CALCIUM ASCORBATE

Relevant Data

Food Additives Approved by WHO:

CALCIUM ASCORBATE [show]

Food Additives Approved by European Union:

Calcium ascorbate [show]

General Information

Mainterm	CALCIUM ASCORBATE
Doc Type	ASP
CAS Reg.No.(or other ID)	5743-27-1
Regnum	182.3189

From www.fda.gov

Computed Descriptors

2D Structure
CID	54740489
IUPAC Name	calcium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate
InChI	InChI=1S/2C6H8O6.Ca/c27-1-2(8)5-3(9)4(10)6(11)12-5;/h22,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1
InChI Key	BLORRZQTHNGFTI-ZZMNMWMASA-L
Canonical SMILES	C(C(C1C(=C(C(=O)O1)[O-])O)O)O.C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Ca+2]
Molecular Formula	C12H14O12Ca·2H2O
Wikipedia	calcium ascorbate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	390.31
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Complexity	232.0
CACTVS Substructure Key Fingerprint	A A A D c c B w P A A A A A g A A A A A A A A A A A A A A Q I 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 B g C I A A D Q C A I A A A A g I A A A C A B A A E g B F A A A I A A C U A A F w A A L I Q J 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 = =
Topological Polar Surface Area	220.0
Monoisotopic Mass	390.011
Exact Mass	390.011
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	4
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	Organoheterocyclic compounds
Class	Dihydrofurans
Subclass	Furanones
Intermediate Tree Nodes	Not available
Direct Parent	Butenolides
Alternative Parents	Organic calcium salts Monocarboxylic acids and derivatives Primary alcohols Hydrocarbon derivatives Lactones Organic oxides Organic zwitterions Enoate esters Vinylogous acids Oxacyclic compounds Carbonyl compounds Secondary alcohols
Molecular Framework	Not available
Substituents	2-furanone - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous acid - Carboxylic acid ester - Lactone - Secondary alcohol - Organic calcium salt - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organic oxide - Organic zwitterion - Organic oxygen compound - Primary alcohol - Organooxygen compound - Alcohol - Carbonyl group - Organic salt - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

From ClassyFire