Posted inUncategorized

Pinotin A

July 21, 2017
Common Name

Pinotin A Description

Pinotin A is found in common grape. Pinotin A is isolated from red wine including Pinotage (CCD) Pinotin A 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 HMDB29240 (Pinotin A)

Synonyms

Value Source Malvidin 3-glucoside-4-vinylcatecholHMDB Malvidin 3-O-glucoside caffeic acidHMDB Malvidin 3-O-glucoside caffeic adductHMDB

Chemical Formlia

C31H29O14 Average Molecliar Weight

625.5536 Monoisotopic Molecliar Weight

625.155730636 IUPAC Name

7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium Traditional Name

7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium CAS Registry Number

663910-41-6 SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C(O)=C1)=CC(O)=C2

InChI Identifier

InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1

InChI Key

RFTHDRVOYDHSOC-BGXVWEPQSA-O Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as proanthocyanidins. These are moleclies containing an oligomeric moiety of C4-C8 and/or C4-C6 and/or C2-C7 oligo/polymers of flavan-3-ols. Kingdom

Organic compounds Super Class

Phenylpropanoids and polyketides Class

Tannins Sub Class

Proanthocyanidins Direct Parent

Proanthocyanidins Alternative Parents

  • Biflavonoids and polyflavonoids
  • Anthocyanidin-3-O-glycosides
  • Flavonoid-3-O-glycosides
  • 3-O-methylated flavonoids
  • 7-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • 3-hydroxyflavonoids
  • Anthocyanidins
  • O-glycosyl compounds
  • Methoxyphenols
  • Dimethoxybenzenes
  • 1-benzopyrans
  • Catechols
  • Anisoles
  • Alkyl aryl ethers
  • Oxanes
  • Monosaccharides
  • Heteroaromatic compounds
  • Secondary alcohols
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives
  • Organic cations

    • Substituents

  • Proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Anthocyanin
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • Flavonoid o-glycoside
  • Methoxyflavonoid skeleton
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Anthocyanidin
  • O-glycosyl compound
  • Glycosyl compound
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Methoxybenzene
  • Phenol ether
  • 1,2-diphenol
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • 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

  • 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 Solubility0.1 mg/mLALOGPS logP2.63ALOGPS logP0.99ChemAxon logS-3.8ALOGPS pKa (Strongest Acidic)2.72ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count13ChemAxon Hydrogen Donor Count8ChemAxon Polar Surface Area221.13 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity164.73 m3·mol-1ChemAxon Polarizability61.84 Å3ChemAxon Number of Rings6ChemAxon 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

  • 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

    72 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000052 KNApSAcK ID

    C00011188 Chemspider ID

    10286568 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29240 Metagene Link

    HMDB29240 METLIN ID

    Not Available PubChem Compound

    21674154 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Pamapimod

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. de Villiers A, Vanhoenacker G, Majek P, Sandra P: Determination of anthocyanins in wine by direct injection liquid chromatography-diode array detection-mass spectrometry and classification of wines using discriminant analysis. J Chromatogr A. 2004 Oct 29;1054(1-2):195-204. [PubMed:15553144 ]

    PMID: 9225286

    Last updated on
    Posted inUncategorized

    Pinotin A

    July 21, 2017
    Common Name

    Pinotin A Description

    Pinotin A is found in common grape. Pinotin A is isolated from red wine including Pinotage (CCD) Pinotin A 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 HMDB29240 (Pinotin A)

    Synonyms

    Value Source Malvidin 3-glucoside-4-vinylcatecholHMDB Malvidin 3-O-glucoside caffeic acidHMDB Malvidin 3-O-glucoside caffeic adductHMDB

    Chemical Formlia

    C31H29O14 Average Molecliar Weight

    625.5536 Monoisotopic Molecliar Weight

    625.155730636 IUPAC Name

    7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium Traditional Name

    7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium CAS Registry Number

    663910-41-6 SMILES

    COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C(O)=C1)=CC(O)=C2

    InChI Identifier

    InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1

    InChI Key

    RFTHDRVOYDHSOC-BGXVWEPQSA-O Chemical Taxonomy Description

    This compound belongs to the class of organic compounds known as proanthocyanidins. These are moleclies containing an oligomeric moiety of C4-C8 and/or C4-C6 and/or C2-C7 oligo/polymers of flavan-3-ols. Kingdom

    Organic compounds Super Class

    Phenylpropanoids and polyketides Class

    Tannins Sub Class

    Proanthocyanidins Direct Parent

    Proanthocyanidins Alternative Parents

  • Biflavonoids and polyflavonoids
  • Anthocyanidin-3-O-glycosides
  • Flavonoid-3-O-glycosides
  • 3-O-methylated flavonoids
  • 7-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • 3-hydroxyflavonoids
  • Anthocyanidins
  • O-glycosyl compounds
  • Methoxyphenols
  • Dimethoxybenzenes
  • 1-benzopyrans
  • Catechols
  • Anisoles
  • Alkyl aryl ethers
  • Oxanes
  • Monosaccharides
  • Heteroaromatic compounds
  • Secondary alcohols
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives
  • Organic cations

    • Substituents

  • Proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Anthocyanin
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • Flavonoid o-glycoside
  • Methoxyflavonoid skeleton
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Anthocyanidin
  • O-glycosyl compound
  • Glycosyl compound
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Methoxybenzene
  • Phenol ether
  • 1,2-diphenol
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • 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

  • 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 Solubility0.1 mg/mLALOGPS logP2.63ALOGPS logP0.99ChemAxon logS-3.8ALOGPS pKa (Strongest Acidic)2.72ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count13ChemAxon Hydrogen Donor Count8ChemAxon Polar Surface Area221.13 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity164.73 m3·mol-1ChemAxon Polarizability61.84 Å3ChemAxon Number of Rings6ChemAxon 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

  • 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

    72 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000052 KNApSAcK ID

    C00011188 Chemspider ID

    10286568 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29240 Metagene Link

    HMDB29240 METLIN ID

    Not Available PubChem Compound

    21674154 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Pamapimod

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. de Villiers A, Vanhoenacker G, Majek P, Sandra P: Determination of anthocyanins in wine by direct injection liquid chromatography-diode array detection-mass spectrometry and classification of wines using discriminant analysis. J Chromatogr A. 2004 Oct 29;1054(1-2):195-204. [PubMed:15553144 ]

    PMID: 9225286

    Last updated on