Phloretin 2'-O-(2''-O-Acetylglucoside) - ≥98% , CAS No.647853-82-5

CAS: 647853-82-5 Cat. No.: P947298 PubChem CID: 11167490

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)OC1C(C(C(OC1OC2=CC(=C(C(=C2)O)C(=O)CCC3=CC=C(C=C3)O)O)CO)O)O
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• InChIKey: QIEAJYJXGQAYRU-DODNOZFWSA-N
• INCHI: 1S/C23H26O11/c1-11(25)32-22-21(31)20(30)18(10-24)34-23(22)33-14-8-16(28)19(17(29)9-14)15(27)7-4-12-2-5-13(26)6-3-12/h2-3,5-6,8-9,18,20-24,26,28-31H,4,7,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
• Isómeros SMILES: CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C(C(=C2)O)C(=O)CCC3=CC=C(C=C3)O)O)CO)O)O
• PubChem CID: 11167490

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Flavonoids
      • Subclass Flavonoid glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonoid O-glycosides
• Alternative Parents: 2'-Hydroxy-dihydrochalcones Cinnamylphenols Phenolic glycosides Alkyl-phenylketones Hexoses Butyrophenones O-glycosyl compounds Aryl alkyl ketones Benzoyl derivatives Resorcinols Phenoxy compounds Phenol ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous acids Carboxylic acid esters Secondary alcohols Acetals Monocarboxylic acids and derivatives Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Flavonoid o-glycoside - 2'-hydroxy-dihydrochalcone - Linear 1,3-diarylpropanoid - Cinnamylphenol - Phenolic glycoside - Alkyl-phenylketone - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Butyrophenone - Phenylketone - Phenoxy compound - Aryl alkyl ketone - Aryl ketone - Phenol ether - Benzoyl - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monosaccharide - Benzenoid - Oxane - Monocyclic benzene moiety - Vinylogous acid - Ketone - Carboxylic acid ester - Secondary alcohol - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
• 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: 478.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 478.148 Da
• Monoisotopic Mass: 478.148 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 668.000
• 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