7-Hydroxycoumarin glucuronide - ≥95% , CAS No.66695-14-5

CAS: 66695-14-5 Cat. No.: H1065986 Formule: C₁₅H₁₄O₉ Poids moléculaire: 338.27 PubChem CID: 125641

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)C(=O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
• InChIKey: PRYLPCLGPXGILY-DKBOKBLXSA-N
• INCHI: 1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
• Isomères SMILES: C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
• PubChem CID: 125641
• Poids moléculaire: 338.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Coumarins and derivatives
      • Subclass Coumarin glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Coumarin glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarin glycosides
• Alternative Parents: Phenolic glycosides O-glucuronides O-glycosyl compounds 1-benzopyrans Pyranones and derivatives Beta hydroxy acids and derivatives Benzenoids Monosaccharides Oxanes Heteroaromatic compounds Lactones Secondary alcohols Acetals Monocarboxylic acids and derivatives Carboxylic acids Polyols Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin-7-o-glycoside - Coumarin o-glycoside - Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - O-glycosyl compound - Glycosyl compound - Benzopyran - 1-benzopyran - Pyranone - Beta-hydroxy acid - Benzenoid - Pyran - Oxane - Hydroxy acid - Monosaccharide - Heteroaromatic compound - Secondary alcohol - Lactone - Oxacycle - Organoheterocyclic compound - Polyol - Carboxylic acid derivative - Carboxylic acid - Acetal - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organooxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
• External Descriptors: beta-D-glucosiduronic acid

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

Propriétés chimiques et physiques

• Poids moléculaire: 338.270 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 338.064 Da
• Monoisotopic Mass: 338.064 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 533.000
• 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