(33-21)20(27)28/h2-6,14-17,19,21-26H,7H2,1H3,(H,27,28)
| InChI Key |
PLNORHFXCFFTRD-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Benzodioxanes
| Direct Parent |
Phenylbenzo-1,4-dioxanes
| Alternative Parents |
Phenolic glycosides
O-glucuronides
O-glycosyl compounds
Benzo-1,4-dioxanes
Methoxyphenols
Phenoxy compounds
Anisoles
Methoxybenzenes
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Alkyl aryl ethers
Beta hydroxy acids and derivatives
Pyrans
Para dioxins
Oxanes
Monosaccharides
Secondary alcohols
Carboxylic acids
Oxacyclic compounds
Acetals
Polyols
Monocarboxylic acids and derivatives
Carbonyl compounds
Hydrocarbon derivatives
Organic oxides
| Substituents |
2-phenylbenzo-1,4-dioxane
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzo-1,4-dioxane
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Pyran
Monosaccharide
Para-dioxin
Oxane
Secondary alcohol
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Acetal
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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 Solubility1.55 mg/mLALOGPS
logP0.82ALOGPS
logP0.25ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.69ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area184.6 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity105.72 m3·mol-1ChemAxon
Polarizability43.94 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 |
HMDB29203
| Metagene Link |
HMDB29203
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: CC122
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 23415661
