Posted inUncategorized

Peonidin 3-(6-malonyl-glucoside)

July 21, 2017
Common Name

Peonidin 3-(6-malonyl-glucoside) Description

Peonidin 3-(6-malonyl-glucoside) is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Peonidin 3-(6-malonyl-glucoside) belongs to the family of Anthocyanins. These are organic compounds containing a flavyliumA ion or 2-phenylchromenylium based skeleton bound to a sugar. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29241 (Peonidin 3-(6''-malonyl-glucoside))

Synonyms

Value Source Peonidin 3-O-(6''-malonyl-glucoside)HMDB

Chemical Formlia

C25H25O14 Average Molecliar Weight

549.4576 Monoisotopic Molecliar Weight

549.124430508 IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium Traditional Name

3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium CAS Registry Number

Not Available SMILES

COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1

InChI Key

CKJPGRXYFVEMFF-WVXUANQFSA-O Chemical Taxonomy Description

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

Organic compounds Super Class

Phenylpropanoids and polyketides Class

Flavonoids Sub Class

Flavonoid glycosides Direct Parent

Anthocyanidin-3-O-glycosides Alternative Parents

  • Flavonoid-3-O-glycosides
  • 3-O-methylated flavonoids
  • 7-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • Anthocyanidins
  • O-glycosyl compounds
  • Methoxyphenols
  • 1-benzopyrans
  • Resorcinols
  • Methoxybenzenes
  • Anisoles
  • Alkyl aryl ethers
  • Oxanes
  • Monosaccharides
  • Dicarboxylic acids and derivatives
  • 1,3-dicarbonyl compounds
  • Heteroaromatic compounds
  • Secondary alcohols
  • Carboxylic acid esters
  • 1,2-diols
  • Oxacyclic compounds
  • Carboxylic acids
  • Acetals
  • Hydrocarbon derivatives
  • Organic cations

    • Substituents

  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • Methoxyflavonoid skeleton
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Anthocyanidin
  • O-glycosyl compound
  • Glycosyl compound
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Methoxybenzene
  • Resorcinol
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • Carboxylic acid ester
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic cation
  • 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 Solubility0.36 mg/mLALOGPS logP1.97ALOGPS logP0.71ChemAxon logS-3.2ALOGPS pKa (Strongest Acidic)3.29ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count12ChemAxon Hydrogen Donor Count7ChemAxon Polar Surface Area225.81 Å2ChemAxon Rotatable Bond Count9ChemAxon Refractivity136.24 m3·mol-1ChemAxon Polarizability52.32 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

    79 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000059 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

    HMDB29241 Metagene Link

    HMDB29241 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: N-563

    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: 24985890

    Last updated on
    Posted inUncategorized

    Peonidin 3-(6-malonyl-glucoside)

    July 21, 2017
    Common Name

    Peonidin 3-(6-malonyl-glucoside) Description

    Peonidin 3-(6-malonyl-glucoside) is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Peonidin 3-(6-malonyl-glucoside) belongs to the family of Anthocyanins. These are organic compounds containing a flavyliumA ion or 2-phenylchromenylium based skeleton bound to a sugar. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29241 (Peonidin 3-(6''-malonyl-glucoside))

    Synonyms

    Value Source Peonidin 3-O-(6''-malonyl-glucoside)HMDB

    Chemical Formlia

    C25H25O14 Average Molecliar Weight

    549.4576 Monoisotopic Molecliar Weight

    549.124430508 IUPAC Name

    3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium Traditional Name

    3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium CAS Registry Number

    Not Available SMILES

    COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

    InChI Identifier

    InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1

    InChI Key

    CKJPGRXYFVEMFF-WVXUANQFSA-O Chemical Taxonomy Description

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

    Organic compounds Super Class

    Phenylpropanoids and polyketides Class

    Flavonoids Sub Class

    Flavonoid glycosides Direct Parent

    Anthocyanidin-3-O-glycosides Alternative Parents

  • Flavonoid-3-O-glycosides
  • 3-O-methylated flavonoids
  • 7-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • Anthocyanidins
  • O-glycosyl compounds
  • Methoxyphenols
  • 1-benzopyrans
  • Resorcinols
  • Methoxybenzenes
  • Anisoles
  • Alkyl aryl ethers
  • Oxanes
  • Monosaccharides
  • Dicarboxylic acids and derivatives
  • 1,3-dicarbonyl compounds
  • Heteroaromatic compounds
  • Secondary alcohols
  • Carboxylic acid esters
  • 1,2-diols
  • Oxacyclic compounds
  • Carboxylic acids
  • Acetals
  • Hydrocarbon derivatives
  • Organic cations

    • Substituents

  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • Methoxyflavonoid skeleton
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Anthocyanidin
  • O-glycosyl compound
  • Glycosyl compound
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Methoxybenzene
  • Resorcinol
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • Carboxylic acid ester
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic cation
  • 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 Solubility0.36 mg/mLALOGPS logP1.97ALOGPS logP0.71ChemAxon logS-3.2ALOGPS pKa (Strongest Acidic)3.29ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count12ChemAxon Hydrogen Donor Count7ChemAxon Polar Surface Area225.81 Å2ChemAxon Rotatable Bond Count9ChemAxon Refractivity136.24 m3·mol-1ChemAxon Polarizability52.32 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

    79 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000059 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

    HMDB29241 Metagene Link

    HMDB29241 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: N-563

    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: 24985890

    Last updated on