Posted inUncategorized

naringenin-7-O-glucuronide

July 21, 2017
Common Name

naringenin-7-O-glucuronide Description

Naringenin-7-O-glucuronide is an orange/orange juice metabolite in urine. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29209 (naringenin-7-O-glucuronide)

Synonyms

Not Available Chemical Formlia

C21H20O11 Average Molecliar Weight

448.3769 Monoisotopic Molecliar Weight

448.100561482 IUPAC Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid Traditional Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid CAS Registry Number

Not Available SMILES

OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)

InChI Key

BDCRTIDKZGEVEN-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Kingdom

Chemical entities Super Class

Organic compounds Class

Phenylpropanoids and polyketides Sub Class

Flavonoids Direct Parent

Flavonoid-7-O-glucuronides Alternative Parents

  • Flavonoid-7-O-glycosides
  • Flavanones
  • 5-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • Phenolic glycosides
  • O-glucuronides
  • O-glycosyl compounds
  • Chromones
  • Aryl alkyl ketones
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Alkyl aryl ethers
  • Beta hydroxy acids and derivatives
  • Benzene and substituted derivatives
  • Monosaccharides
  • Pyrans
  • Oxanes
  • Vinylogous acids
  • Secondary alcohols
  • Polyols
  • Oxacyclic compounds
  • Carboxylic acids
  • Acetals
  • Monocarboxylic acids and derivatives
  • Hydrocarbon derivatives
  • Organic oxides

    • Substituents

  • Flavonoid-7-o-glucuronide
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavanone
  • Flavan
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Aryl alkyl ketone
  • Aryl ketone
  • Beta-hydroxy acid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Monosaccharide
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Polyol
  • Acetal
  • Ether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility1.69 mg/mLALOGPS logP0.65ALOGPS logP0.89ChemAxon logS-2.4ALOGPS pKa (Strongest Acidic)2.73ChemAxon pKa (Strongest Basic)-3.7ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count11ChemAxon Hydrogen Donor Count6ChemAxon Polar Surface Area183.21 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity103.3 m3·mol-1ChemAxon Polarizability42.89 Å3ChemAxon Number of Rings4ChemAxon Bioavailability0ChemAxon 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

    Biofluid Status Value Age Sex Condition Reference Details 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

    HMDB29209 Metagene Link

    HMDB29209 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: ML348

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 20711186

    Last updated on
    Posted inUncategorized

    naringenin-7-O-glucuronide

    July 21, 2017
    Common Name

    naringenin-7-O-glucuronide Description

    Naringenin-7-O-glucuronide is an orange/orange juice metabolite in urine. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29209 (naringenin-7-O-glucuronide)

    Synonyms

    Not Available Chemical Formlia

    C21H20O11 Average Molecliar Weight

    448.3769 Monoisotopic Molecliar Weight

    448.100561482 IUPAC Name

    3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid Traditional Name

    3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid CAS Registry Number

    Not Available SMILES

    OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=O

    InChI Identifier

    InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)

    InChI Key

    BDCRTIDKZGEVEN-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Phenylpropanoids and polyketides Sub Class

    Flavonoids Direct Parent

    Flavonoid-7-O-glucuronides Alternative Parents

  • Flavonoid-7-O-glycosides
  • Flavanones
  • 5-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • Phenolic glycosides
  • O-glucuronides
  • O-glycosyl compounds
  • Chromones
  • Aryl alkyl ketones
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Alkyl aryl ethers
  • Beta hydroxy acids and derivatives
  • Benzene and substituted derivatives
  • Monosaccharides
  • Pyrans
  • Oxanes
  • Vinylogous acids
  • Secondary alcohols
  • Polyols
  • Oxacyclic compounds
  • Carboxylic acids
  • Acetals
  • Monocarboxylic acids and derivatives
  • Hydrocarbon derivatives
  • Organic oxides

    • Substituents

  • Flavonoid-7-o-glucuronide
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavanone
  • Flavan
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Aryl alkyl ketone
  • Aryl ketone
  • Beta-hydroxy acid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Monosaccharide
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Polyol
  • Acetal
  • Ether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility1.69 mg/mLALOGPS logP0.65ALOGPS logP0.89ChemAxon logS-2.4ALOGPS pKa (Strongest Acidic)2.73ChemAxon pKa (Strongest Basic)-3.7ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count11ChemAxon Hydrogen Donor Count6ChemAxon Polar Surface Area183.21 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity103.3 m3·mol-1ChemAxon Polarizability42.89 Å3ChemAxon Number of Rings4ChemAxon Bioavailability0ChemAxon 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

    Biofluid Status Value Age Sex Condition Reference Details 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

    HMDB29209 Metagene Link

    HMDB29209 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: ML348

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 20711186

    Last updated on