Posted inUncategorized

Luteolinidin 3-O-glucoside

July 21, 2017
Common Name

Luteolinidin 3-O-glucoside Description

Luteolinidin 3-O-glucoside is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Luteolinidin 3-O-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 HMDB29248 (Luteolinidin 3-O-glucoside)

Synonyms

Not Available Chemical Formlia

C21H21O10 Average Molecliar Weight

433.3854 Monoisotopic Molecliar Weight

433.113471892 IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium Traditional Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium CAS Registry Number

Not Available SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=CC=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,17-22,26-28H,8H2,(H2-,23,24,25)/p+1/t17-,18-,19+,20-,21-/m1/s1

InChI Key

RXQNESSHTIRLBK-YMQHIKHWSA-O Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Kingdom

Organic compounds Super Class

Phenylpropanoids and polyketides Class

Flavonoids Sub Class

Flavonoid glycosides Direct Parent

Anthocyanidin-5-O-glycosides Alternative Parents

  • 7-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • 3-hydroxyflavonoids
  • Anthocyanidins
  • Phenolic glycosides
  • O-glycosyl compounds
  • 1-benzopyrans
  • Catechols
  • Oxanes
  • Monosaccharides
  • Heteroaromatic compounds
  • Secondary alcohols
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives
  • Organic cations

    • Substituents

  • Anthocyanidin-5-o-glycoside
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • 1,2-diphenol
  • Phenol
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • 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

  • 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 Solubility0.44 mg/mLALOGPS logP1.29ALOGPS logP0.67ChemAxon logS-3ALOGPS pKa (Strongest Acidic)6.83ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count9ChemAxon Hydrogen Donor Count7ChemAxon Polar Surface Area173.21 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity114.28 m3·mol-1ChemAxon Polarizability42.8 Å3ChemAxon Number of Rings4ChemAxon 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

  • 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

    94 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000074 KNApSAcK ID

    Not Available Chemspider ID

    10236767 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29248 Metagene Link

    HMDB29248 METLIN ID

    Not Available PubChem Compound

    21604000 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: GNE-495

    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: 2144822

    Last updated on
    Posted inUncategorized

    Luteolinidin 3-O-glucoside

    July 21, 2017
    Common Name

    Luteolinidin 3-O-glucoside Description

    Luteolinidin 3-O-glucoside is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Luteolinidin 3-O-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 HMDB29248 (Luteolinidin 3-O-glucoside)

    Synonyms

    Not Available Chemical Formlia

    C21H21O10 Average Molecliar Weight

    433.3854 Monoisotopic Molecliar Weight

    433.113471892 IUPAC Name

    2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium Traditional Name

    2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium CAS Registry Number

    Not Available SMILES

    OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=CC=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

    InChI Identifier

    InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,17-22,26-28H,8H2,(H2-,23,24,25)/p+1/t17-,18-,19+,20-,21-/m1/s1

    InChI Key

    RXQNESSHTIRLBK-YMQHIKHWSA-O Chemical Taxonomy Description

    This compound belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Kingdom

    Organic compounds Super Class

    Phenylpropanoids and polyketides Class

    Flavonoids Sub Class

    Flavonoid glycosides Direct Parent

    Anthocyanidin-5-O-glycosides Alternative Parents

  • 7-hydroxyflavonoids
  • 4-hydroxyflavonoids
  • 3-hydroxyflavonoids
  • Anthocyanidins
  • Phenolic glycosides
  • O-glycosyl compounds
  • 1-benzopyrans
  • Catechols
  • Oxanes
  • Monosaccharides
  • Heteroaromatic compounds
  • Secondary alcohols
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives
  • Organic cations

    • Substituents

  • Anthocyanidin-5-o-glycoside
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • 1,2-diphenol
  • Phenol
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • 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

  • 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 Solubility0.44 mg/mLALOGPS logP1.29ALOGPS logP0.67ChemAxon logS-3ALOGPS pKa (Strongest Acidic)6.83ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count9ChemAxon Hydrogen Donor Count7ChemAxon Polar Surface Area173.21 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity114.28 m3·mol-1ChemAxon Polarizability42.8 Å3ChemAxon Number of Rings4ChemAxon 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

  • 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

    94 Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000074 KNApSAcK ID

    Not Available Chemspider ID

    10236767 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29248 Metagene Link

    HMDB29248 METLIN ID

    Not Available PubChem Compound

    21604000 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: GNE-495

    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: 2144822

    Last updated on