ALGINATE, CALCIUM

Relevant Data

Food Additives Approved by WHO:

CALCIUM ALGINATE [show]

Food Additives Approved by European Union:

Calcium alginate [show]

General Information

Mainterm	ALGINATE, CALCIUM
Doc Type	ASP
CAS Reg.No.(or other ID)	9005-35-0
Regnum	184.1187

From www.fda.gov

Computed Descriptors

2D Structure
CID	44630049
IUPAC Name	calcium;(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxylato-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
InChI	InChI=1S/C18H26O19.Ca/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29;/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31);/q;+2/p-2/t1-,2-,3+,4+,5-,6-,7-,8-,9-,10-,11+,12+,16+,17+,18+;/m0./s1
InChI Key	OKHHGHGGPDJQHR-YMOPUZKJSA-L
Canonical SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)[O-])O)O)O)O)O)C(=O)[O-])O)O.[Ca+2]
Molecular Formula	(C6H7Ca1/2O6)n
Wikipedia	Calcium alginate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	584.449
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	5
Complexity	842.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 P g 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 k S J 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	326.0
Monoisotopic Mass	584.054
Exact Mass	584.054
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	38
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

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	Oligosaccharides
Alternative Parents	Acetals Beta hydroxy acids and derivatives Pyrans Organic calcium salts Hemiacetals Carboxylic acids Tricarboxylic acids and derivatives Hydrocarbon derivatives O-glucuronides Organic oxides Oxanes Polyols Oxacyclic compounds Carbonyl compounds Secondary alcohols O-glycosyl compounds Carboxylic acid salts
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Oligosaccharide - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Glycosyl compound - O-glycosyl compound - Tricarboxylic acid or derivatives - Beta-hydroxy acid - Hydroxy acid - Pyran - Oxane - Carboxylic acid salt - Hemiacetal - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Acetal - Carboxylic acid derivative - Organic calcium salt - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic salt - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

From ClassyFire