Posted inUncategorized

Betanin

July 21, 2017
Common Name

Betanin Description

Isobetanin is found in red beetroot. Minor congener of Betanin, e.g. from beetroot and Amaranthus speciesBetanin 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 HMDB29408 (Betanin)

Synonyms

Value Source BetanineHMDB e162HMDB PhytolaccaninHMDB Betalain pigmentsMeSH

Chemical Formlia

C24H26N2O13 Average Molecliar Weight

550.4688 Monoisotopic Molecliar Weight

550.143488928 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-(hydroxymethyl)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-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate CAS Registry Number

7659-95-2 SMILES

OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)[N+]3=C/C=C3CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)

InChI Key

DHHFDKNIEVKVKS-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities 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

Chemical entities Super Class

Organic compounds Class

Alkaloids and derivatives Sub Class

Betalains Direct Parent

Betacyanins and derivatives Alternative Parents

  • Phenolic glycosides
  • Hexoses
  • Indolecarboxylic acids
  • O-glycosyl compounds
  • Alpha amino acids
  • Tricarboxylic acids and derivatives
  • Tetrahydropyridines
  • 1-hydroxy-2-unsubstituted benzenoids
  • Oxanes
  • Shiff bases
  • Secondary alcohols
  • Amino acids
  • Carboxylic acid salts
  • Propargyl-type 1,3-dipolar organic compounds
  • Acetals
  • Polyols
  • Azacyclic compounds
  • Oxacyclic compounds
  • Carboxylic acids
  • Dialkylamines
  • Enamines
  • Primary alcohols
  • Carbonyl compounds
  • Organopnictogen compounds
  • Hydrocarbon derivatives
  • Organic zwitterions
  • Organic salts
  • Organic oxides

    • Substituents

  • Betacyanin
  • Phenolic glycoside
  • Hexose monosaccharide
  • Indolecarboxylic acid
  • Indolecarboxylic acid derivative
  • O-glycosyl compound
  • Glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Indole or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Tetrahydropyridine
  • Oxane
  • Monosaccharide
  • Benzenoid
  • Hydropyridine
  • Amino acid
  • Carboxylic acid salt
  • Secondary alcohol
  • Amino acid or derivatives
  • Shiff base
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Enamine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Polyol
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic salt
  • Carbonyl group
  • Alcohol
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Organic nitrogen compound
  • 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 Solubility0.5 mg/mLALOGPS logP0.21ALOGPS logP-5.4ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)1.46ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge-2ChemAxon Hydrogen Acceptor Count14ChemAxon Hydrogen Donor Count8ChemAxon Polar Surface Area249.38 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity149.71 m3·mol-1ChemAxon Polarizability52.97 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

    709 FoodDB ID

    FDB000786 KNApSAcK ID

    C00001593 Chemspider ID

    3678684 KEGG Compound ID

    C08540 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Betanin NuGOwiki Link

    HMDB29408 Metagene Link

    HMDB29408 METLIN ID

    Not Available PubChem Compound

    4480716 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Scopoletin

    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: 9720804

    Last updated on
    Posted inUncategorized

    Betanin

    July 21, 2017
    Common Name

    Betanin Description

    Isobetanin is found in red beetroot. Minor congener of Betanin, e.g. from beetroot and Amaranthus speciesBetanin 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 HMDB29408 (Betanin)

    Synonyms

    Value Source BetanineHMDB e162HMDB PhytolaccaninHMDB Betalain pigmentsMeSH

    Chemical Formlia

    C24H26N2O13 Average Molecliar Weight

    550.4688 Monoisotopic Molecliar Weight

    550.143488928 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-(hydroxymethyl)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-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate CAS Registry Number

    7659-95-2 SMILES

    OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)[N+]3=C/C=C3CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O

    InChI Identifier

    InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)

    InChI Key

    DHHFDKNIEVKVKS-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities 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

    Chemical entities Super Class

    Organic compounds Class

    Alkaloids and derivatives Sub Class

    Betalains Direct Parent

    Betacyanins and derivatives Alternative Parents

  • Phenolic glycosides
  • Hexoses
  • Indolecarboxylic acids
  • O-glycosyl compounds
  • Alpha amino acids
  • Tricarboxylic acids and derivatives
  • Tetrahydropyridines
  • 1-hydroxy-2-unsubstituted benzenoids
  • Oxanes
  • Shiff bases
  • Secondary alcohols
  • Amino acids
  • Carboxylic acid salts
  • Propargyl-type 1,3-dipolar organic compounds
  • Acetals
  • Polyols
  • Azacyclic compounds
  • Oxacyclic compounds
  • Carboxylic acids
  • Dialkylamines
  • Enamines
  • Primary alcohols
  • Carbonyl compounds
  • Organopnictogen compounds
  • Hydrocarbon derivatives
  • Organic zwitterions
  • Organic salts
  • Organic oxides

    • Substituents

  • Betacyanin
  • Phenolic glycoside
  • Hexose monosaccharide
  • Indolecarboxylic acid
  • Indolecarboxylic acid derivative
  • O-glycosyl compound
  • Glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Indole or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Tetrahydropyridine
  • Oxane
  • Monosaccharide
  • Benzenoid
  • Hydropyridine
  • Amino acid
  • Carboxylic acid salt
  • Secondary alcohol
  • Amino acid or derivatives
  • Shiff base
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Enamine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Polyol
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic salt
  • Carbonyl group
  • Alcohol
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Organic nitrogen compound
  • 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 Solubility0.5 mg/mLALOGPS logP0.21ALOGPS logP-5.4ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)1.46ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge-2ChemAxon Hydrogen Acceptor Count14ChemAxon Hydrogen Donor Count8ChemAxon Polar Surface Area249.38 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity149.71 m3·mol-1ChemAxon Polarizability52.97 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

    709 FoodDB ID

    FDB000786 KNApSAcK ID

    C00001593 Chemspider ID

    3678684 KEGG Compound ID

    C08540 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Betanin NuGOwiki Link

    HMDB29408 Metagene Link

    HMDB29408 METLIN ID

    Not Available PubChem Compound

    4480716 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Scopoletin

    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: 9720804

    Last updated on