Diosmetin 7-glucuronide - ≥98% , CAS No.35110-20-4

CAS: 35110-20-4 Cat. No.: D1261903 PubChem CID: 54462250

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• InChIKey: XCKMDTYMOHXUHG-SXFAUFNYSA-N
• INCHI: 1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
• SMILES isoméricas: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
• CAS alternativo: 35110-20-4
• PubChem CID: 54462250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid O-glucuronides
            • Level7 Flavonoid-7-O-glucuronides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides - Flavonoid O-glucuronides
• Direct Parent: Flavonoid-7-O-glucuronides
• Alternative Parents: Flavonoid-7-O-glycosides 4'-O-methylated flavonoids 5-hydroxyflavonoids Flavones 3'-hydroxyflavonoids Phenolic glycosides O-glucuronides Chromones O-glycosyl compounds Methoxyphenols Methoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Beta hydroxy acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Oxanes Monosaccharides Vinylogous acids Heteroaromatic compounds Secondary alcohols Carboxylic acids Oxacyclic compounds Polyols Acetals Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glucuronide - Flavonoid-7-o-glycoside - 4p-methoxyflavonoid-skeleton - 3'-hydroxyflavonoid - 5-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Methoxyphenol - Methoxybenzene - Anisole - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Beta-hydroxy acid - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monosaccharide - Oxane - Pyran - Hydroxy acid - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Acetal - Polyol - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-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

Propriedades químicas e físicas

• Peso molecular: 476.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 476.095 Da
• Monoisotopic Mass: 476.095 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 801.000
• 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