(Gluconato)(lactato)calcium - ≥97% , CAS No.11116-97-5

CAS: 11116-97-5 Cat. No.: G1297083 Molecular Weight: 648.59 PubChem CID: 92237

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(=O)[O-])O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2]
• IUPAC Name: calcium;2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• InChIKey: PWKNEBQRTUXXLT-ZBHRUSISSA-L
• INCHI: 1S/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2/t2-,3-,4+,5-;;/m1../s1
• Isomeric SMILES: CC(C(=O)[O-])O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]
• PubChem CID: 92237
• Molecular Weight: 648.59

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: Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Hydroxy fatty acids Monosaccharides Secondary alcohols Carboxylic acid salts Polyols Carboxylic acids Organic calcium salts Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic zwitterions Carbonyl compounds Primary alcohols
• Molecular Framework: Not available
• Substituents: Gluconic_acid - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Sugar acid - Hydroxy acid - Fatty acyl - Fatty 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 - Carbonyl group - 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: 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: 324.290 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 324.037 Da
• Monoisotopic Mass: 324.037 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 218.000
• 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: 3

XLogP3