SODIUM ALPHA-GLUCOHEPTONATE

General Information

Mainterm	SODIUM ALPHA-GLUCOHEPTONATE
CAS Reg.No.(or other ID)	13007-85-7
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	23664054
IUPAC Name	sodium;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
InChI	InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1
InChI Key	FMYOMWCQJXWGEN-WYRLRVFGSA-M
Canonical SMILES	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Na+]
Molecular Formula	C7H13NaO8
Wikipedia	gluceptate sodium

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	248.163
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Complexity	213.0
CACTVS Substructure Key Fingerprint	A A A D c c B g P C 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 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 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	162.0
Monoisotopic Mass	248.051
Exact Mass	248.051
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 Monocarboxylic acids and derivatives Carbonyl compounds Hydroxy fatty acids Primary alcohols Hydrocarbon derivatives Organic oxides Organic zwitterions Organic sodium salts Medium-chain hydroxy acids and derivatives Polyols Heptoses Carboxylic acids Secondary alcohols Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Heptose monosaccharide - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Sugar acid - Hydroxy acid - Fatty acyl - Fatty acid - Monosaccharide - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Polyol - Organic sodium salt - Organic oxide - Hydrocarbon derivative - Organic salt - Organic zwitterion - Carbonyl group - Primary alcohol - 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