Magnesium Malate , CAS No.869-06-7

CAS: 869-06-7 Cat. No.: M1279626 Summenformel: C₄H₄MgO₅ Molekulargewicht: 156.38 EG-Nummer: 212-784-3

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Specifications

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Namen und Kennungen

• Kanonisches Lächeln: C(C(C(=O)[O-])O)C(=O)[O-].[Mg+2]
• IUPAC Name: magnesium;2-hydroxybutanedioate
• InChIKey: JFQQIWNDAXACSR-UHFFFAOYSA-L
• INCHI: 1S/C4H6O5.Mg/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2
• Molekulargewicht: 156.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Short-chain hydroxy acids and derivatives Fatty acids and conjugates Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid salts Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Short-chain hydroxy acid - Beta-hydroxy acid - Fatty acid - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 156.380 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 155.991 Da
• Monoisotopic Mass: 155.991 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 118.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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