Sucrose octasulfate-aluminum complex (CHEM020182)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:53:21 UTC
Update Date2016-11-09 01:16:09 UTC
Accession NumberCHEM020182
Identification
Common NameSucrose octasulfate-aluminum complex
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Octaaluminium(3+) ion octakis(-aluminium(2+) ion) [(2R,3R,4S,5S)-3,4-bis(sulfonatooxy)-5-[(sulfonatooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl sulfuric acid dotriacontahydroxideGenerator
Octaaluminium(3+) ion octakis(-aluminium(2+) ion) [(2R,3R,4S,5S)-3,4-bis(sulphonatooxy)-5-[(sulphonatooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulphonatooxy)-6-[(sulphonatooxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl sulphate dotriacontahydroxideGenerator
Octaaluminium(3+) ion octakis(-aluminium(2+) ion) [(2R,3R,4S,5S)-3,4-bis(sulphonatooxy)-5-[(sulphonatooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulphonatooxy)-6-[(sulphonatooxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl sulphuric acid dotriacontahydroxideGenerator
Octaaluminium(3+) ion octakis(λ²-aluminium(2+) ion) [(2R,3R,4S,5S)-3,4-bis(sulfonatooxy)-5-[(sulfonatooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl sulfuric acid dotriacontahydroxideGenerator
Octaaluminium(3+) ion octakis(λ²-aluminium(2+) ion) [(2R,3R,4S,5S)-3,4-bis(sulphonatooxy)-5-[(sulphonatooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulphonatooxy)-6-[(sulphonatooxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl sulphate dotriacontahydroxideGenerator
Octaaluminium(3+) ion octakis(λ²-aluminium(2+) ion) [(2R,3R,4S,5S)-3,4-bis(sulphonatooxy)-5-[(sulphonatooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulphonatooxy)-6-[(sulphonatooxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl sulphuric acid dotriacontahydroxideGenerator
Chemical FormulaC12H46Al16O67S8
Average Molecular Mass1950.620 g/mol
Monoisotopic Mass1949.500 g/mol
CAS Registry Number54182-58-0
IUPAC Nameoctaaluminium(3+) ion octakis(λ²-aluminium(2+) ion) [(2R,3R,4S,5S)-3,4-bis(sulfonatooxy)-5-[(sulfonatooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl sulfate dotriacontahydroxide
Traditional Nameoctaaluminium(3+) ion octakis(λ²-aluminium(2+) ion) [(2R,3R,4S,5S)-3,4-bis(sulfonatooxy)-5-[(sulfonatooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl sulfate dotriacontahydroxide
SMILES[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Al++].[Al++].[Al++].[Al++].[Al++].[Al++].[Al++].[Al++].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[H][C@]1(COS([O-])(=O)=O)O[C@@](COS([O-])(=O)=O)(O[C@@]2([H])O[C@]([H])(COS([O-])(=O)=O)[C@@]([H])(OS([O-])(=O)=O)[C@]([H])(OS([O-])(=O)=O)[C@@]2([H])OS([O-])(=O)=O)[C@@]([H])(OS([O-])(=O)=O)[C@]1([H])OS([O-])(=O)=O
InChI IdentifierInChI=1S/C12H22O35S8.16Al.32H2O/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;;;;;;;;;;32*1H2/q;8*+2;8*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-40/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1................................................/s1
InChI KeyPUNMAODQIVRTTN-PIPKHVHYSA-A
Chemical Taxonomy
Description belongs to the class of organic compounds known as disaccharide sulfates. These are disaccharides carrying one or more sulfate group on a sugar unit.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentDisaccharide sulfates
Alternative Parents
Substituents
  • Disaccharide sulfate
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Alkyl sulfate
  • Oxane
  • Tetrahydrofuran
  • Organic sulfuric acid or derivatives
  • Organic metal salt
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Oxacycle
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
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 Solubility1.56 g/LALOGPS
logP0.04ALOGPS
logP-4.1ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
Physiological Charge-8ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area559.13 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity139.73 m³·mol⁻¹ChemAxon
Polarizability70.2 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-7beed36fff8fba1f23a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-7beed36fff8fba1f23a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-7beed36fff8fba1f23a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-ec2af7f450939c1b4c7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-ec2af7f450939c1b4c7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-ec2af7f450939c1b4c7aSpectrum
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 IDNot Available
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