ContaminantDB: stibugluconate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:57:02 UTC

Update Date

2016-11-09 01:23:18 UTC

Accession Number

CHEM045222

Identification

Common Name

stibugluconate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diantimony(3+) ion bis((2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-dioxidohexanoic acid) trihydric acid	Generator

Chemical Formula

C₁₂H₂₄O₁₇Sb₂

Average Molecular Mass

683.827 g/mol

Monoisotopic Mass

681.909 g/mol

CAS Registry Number

Not Available

IUPAC Name

diantimony(3+) ion bis((2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-dioxidohexanoate) trihydrate

Traditional Name

diantimony(3+) ion bis((2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-dioxidohexanoate) trihydrate

SMILES

O.O.O.[Sb+3].[Sb+3].[H][C@@](O)(CO)[C@@]([H])([O-])[C@]([H])(O)[C@@]([H])([O-])C([O-])=O.[H][C@@](O)(CO)[C@@]([H])([O-])[C@]([H])(O)[C@@]([H])([O-])C([O-])=O

InChI Identifier

InChI=1S/2C6H10O7.3H2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);3*1H2;;/q2*-2;;;;2*+3/p-2/t2*2-,3-,4+,5-;;;;;/m11...../s1

InChI Key

FSQRNIJWZNSREN-XCCFGPONSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Gluconic_acid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Beta-hydroxy acid
Fatty acyl
Fatty acid
Monosaccharide
Hydroxy acid
Organic antimony salt
Secondary alcohol
Carboxylic acid salt
Organic metalloid salt
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Alkoxide
Primary alcohol
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	70.7 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.4	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.94 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	70.21 m³·mol⁻¹	ChemAxon
Polarizability	16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

stibugluconate (CHEM045222)

Structure for CHEM045222: stibugluconate