Calcium D-saccharate tetrahydrate - ≥98.5%(KT) , CAS No.5793-89-5

CAS: 5793-89-5 Cat. No.: C473792 Molecular Weight: 320.3 EC Number: 611-592-0

GRADE & PURITY ≥98.5%(KT)

Synonyms

D-GLUCARIC ACID, CALCIUM SALT (1:1 TETRAHYDRATE | Calcium D-glucarate (1:1), tetrahydrate | 5793-89-5 (calcium hydrate) | CALCIUM D-SACCHARATE, TETRAHYDRATE | calcium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate;tetrahydrate | AKOS027382576 | CALCIUM SA

Storage

Room temperature

Shipped In

Normal

Overview

Description

D-Saccharate (D-glucaric acid) is used to study its potential chemopreventive properties and anti-oxidative properties at the level of peroxynitrite-induced damages.

Specifications

Synonyms

D-GLUCARIC ACID, CALCIUM SALT (1:1 TETRAHYDRATE | Calcium D-glucarate (1:1), tetrahydrate | 5793-89-5 (calcium hydrate) | CALCIUM D-SACCHARATE, TETRAHYDRATE | calcium;(2S, 3S, 4S, 5R)-2, 3, 4, 5-tetrahydroxyhexanedioate;tetrahydrate | AKOS027382576 | CALCIUM SA

Specifications & Purity

≥98.5%(KT)

Biochemical and Physiological Mechanisms

Calcium glucarate is a constituent of many fruits (apples, citrus fruits) and cruciferous vegetables. Inhibits β-glucuronidase, a phase II enzyme that is elevated in some hormone-dependent cancers of the breast, prostate, and colon.

Storage

Room temperature

Shipped In

Normal

Purity

≥98.5%(KT)

Names and Identifiers

• Canonical Smiles: C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.O.O.O.O.[Ca+2]
• IUPAC Name: calcium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate;tetrahydrate
• InChIKey: ZQWFSIZRQANUDA-WQMSYZFBSA-L
• INCHI: 1S/C6H10O8.Ca.4H2O/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;;;/h1-4,7-10H,(H,11,12)(H,13,14);;4*1H2/q;+2;;;;/p-2/t1-,2-,3-,4+;;;;;/m0...../s1
• Isomeric SMILES: [C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O.O.O.O.O.[Ca+2]
• Alternate CAS: 5793-88-4
• Molecular Weight: 320.3

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives
• Direct Parent: Glucuronic acid derivatives
• Alternative Parents: Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Hydroxy fatty acids Beta hydroxy acids and derivatives Monosaccharides Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid salts Polyols Organic calcium salts Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Glucuronic acid or derivatives - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Hydroxy acid - Monosaccharide - Carboxylic acid salt - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Organic calcium salt - Polyol - Organic salt - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
• 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: 320.260 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 3
• Exact Mass: 320.027 Da
• Monoisotopic Mass: 320.027 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 191.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 6

XLogP3

References

1. Ri Xiang, Lichun Cheng, Haiying Qi, Man Wang, Qingrong Yao, Yucheng Chen, Chaohao Hu, Huaiying Zhou.  (2022)  Electromagnetic wave absorption properties of Ca1-xCexFe0.5Mn0.5O3–δ ceramics prepared by a sol–gel combustion method.  CERAMICS INTERNATIONAL,      [PMID:] [10.1016/j.ceramint.2022.10.367]