Baicalin hydrate - ≥98% , CAS No.206752-33-2

CAS: 206752-33-2 Cat. No.: B168456 Fórmula: C₂₁H₁₈O₁₁ · xH₂O Peso molecular: 446.36 Número EC: 633-784-3 PubChem CID: 71311447

GRADE & PURITY ≥98%

Synonyms

Baicalein 7-O--D-glucuronide | AS-80668 | Baicalin hydrate | (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;hydrate

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Baicalein 7-O--D-glucuronide | AS-80668 | Baicalin hydrate | (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;hydrate

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488202224
• Sonrisas canónicas: C1=CC=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.O
• IUPAC Name: (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;hydrate
• InChIKey: WLEKZZMZTPAGDD-ZSESPEEFSA-N
• INCHI: 1S/C21H18O11.H2O/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29;/h1-7,16-19,21,23-27H,(H,28,29);1H2/t16-,17-,18+,19-,21+;/m0./s1
• Isómeros SMILES: C1=CC=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.O
• WGK Alemania: 3
• PubChem CID: 71311447
• Peso molecular: 446.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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 Flavones 6-hydroxyflavonoids 5-hydroxyflavonoids Phenolic glycosides O-glucuronides Hexoses O-glycosyl compounds Chromones 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Beta hydroxy acids and derivatives Benzene and substituted derivatives Oxanes Heteroaromatic compounds Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Acetals Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glucuronide - Flavonoid-7-o-glycoside - 5-hydroxyflavonoid - 6-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Beta-hydroxy acid - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Hydroxy acid - Monosaccharide - Oxane - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Organoheterocyclic compound - Polyol - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 231-233 °C
• Peso molecular: 464.400 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 464.095 Da
• Monoisotopic Mass: 464.095 Da
• Topological Polar Surface Area: 184.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 748.000
• 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: 2

XLogP3