Posted inUncategorized

Phloretin xylosyl-galactoside

July 21, 2017
Common Name

Phloretin xylosyl-galactoside Description

Phloretin xylosyl-galactoside is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Phloretin xylosyl-galactoside belongs to the family of Chalcone- and Dihydroachalcone O-Glycosides. These are compounds containing a glycosylated chalcone or dihydrochalcone moiety. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29252 (Phloretin xylosyl-galactoside)

Synonyms

Not Available Chemical Formlia

C26H32O14 Average Molecliar Weight

568.5239 Monoisotopic Molecliar Weight

568.179205732 IUPAC Name

1-(2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one Traditional Name

1-(2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one CAS Registry Number

Not Available SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20+,21+,22+,23-,24-,25+,26-/m1/s1

InChI Key

ZPVXZDCYCDBKAJ-UZIOSSNQSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Kingdom

Organic compounds Super Class

Phenylpropanoids and polyketides Class

Flavonoids Sub Class

Flavonoid glycosides Direct Parent

Flavonoid O-glycosides Alternative Parents

  • Phenolic glycosides
  • Cinnamylphenols
  • 2-Hydroxy-dihydrochalcones
  • O-glycosyl compounds
  • Disaccharides
  • Butyrophenones
  • Acylphloroglucinols and derivatives
  • Acetophenones
  • Resorcinols
  • Phenol ethers
  • Benzoyl derivatives
  • Aryl alkyl ketones
  • Oxanes
  • Vinylogous acids
  • Oxolanes
  • Secondary alcohols
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Flavonoid o-glycoside
  • Chalcone or dihydrochalcone
  • Phenolic glycoside
  • Cinnamylphenol
  • 2'-hydroxy-dihydrochalcone
  • Linear 1,3-diarylpropanoid
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Butyrophenone
  • Acylphloroglucinol derivative
  • Phloroglucinol derivative
  • Benzenetriol
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Resorcinol
  • Phenol ether
  • Benzoyl
  • Phenol
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Oxolane
  • Secondary alcohol
  • Ketone
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic 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 Point263.5 °CNot Available Boiling PointNot AvailableNot Available Water Solubility0.123 mg/mL at 16 °CNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility2.78 mg/mLALOGPS logP-0.29ALOGPS logP-0.16ChemAxon logS-2.3ALOGPS pKa (Strongest Acidic)7.89ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count14ChemAxon Hydrogen Donor Count9ChemAxon Polar Surface Area236.06 Å2ChemAxon Rotatable Bond Count10ChemAxon Refractivity132.3 m3·mol-1ChemAxon Polarizability55.18 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

    110 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000083 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

    HMDB29252 Metagene Link

    HMDB29252 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Ospemifene

    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: 2402303

    Last updated on
    Posted inUncategorized

    Phloretin xylosyl-galactoside

    July 21, 2017
    Common Name

    Phloretin xylosyl-galactoside Description

    Phloretin xylosyl-galactoside is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Phloretin xylosyl-galactoside belongs to the family of Chalcone- and Dihydroachalcone O-Glycosides. These are compounds containing a glycosylated chalcone or dihydrochalcone moiety. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29252 (Phloretin xylosyl-galactoside)

    Synonyms

    Not Available Chemical Formlia

    C26H32O14 Average Molecliar Weight

    568.5239 Monoisotopic Molecliar Weight

    568.179205732 IUPAC Name

    1-(2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one Traditional Name

    1-(2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one CAS Registry Number

    Not Available SMILES

    OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O

    InChI Identifier

    InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20+,21+,22+,23-,24-,25+,26-/m1/s1

    InChI Key

    ZPVXZDCYCDBKAJ-UZIOSSNQSA-N Chemical Taxonomy Description

    This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Kingdom

    Organic compounds Super Class

    Phenylpropanoids and polyketides Class

    Flavonoids Sub Class

    Flavonoid glycosides Direct Parent

    Flavonoid O-glycosides Alternative Parents

  • Phenolic glycosides
  • Cinnamylphenols
  • 2-Hydroxy-dihydrochalcones
  • O-glycosyl compounds
  • Disaccharides
  • Butyrophenones
  • Acylphloroglucinols and derivatives
  • Acetophenones
  • Resorcinols
  • Phenol ethers
  • Benzoyl derivatives
  • Aryl alkyl ketones
  • Oxanes
  • Vinylogous acids
  • Oxolanes
  • Secondary alcohols
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Flavonoid o-glycoside
  • Chalcone or dihydrochalcone
  • Phenolic glycoside
  • Cinnamylphenol
  • 2'-hydroxy-dihydrochalcone
  • Linear 1,3-diarylpropanoid
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Butyrophenone
  • Acylphloroglucinol derivative
  • Phloroglucinol derivative
  • Benzenetriol
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Resorcinol
  • Phenol ether
  • Benzoyl
  • Phenol
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Oxolane
  • Secondary alcohol
  • Ketone
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic 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 Point263.5 °CNot Available Boiling PointNot AvailableNot Available Water Solubility0.123 mg/mL at 16 °CNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility2.78 mg/mLALOGPS logP-0.29ALOGPS logP-0.16ChemAxon logS-2.3ALOGPS pKa (Strongest Acidic)7.89ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count14ChemAxon Hydrogen Donor Count9ChemAxon Polar Surface Area236.06 Å2ChemAxon Rotatable Bond Count10ChemAxon Refractivity132.3 m3·mol-1ChemAxon Polarizability55.18 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

    110 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000083 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

    HMDB29252 Metagene Link

    HMDB29252 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Ospemifene

    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: 2402303

    Last updated on