(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid , CAS No.3445-22-5

CAS: 3445-22-5 Cat. No.: R1019479 Molecular Weight: 192.120

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O
• IUPAC Name: (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
• InChIKey: GJQWCDSAOUMKSE-STHAYSLISA-N
• INCHI: 1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1
• Molecular Weight: 192.120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar acids and derivatives
• Alternative Parents: Hexoses Medium-chain keto acids and derivatives Beta-keto acids and derivatives Beta-hydroxy ketones Alpha-keto acids and derivatives Alpha-diketones Acyloins Alpha-hydroxy ketones Secondary alcohols Polyols Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hexose monosaccharide - Medium-chain keto acid - Beta-keto acid - Sugar acid - Acyloin - Alpha-keto acid - Alpha-diketone - Beta-hydroxy ketone - Keto acid - Monosaccharide - Alpha-hydroxy ketone - Ketone - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Polyol - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxide - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
• External Descriptors: Oxo fatty acids

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: 192.120 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 192.027 Da
• Monoisotopic Mass: 192.027 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 233.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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