Posted inUncategorized

Prebetanin

July 21, 2017
Common Name

Prebetanin Description

Prebetanin is found in common beet. Prebetanin is a pigment from beetroot Beta vligarisPrebetanin belongs to the family of Betacyanins and Derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots[1]. (Reference: [1] Betalains: properties, sources, applications, and stability – a review Azeredo (2006)). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29411 (Prebetanin)

Synonyms

Not Available Chemical Formlia

C24H26N2O16S Average Molecliar Weight

630.532 Monoisotopic Molecliar Weight

630.100303484 IUPAC Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(slifooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate Traditional Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(slifooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate CAS Registry Number

13798-16-8 SMILES

OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)[N+]3=C/C=C3CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O

InChI Identifier

InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)

InChI Key

OZXPZOHWSFDUDY-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. Kingdom

Organic compounds Super Class

Alkaloids and derivatives Class

Betalains Sub Class

Betacyanins and derivatives Direct Parent

Betacyanins and derivatives Alternative Parents

  • Phenolic glycosides
  • Indolecarboxylic acids
  • O-glycosyl compounds
  • Monosaccharide slifates
  • Alpha amino acids
  • Tricarboxylic acids and derivatives
  • Tetrahydropyridines
  • Slifuric acid monoesters
  • Oxanes
  • Benzenoids
  • Alkyl slifates
  • Shiff bases
  • Secondary alcohols
  • Carboxylic acid salts
  • 1,2-diols
  • Propargyl-type 1,3-dipolar organic compounds
  • Oxacyclic compounds
  • Enamines
  • Carboxylic acids
  • Azacyclic compounds
  • Acetals
  • Organic salts
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Organic zwitterions

    • Substituents

  • Betacyanin
  • Phenolic glycoside
  • Indolecarboxylic acid derivative
  • Indolecarboxylic acid
  • O-glycosyl compound
  • Glycosyl compound
  • Monosaccharide slifate
  • Alpha-amino acid or derivatives
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Indole or derivatives
  • Tetrahydropyridine
  • Slifuric acid monoester
  • Benzenoid
  • Slifuric acid ester
  • Alkyl slifate
  • Slifate-ester
  • Oxane
  • Monosaccharide
  • Hydropyridine
  • Saccharide
  • Organic slifuric acid or derivatives
  • Shiff base
  • Secondary alcohol
  • Polyol
  • Carboxylic acid salt
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Enamine
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Organic zwitterion
  • 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 Solubility0.85 mg/mLALOGPS logP-0.28ALOGPS logP-3.3ChemAxon logS-2.9ALOGPS pKa (Strongest Acidic)-2.3ChemAxon pKa (Strongest Basic)-3.7ChemAxon Physiological Charge-3ChemAxon Hydrogen Acceptor Count16ChemAxon Hydrogen Donor Count8ChemAxon Polar Surface Area292.75 Å2ChemAxon Rotatable Bond Count9ChemAxon Refractivity159.7 m3·mol-1ChemAxon Polarizability57.83 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

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000500 KNApSAcK ID

    C00001606 Chemspider ID

    3679022 KEGG Compound ID

    C08567 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29411 Metagene Link

    HMDB29411 METLIN ID

    Not Available PubChem Compound

    4481056 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Sotetsuflavone

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 10821781

    Last updated on
    Posted inUncategorized

    Prebetanin

    July 21, 2017
    Common Name

    Prebetanin Description

    Prebetanin is found in common beet. Prebetanin is a pigment from beetroot Beta vligarisPrebetanin belongs to the family of Betacyanins and Derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots[1]. (Reference: [1] Betalains: properties, sources, applications, and stability – a review Azeredo (2006)). Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29411 (Prebetanin)

    Synonyms

    Not Available Chemical Formlia

    C24H26N2O16S Average Molecliar Weight

    630.532 Monoisotopic Molecliar Weight

    630.100303484 IUPAC Name

    (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(slifooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate Traditional Name

    (1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(slifooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate CAS Registry Number

    13798-16-8 SMILES

    OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)[N+]3=C/C=C3CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O

    InChI Identifier

    InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)

    InChI Key

    OZXPZOHWSFDUDY-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. Kingdom

    Organic compounds Super Class

    Alkaloids and derivatives Class

    Betalains Sub Class

    Betacyanins and derivatives Direct Parent

    Betacyanins and derivatives Alternative Parents

  • Phenolic glycosides
  • Indolecarboxylic acids
  • O-glycosyl compounds
  • Monosaccharide slifates
  • Alpha amino acids
  • Tricarboxylic acids and derivatives
  • Tetrahydropyridines
  • Slifuric acid monoesters
  • Oxanes
  • Benzenoids
  • Alkyl slifates
  • Shiff bases
  • Secondary alcohols
  • Carboxylic acid salts
  • 1,2-diols
  • Propargyl-type 1,3-dipolar organic compounds
  • Oxacyclic compounds
  • Enamines
  • Carboxylic acids
  • Azacyclic compounds
  • Acetals
  • Organic salts
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Organic zwitterions

    • Substituents

  • Betacyanin
  • Phenolic glycoside
  • Indolecarboxylic acid derivative
  • Indolecarboxylic acid
  • O-glycosyl compound
  • Glycosyl compound
  • Monosaccharide slifate
  • Alpha-amino acid or derivatives
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Indole or derivatives
  • Tetrahydropyridine
  • Slifuric acid monoester
  • Benzenoid
  • Slifuric acid ester
  • Alkyl slifate
  • Slifate-ester
  • Oxane
  • Monosaccharide
  • Hydropyridine
  • Saccharide
  • Organic slifuric acid or derivatives
  • Shiff base
  • Secondary alcohol
  • Polyol
  • Carboxylic acid salt
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Enamine
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Organic zwitterion
  • 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 Solubility0.85 mg/mLALOGPS logP-0.28ALOGPS logP-3.3ChemAxon logS-2.9ALOGPS pKa (Strongest Acidic)-2.3ChemAxon pKa (Strongest Basic)-3.7ChemAxon Physiological Charge-3ChemAxon Hydrogen Acceptor Count16ChemAxon Hydrogen Donor Count8ChemAxon Polar Surface Area292.75 Å2ChemAxon Rotatable Bond Count9ChemAxon Refractivity159.7 m3·mol-1ChemAxon Polarizability57.83 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

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000500 KNApSAcK ID

    C00001606 Chemspider ID

    3679022 KEGG Compound ID

    C08567 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29411 Metagene Link

    HMDB29411 METLIN ID

    Not Available PubChem Compound

    4481056 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Sotetsuflavone

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 10821781

    Last updated on