Sodium Glucoheptonate Dihydrate - ≥98%(T) , CAS No.31138-65-5

CAS: 31138-65-5 Cat. No.: S161043 Molecular Weight: 248.16(anhydrous) EC Number: 250-480-2

GRADE & PURITY ≥98%(T)

Synonyms

D-gluco-Heptonic acid, sodium salt (1:1), (2xi)- | HY-136201 | Tox21_200936 | EC 250-480-2 | sodium;(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate | D-Gluco-heptonic acid, monosodium salt, (2.xi)- | D-gluco-Heptonic acid, monosodium salt, (2xi)- | DTXSID

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

D-gluco-Heptonic acid, sodium salt (1:1), (2xi)- | HY-136201 | Tox21_200936 | EC 250-480-2 | sodium;(3R, 4S, 5R, 6R)-2, 3, 4, 5, 6, 7-hexahydroxyheptanoate | D-Gluco-heptonic acid, monosodium salt, (2.xi)- | D-gluco-Heptonic acid, monosodium salt, (2xi)- | DTXSID

Specifications & Purity

≥98%(T)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504769709
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769709
• Canonical Smiles: C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Na+]
• IUPAC Name: sodium;(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• InChIKey: FMYOMWCQJXWGEN-BMZZJELJSA-M
• INCHI: 1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1
• Isomeric SMILES: C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O.[Na+]
• Alternate CAS: 13007-85-7;10094-62-9
• Molecular Weight: 248.16(anhydrous)
• Reaxy-Rn: 6120850

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: Heptoses Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Hydroxy fatty acids Beta hydroxy acids and derivatives Secondary alcohols Carboxylic acid salts Polyols Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Heptose monosaccharide - Medium-chain hydroxy acid - Medium-chain fatty acid - Sugar acid - Hydroxy fatty acid - Beta-hydroxy acid - Fatty acyl - Fatty acid - Monosaccharide - Hydroxy acid - Secondary alcohol - Carboxylic acid salt - Organic alkali metal salt - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Primary alcohol - Carbonyl group - 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: 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

• Solubility: Freely soluble in water
• Specific Rotation[α]: 5.5° (C=10,H2O)
• Molecular Weight: 248.160 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 248.051 Da
• Monoisotopic Mass: 248.051 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 213.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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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