Methyl β-D-glucuronide sodium salt - ≥98% , CAS No.58189-74-5

CAS: 58189-74-5 Cat. No.: M464783 Molecular Weight: 230.15 PubChem CID: 23718583

GRADE & PURITY ≥98%

Storage

Room temperature

Overview

Description

Methyl β-D-glucuronide induces the production of the enzyme β-D-glucuronidase (GUS) inEscherichia coli.Methyl β-D-glucuronide sodium salt has been used to induce the production ofEscherichia coliβ-D-glucuronidase.

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1C(C(C(C(O1)C(=O)[O-])O)O)O.[Na+]
• IUPAC Name: sodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
• InChIKey: MSQCUKVSFZTPPA-UDGZVUODSA-M
• INCHI: 1S/C7H12O7.Na/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12;/h2-5,7-10H,1H3,(H,11,12);/q;+1/p-1/t2-,3-,4+,5-,7+;/m0./s1
• Isomeric SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O.[Na+]
• PubChem CID: 23718583
• Molecular Weight: 230.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class 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
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: O-glycosyl compounds Beta hydroxy acids and derivatives Pyrans Oxanes Monosaccharides Secondary alcohols Carboxylic acid salts Acetals Polyols Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organic sodium salts Organic oxides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1-o-glucuronide - O-glucuronide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Hydroxy acid - Monosaccharide - Oxane - Pyran - Carboxylic acid salt - Secondary alcohol - Organoheterocyclic compound - Organic alkali metal salt - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid - Acetal - Carboxylic acid derivative - Polyol - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 230.150 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 230.04 Da
• Monoisotopic Mass: 230.04 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 223.000
• 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

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