Calcium α-D-heptagluconate hydrate - 10mM in Water , CAS No.17140-60-2

CAS: 17140-60-2 Cat. No.: C422111 Molecular Weight: 490.42 (anhydrous basis) EC Number: 241-203-6

GRADE & PURITY 10mM in Water

Synonyms

45E26F1TPT | calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) | D-glycero-D-gulo-Heptonic acid, calcium salt (2:1) | SCHEMBL517448 | Calcium glucoheptonate | calcium;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate | CALCIUMGLUCOHEPTONATE

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product description：

NSC 42196 is an endogenous metabolite.

Specifications

Synonyms

45E26F1TPT | calcium bis((2R, 3R, 4S, 5R, 6R)-2, 3, 4, 5, 6, 7-hexahydroxyheptanoate) | D-glycero-D-gulo-Heptonic acid, calcium salt (2:1) | SCHEMBL517448 | Calcium glucoheptonate | calcium;(2R, 3R, 4S, 5R, 6R)-2, 3, 4, 5, 6, 7-hexahydroxyheptanoate | CALCIUMGLUCOHEPTONATE

Specifications & Purity

10mM in Water

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]
• IUPAC Name: calcium;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• InChIKey: FATUQANACHZLRT-XBQZYUPDSA-L
• INCHI: 1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6-;/m11./s1
• Isomeric SMILES: C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Ca+2]
• WGK Germany: 3
• RTECS: MA7980000
• Molecular Weight: 490.42 (anhydrous basis)

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 Beta hydroxy acids and derivatives Hydroxy fatty acids Secondary alcohols Carboxylic acid salts Polyols Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary alcohols
• Molecular Framework: Not available
• Substituents: Heptose monosaccharide - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Sugar acid - Fatty acyl - Fatty acid - Hydroxy acid - Monosaccharide - Carboxylic acid salt - Secondary alcohol - Organic calcium salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Polyol - Hydrocarbon derivative - Alcohol - Organic oxide - Organic salt - Organic zwitterion - Primary alcohol - Carbonyl group - 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

• Specific Rotation[α]: α20/D +2°±0.2°, c = 5% in water
• Molecular Weight: 490.420 g/mol
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 10
• Exact Mass: 490.085 Da
• Monoisotopic Mass: 490.085 Da
• Topological Polar Surface Area: 323.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 202.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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: 3

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