CALCIUM GLUCONATE

Relevant Data

Food Additives Approved by WHO:

CALCIUM GLUCONATE [show]

Food Additives Approved by European Union:

Calcium gluconate [show]

General Information

Mainterm	CALCIUM GLUCONATE
Doc Type	ASP
CAS Reg.No.(or other ID)	299-28-5
Regnum	150.141 150.161 184.1199

From www.fda.gov

Computed Descriptors

2D Structure
CID	9290
IUPAC Name	calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
InChI	InChI=1S/2C6H12O7.Ca/c27-1-2(8)3(9)4(10)5(11)6(12)13;/h22-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
InChI Key	NEEHYRZPVYRGPP-IYEMJOQQSA-L
Canonical SMILES	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2]
Molecular Formula	C12H22CaO14(anhydrous); C12H22CaO14· H2O (monohydrate)
Wikipedia	calcium gluconate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	430.372
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Complexity	165.0
CACTVS Substructure Key Fingerprint	A A A D c e B w P A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I A C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B E B Y A A A A A Q A A F I A A B A A H K b A R A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	283.0
Monoisotopic Mass	430.064
Exact Mass	430.064
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

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	Beta hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Organic oxides Monocarboxylic acids and derivatives Carbonyl compounds Hydroxy fatty acids Primary alcohols Hydrocarbon derivatives Monosaccharides Organic zwitterions Organic calcium salts Polyols Medium-chain fatty acids Carboxylic acids Secondary alcohols Carboxylic acid salts
Molecular Framework	Not available
Substituents	Gluconic_acid - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Hydroxy fatty 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.

From ClassyFire