Luteolina-3-O-beta-D-glucuronídeo - ≥98% , CAS No.53527-42-7

CAS: 53527-42-7 Cat. No.: L710628 PubChem CID: 10253785

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

IUPAC Name

(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

InChIKey

JDOFZOKGCYYUER-ZFORQUDYSA-N

INCHI

1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

SMILES isoméricas

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

CAS alternativo

53527-42-7

PubChem CID

10253785

Termos de entrada MeSH

luteolin 3'-glucuronide;luteolin 3'-O-beta-D-glucuronide

Taxonomic Classification

Taxonomy Tree

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

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

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: 462.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 462.08 Da
• Monoisotopic Mass: 462.08 Da
• Topological Polar Surface Area: 203.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 785.000
• 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