AMMONIUM GLUCOHEPTONATE

General Information

Mainterm	AMMONIUM GLUCOHEPTONATE
CAS Reg.No.(or other ID)	100897-12-9
Regnum	176.150

From www.fda.gov

Computed Descriptors

2D Structure
CID	71587380
IUPAC Name	azanium;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
InChI	InChI=1S/C7H14O8.H3N/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);1H3/t2-,3-,4+,5-,6-;/m1./s1
InChI Key	LJQUAJOUFUSZES-WYRLRVFGSA-N
Canonical SMILES	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[NH4+]
Molecular Formula	C7H17NO8
Wikipedia	ammonium gluceptate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	243.212
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Complexity	202.0
CACTVS Substructure Key Fingerprint	A A A D c e B i P 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 A A A A A A G g A Q 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 7 C T 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	163.0
Monoisotopic Mass	243.095
Exact Mass	243.095
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	5
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	Sugar acids and derivatives
Alternative Parents	Beta hydroxy acids and derivatives Medium-chain fatty acids Amines Quaternary ammonium salts Monocarboxylic acids and derivatives Carbonyl compounds Hydroxy fatty acids Primary alcohols Hydrocarbon derivatives Amino fatty acids Secondary alcohols Organic oxides Organic zwitterions Medium-chain hydroxy acids and derivatives Polyols Heptoses Carboxylic acids Organic salts Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Heptose monosaccharide - Medium-chain hydroxy acid - Medium-chain fatty acid - Amino fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Sugar acid - Fatty acyl - Fatty acid - Hydroxy acid - Monosaccharide - Quaternary ammonium salt - Carboxylic acid salt - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Polyol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic nitrogen compound - Amine - 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