SODIUM FRUCTOHEPTONATE

General Information

Mainterm	SODIUM FRUCTOHEPTONATE
CAS Reg.No.(or other ID)	1337-85-5
Regnum	176.150

From www.fda.gov

Computed Descriptors

2D Structure
CID	72941440
IUPAC Name	sodium;(3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(hydroxymethyl)hexanoate
InChI	InChI=1S/C7H14O8.Na/c8-1-3(10)4(11)5(12)7(15,2-9)6(13)14;/h3-5,8-12,15H,1-2H2,(H,13,14);/q;+1/p-1/t3-,4-,5+,7?;/m1./s1
InChI Key	BXKOAVJMNXYZPE-GITHWUSYSA-M
Canonical SMILES	C(C(C(C(C(CO)(C(=O)[O-])O)O)O)O)O.[Na+]
Molecular Formula	C7H13NaO8
Wikipedia	sodium fructoheptonate

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	224.0
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 D F 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 b B R M 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	3
Undefined Atom Stereocenter Count	1
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 acids and derivatives
Class	Hydroxy acids and derivatives
Subclass	Medium-chain hydroxy acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain hydroxy acids and derivatives
Alternative Parents	Beta hydroxy acids and derivatives Organic oxides Monocarboxylic acids and derivatives Carbonyl compounds Hydroxy fatty acids Primary alcohols Hydrocarbon derivatives Monosaccharides Organic zwitterions Organic sodium salts Tertiary alcohols Medium-chain fatty acids Carboxylic acids Secondary alcohols 1,2-diols Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Fatty acyl - Fatty acid - Monosaccharide - Tertiary alcohol - 1,2-diol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Polyol - Organic oxide - Organic sodium salt - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organooxygen compound - Carbonyl group - Primary alcohol - Organic zwitterion - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

From ClassyFire