Quercetin 3-O-(6''-galloyl)-beta-D-glucopyranoside - ≥95% , CAS No.56316-75-7

CAS: 56316-75-7 Cat. No.: Q946562 PubChem CID: 9830456

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• InChIKey: FMQQLXJREAGPHS-OAYLZIFXSA-N
• INCHI: 1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21-,23+,24-,28+/m1/s1
• Isómeros SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O
• PubChem CID: 9830456

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-3-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-3-O-glycosides
• Alternative Parents: 7-hydroxyflavonoids Flavones 5-hydroxyflavonoids 4'-hydroxyflavonoids 3'-hydroxyflavonoids Galloyl esters p-Hydroxybenzoic acid alkyl esters Chromones m-Hydroxybenzoic acid esters O-glycosyl compounds Pyrogallols and derivatives Catechols Benzoyl derivatives Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Monosaccharides Oxanes Heteroaromatic compounds Vinylogous acids Secondary alcohols Carboxylic acid esters Polyols Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-3-o-glycoside - Flavone - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Galloyl ester - Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - Benzoate ester - 1-benzopyran - Benzoic acid or derivatives - Benzenetriol - Pyrogallol derivative - Benzoyl - Catechol - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Pyran - Oxane - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxide - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 616.500 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 7
• Exact Mass: 616.106 Da
• Monoisotopic Mass: 616.106 Da
• Topological Polar Surface Area: 273.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1070.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1