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Formononetin 7-(6-malonylglucoside)

July 21, 2017
Common Name

Formononetin 7-(6-malonylglucoside) Description

Formononetin 7-(6-malonylglucoside) is found in chickpea. Formononetin 7-(6-malonylglucoside) is isolated from leaves of Trifolium pratense (red clover) Formononetin 7-(6-malonylglucoside) belongs to the family of Flavonoid O-Glycosides. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29493 (Formononetin 7-(6''-malonylglucoside))

Synonyms

Value Source Formononetin 7-O-(6''-malonylglucoside)HMDB Formononetin 7-O-glucoside-6''-malonateHMDB

Chemical Formlia

C25H24O12 Average Molecliar Weight

516.4509 Monoisotopic Molecliar Weight

516.126776232 IUPAC Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid Traditional Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid CAS Registry Number

34232-16-1 SMILES

COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O

InChI Identifier

InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)

InChI Key

RDTAGQKYPGLCBK-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Kingdom

Chemical entities Super Class

Organic compounds Class

Phenylpropanoids and polyketides Sub Class

Isoflavonoids Direct Parent

Isoflavonoid O-glycosides Alternative Parents

  • 4-O-methylisoflavones
  • Isoflavones
  • Phenolic glycosides
  • O-glycosyl compounds
  • Chromones
  • Phenoxy compounds
  • Anisoles
  • Methoxybenzenes
  • Pyranones and derivatives
  • Alkyl aryl ethers
  • 1,3-dicarbonyl compounds
  • Oxanes
  • Monosaccharides
  • Dicarboxylic acids and derivatives
  • Heteroaromatic compounds
  • Secondary alcohols
  • Carboxylic acid esters
  • Polyols
  • Oxacyclic compounds
  • Acetals
  • Carboxylic acids
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Isoflavonoid o-glycoside
  • Isoflavonoid-7-o-glycoside
  • 4p-o-methylisoflavone
  • Isoflavone
  • Phenolic glycoside
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Monosaccharide
  • Pyran
  • Oxane
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available 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 Solubility0.27 mg/mLALOGPS logP0.97ALOGPS logP0.94ChemAxon logS-3.3ALOGPS pKa (Strongest Acidic)3.38ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count11ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area178.28 Å2ChemAxon Rotatable Bond Count9ChemAxon Refractivity121.82 m3·mol-1ChemAxon Polarizability50.39 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

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available 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

    FDB000626 KNApSAcK ID

    C00010083 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29493 Metagene Link

    HMDB29493 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: SMER28

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 10598036

    Last updated on
    Posted inUncategorized

    Formononetin 7-(6-malonylglucoside)

    July 21, 2017
    Common Name

    Formononetin 7-(6-malonylglucoside) Description

    Formononetin 7-(6-malonylglucoside) is found in chickpea. Formononetin 7-(6-malonylglucoside) is isolated from leaves of Trifolium pratense (red clover) Formononetin 7-(6-malonylglucoside) belongs to the family of Flavonoid O-Glycosides. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin). Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29493 (Formononetin 7-(6''-malonylglucoside))

    Synonyms

    Value Source Formononetin 7-O-(6''-malonylglucoside)HMDB Formononetin 7-O-glucoside-6''-malonateHMDB

    Chemical Formlia

    C25H24O12 Average Molecliar Weight

    516.4509 Monoisotopic Molecliar Weight

    516.126776232 IUPAC Name

    3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid Traditional Name

    3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid CAS Registry Number

    34232-16-1 SMILES

    COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O

    InChI Identifier

    InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)

    InChI Key

    RDTAGQKYPGLCBK-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Phenylpropanoids and polyketides Sub Class

    Isoflavonoids Direct Parent

    Isoflavonoid O-glycosides Alternative Parents

  • 4-O-methylisoflavones
  • Isoflavones
  • Phenolic glycosides
  • O-glycosyl compounds
  • Chromones
  • Phenoxy compounds
  • Anisoles
  • Methoxybenzenes
  • Pyranones and derivatives
  • Alkyl aryl ethers
  • 1,3-dicarbonyl compounds
  • Oxanes
  • Monosaccharides
  • Dicarboxylic acids and derivatives
  • Heteroaromatic compounds
  • Secondary alcohols
  • Carboxylic acid esters
  • Polyols
  • Oxacyclic compounds
  • Acetals
  • Carboxylic acids
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Isoflavonoid o-glycoside
  • Isoflavonoid-7-o-glycoside
  • 4p-o-methylisoflavone
  • Isoflavone
  • Phenolic glycoside
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Monosaccharide
  • Pyran
  • Oxane
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available 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 Solubility0.27 mg/mLALOGPS logP0.97ALOGPS logP0.94ChemAxon logS-3.3ALOGPS pKa (Strongest Acidic)3.38ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count11ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area178.28 Å2ChemAxon Rotatable Bond Count9ChemAxon Refractivity121.82 m3·mol-1ChemAxon Polarizability50.39 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

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available 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

    FDB000626 KNApSAcK ID

    C00010083 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29493 Metagene Link

    HMDB29493 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: SMER28

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 10598036

    Last updated on