Posted inUncategorized

Kaempferol 3-O-arabinoside

July 21, 2017
Common Name

Kaempferol 3-O-arabinoside Description

Kaempferol 3-O-arabinoside is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Kaempferol 3-O-arabinoside belongs to the family of Flavonols. These are compounds that has the 3-hydroxyflavone backbone. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29261 (Kaempferol 3-O-arabinoside)

Synonyms

Not Available Chemical Formlia

C20H18O10 Average Molecliar Weight

418.3509 Monoisotopic Molecliar Weight

418.089996796 IUPAC Name

3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one Traditional Name

3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CAS Registry Number

Not Available SMILES

OC[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20+/m0/s1

InChI Key

POQICXMTUPVZMX-BQCJVYABSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kingdom

Organic compounds Super Class

Phenylpropanoids and polyketides Class

Flavonoids Sub Class

Flavonoid glycosides Direct Parent

Flavonoid-3-O-glycosides Alternative Parents

  • Flavones
  • 7-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • O-glycosyl compounds
  • Chromones
  • Resorcinols
  • Pyranones and derivatives
  • Monosaccharides
  • Vinylogous acids
  • Oxolanes
  • Heteroaromatic compounds
  • Secondary alcohols
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Flavonoid-3-o-glycoside
  • Hydroxyflavonoid
  • Flavone
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Resorcinol
  • Pyranone
  • Phenol
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxolane
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility1.02 mg/mLALOGPS logP0.99ALOGPS logP0.79ChemAxon logS-2.6ALOGPS pKa (Strongest Acidic)6.43ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count10ChemAxon Hydrogen Donor Count6ChemAxon Polar Surface Area166.14 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity101.33 m3·mol-1ChemAxon Polarizability39.48 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

  • 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

    329 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000169 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

    HMDB29261 Metagene Link

    HMDB29261 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: amyloid P-IN-1

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

    PMID: 10462127

    Last updated on
    Posted inUncategorized

    Kaempferol 3-O-arabinoside

    July 21, 2017
    Common Name

    Kaempferol 3-O-arabinoside Description

    Kaempferol 3-O-arabinoside is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Kaempferol 3-O-arabinoside belongs to the family of Flavonols. These are compounds that has the 3-hydroxyflavone backbone. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29261 (Kaempferol 3-O-arabinoside)

    Synonyms

    Not Available Chemical Formlia

    C20H18O10 Average Molecliar Weight

    418.3509 Monoisotopic Molecliar Weight

    418.089996796 IUPAC Name

    3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one Traditional Name

    3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CAS Registry Number

    Not Available SMILES

    OC[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

    InChI Identifier

    InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20+/m0/s1

    InChI Key

    POQICXMTUPVZMX-BQCJVYABSA-N Chemical Taxonomy Description

    This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kingdom

    Organic compounds Super Class

    Phenylpropanoids and polyketides Class

    Flavonoids Sub Class

    Flavonoid glycosides Direct Parent

    Flavonoid-3-O-glycosides Alternative Parents

  • Flavones
  • 7-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • O-glycosyl compounds
  • Chromones
  • Resorcinols
  • Pyranones and derivatives
  • Monosaccharides
  • Vinylogous acids
  • Oxolanes
  • Heteroaromatic compounds
  • Secondary alcohols
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Flavonoid-3-o-glycoside
  • Hydroxyflavonoid
  • Flavone
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Resorcinol
  • Pyranone
  • Phenol
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxolane
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility1.02 mg/mLALOGPS logP0.99ALOGPS logP0.79ChemAxon logS-2.6ALOGPS pKa (Strongest Acidic)6.43ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count10ChemAxon Hydrogen Donor Count6ChemAxon Polar Surface Area166.14 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity101.33 m3·mol-1ChemAxon Polarizability39.48 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

  • 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

    329 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000169 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

    HMDB29261 Metagene Link

    HMDB29261 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: amyloid P-IN-1

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

    PMID: 10462127

    Last updated on