ALGINATE, POTASSIUM

Relevant Data

Food Additives Approved by WHO:

POTASSIUM ALGINATE [show]

Food Additives Approved by European Union:

Potassium alginate [show]

General Information

Mainterm	ALGINATE, POTASSIUM
Doc Type	ASP
CAS Reg.No.(or other ID)	9005-36-1
Regnum	184.1610

From www.fda.gov

Computed Descriptors

2D Structure
CID	91886355
IUPAC Name	dipotassium;(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxylato-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
InChI	InChI=1S/C12H18O13.2K/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21;;/h1-8,11-17,22H,(H,18,19)(H,20,21);;/q;2*+1/p-2/t1-,2-,3+,4-,5-,6-,7-,8-,11+,12+;;/m0../s1
InChI Key	LAEKMUKVBJSQBM-CAWKZDFGSA-L
Canonical SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)[O-])O)O)O)C(=O)[O-])O)O.[K+].[K+]
Molecular Formula	C12H16K2O13

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	446.444
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	2
Complexity	500.0
CACTVS Substructure Key Fingerprint	A A A D c e B w P A A A Y A A A A A A A A A A A A A A A A A A A A A A k S 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 w g A M A C A A A B 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 R E B Y A A A Q i Q A A F I A A H A A H K b A x 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	229.0
Monoisotopic Mass	445.987
Exact Mass	445.987
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
Defined Atom Stereocenter Count	10
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	Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
Direct Parent	O-glucuronides
Alternative Parents	Oxanes Acetals Hemiacetals Organic cations Dicarboxylic acids and derivatives Carbonyl compounds O-glycosyl compounds Organic potassium salts Pyrans Disaccharides Oxacyclic compounds Secondary alcohols Carboxylic acid salts Beta hydroxy acids and derivatives Hydrocarbon derivatives Organic oxides Polyols Carboxylic acids
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	1-o-glucuronide - O-glucuronide - Disaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Pyran - Oxane - Carboxylic acid salt - Hemiacetal - Secondary alcohol - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Polyol - Organic oxide - Carbonyl group - Organic potassium salt - Alcohol - Organic salt - Hydrocarbon derivative - Organic cation - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

From ClassyFire