Benzyl Alcohol Glucuronide - ≥98% , CAS No.5285-02-9

CAS: 5285-02-9 Cat. No.: B978166 Fórmula: C₁₃H₁₆O₇ Peso molecular: 284.260

CALIDAD & PUREZA ≥98%

Storage

Room temperature

Especificaciones

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

IUPAC Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxane-2-carboxylic acid

InChIKey

UDTQUOJQGJBORK-XPORZQOISA-N

INCHI

1S/C13H16O7/c14-8-9(15)11(12(17)18)20-13(10(8)16)19-6-7-4-2-1-3-5-7/h1-5,8-11,13-16H,6H2,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1

Peso molecular

284.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Glucuronic acid derivatives
            • Level7 Glucuronides
              • Level8 O-glucuronides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: Hexoses O-glycosyl compounds Beta hydroxy acids and derivatives Pyrans Oxanes Benzene and substituted derivatives Secondary alcohols Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-o-glucuronide - O-glucuronide - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Monosaccharide - Benzenoid - Oxane - Pyran - Secondary alcohol - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Acetal - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
• 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: 284.260 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 284.09 Da
• Monoisotopic Mass: 284.09 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5285-02-9, the molecular formula is C13H16O7, and the molecular weight is 284.260 g/mol. InChIKey UDTQUOJQGJBORK-XPORZQOISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.