Posted inUncategorized

Pigment A aglycone

July 21, 2017
Common Name

Pigment A aglycone Description

Pigment A aglycone is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Pigment A aglycone belongs to the family of Anthocyanidins. These are sugar-free counterparts of anthocyaninsA based on theA flavyliumA ion or 2-phenylchromenylium ion[1]. (Reference: [1] Wikipedia: en.wikipedia.org/wiki/Anthocyanidin). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29250 (Pigment A aglycone)

Synonyms

Value Source Malvidin 4-vinylphenolHMDB

Chemical Formlia

C25H19O8 Average Molecliar Weight

447.4136 Monoisotopic Molecliar Weight

447.107992584 IUPAC Name

4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium Traditional Name

4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium CAS Registry Number

Not Available SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C=C1)=CC(O)=C2

InChI Identifier

InChI=1S/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11H,1-2H3,(H3-,26,27,28,29)/p+1

InChI Key

PDRWPABNSNPHHW-UHFFFAOYSA-O Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Kingdom

Organic compounds Super Class

Phenylpropanoids and polyketides Class

Flavonoids Sub Class

O-methylated flavonoids Direct Parent

3-O-methylated flavonoids Alternative Parents

  • 7-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • 3-hydroxyflavonoids
  • Anthocyanidins
  • Methoxyphenols
  • Dimethoxybenzenes
  • 1-benzopyrans
  • Anisoles
  • Alkyl aryl ethers
  • Heteroaromatic compounds
  • Oxacyclic compounds
  • Hydrocarbon derivatives
  • Organic cations

    • Substituents

  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Anthocyanidin
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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

  • Membrane

    • 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 Solubility0.0039 mg/mLALOGPS logP4.29ALOGPS logP3.94ChemAxon logS-5.1ALOGPS pKa (Strongest Acidic)2.53ChemAxon pKa (Strongest Basic)-4.5ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area121.75 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity130.61 m3·mol-1ChemAxon Polarizability46.57 Å3ChemAxon Number of Rings5ChemAxon 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

  • Membrane

    • 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

    100 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000080 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

    HMDB29250 Metagene Link

    HMDB29250 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Lycorine (hydrochloride)

    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: 18669621

    Last updated on
    Posted inUncategorized

    Pigment A aglycone

    July 21, 2017
    Common Name

    Pigment A aglycone Description

    Pigment A aglycone is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Pigment A aglycone belongs to the family of Anthocyanidins. These are sugar-free counterparts of anthocyaninsA based on theA flavyliumA ion or 2-phenylchromenylium ion[1]. (Reference: [1] Wikipedia: en.wikipedia.org/wiki/Anthocyanidin). Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29250 (Pigment A aglycone)

    Synonyms

    Value Source Malvidin 4-vinylphenolHMDB

    Chemical Formlia

    C25H19O8 Average Molecliar Weight

    447.4136 Monoisotopic Molecliar Weight

    447.107992584 IUPAC Name

    4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium Traditional Name

    4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium CAS Registry Number

    Not Available SMILES

    COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C=C1)=CC(O)=C2

    InChI Identifier

    InChI=1S/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11H,1-2H3,(H3-,26,27,28,29)/p+1

    InChI Key

    PDRWPABNSNPHHW-UHFFFAOYSA-O Chemical Taxonomy Description

    This compound belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Kingdom

    Organic compounds Super Class

    Phenylpropanoids and polyketides Class

    Flavonoids Sub Class

    O-methylated flavonoids Direct Parent

    3-O-methylated flavonoids Alternative Parents

  • 7-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • 3-hydroxyflavonoids
  • Anthocyanidins
  • Methoxyphenols
  • Dimethoxybenzenes
  • 1-benzopyrans
  • Anisoles
  • Alkyl aryl ethers
  • Heteroaromatic compounds
  • Oxacyclic compounds
  • Hydrocarbon derivatives
  • Organic cations

    • Substituents

  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Anthocyanidin
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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

  • Membrane

    • 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 Solubility0.0039 mg/mLALOGPS logP4.29ALOGPS logP3.94ChemAxon logS-5.1ALOGPS pKa (Strongest Acidic)2.53ChemAxon pKa (Strongest Basic)-4.5ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area121.75 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity130.61 m3·mol-1ChemAxon Polarizability46.57 Å3ChemAxon Number of Rings5ChemAxon 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

  • Membrane

    • 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

    100 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000080 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

    HMDB29250 Metagene Link

    HMDB29250 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Lycorine (hydrochloride)

    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: 18669621

    Last updated on