Sodium stibogluconate (CHEM022347)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (1)XML
Record Information
Version1.0
Creation Date2016-05-25 18:29:09 UTC
Update Date2026-05-14 18:15:30 UTC
Accession NumberCHEM022347
Identification
Common NameSodium stibogluconate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
-antimony(4+) ion antimony(3+) ion trisodium bis((2R,3S,4S,5R)-5,6-dihydroxy-2,3,4-trioxidohexanoic acid) decahydric acid dihydroxideGenerator
Λ⁵-antimony(4+) ion antimony(3+) ion trisodium bis((2R,3S,4S,5R)-5,6-dihydroxy-2,3,4-trioxidohexanoic acid) decahydric acid dihydroxideGenerator
Chemical FormulaC12H39Na3O26Sb2
Average Molecular Mass911.907 g/mol
Monoisotopic Mass909.950 g/mol
CAS Registry Number16037-91-5
IUPAC Nametrisodium (3R,4S,5R)-1-{[(3R,4S,5R)-3-carboxylato-5-[(1R)-1,2-dihydroxyethyl]-1-oxido-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptan-1-yl]oxy}-5-[(1R)-1,2-dihydroxyethyl]-1-hydroxy-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate
Traditional Namelambda5-antimony(4+) ion antimony(3+) ion trisodium bis((2R,3S,4S,5R)-5,6-dihydroxy-2,3,4-trioxidohexanoate) decahydrate dihydroxide
SMILESO.O.O.O.O.O.O.O.O.O.[OH-].[OH-].[Na+].[Na+].[Na+].[Sb+3].[SbH+4].[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 IdentifierInChI=1S/2C6H9O7.3Na.12H2O.2Sb.H/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;12*1H2;;;/q2*-3;3*+1;;;;;;;;;;;;;+3;+4;/p-4/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;;/m11................../s1
InChI KeyPPYDIYOAUZOMCY-KXOPFSNDSA-J
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Gluconic_acid
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Monosaccharide
  • Organic antimony salt
  • Carboxylic acid salt
  • Secondary alcohol
  • Organic metalloid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Organic sodium salt
  • Organic hydroxide
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Alkoxide
  • Organic zwitterion
  • Organic salt
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility57.7 g/LALOGPS
logP-0.61ALOGPS
logP-3.4ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area149.77 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity80.76 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0015617
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available