Showing metabocard for Thiosulfate (BMDB0000257)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 22:27:31 UTC
Update Date2020-05-11 19:55:13 UTC
BMDB IDBMDB0000257
Secondary Accession Numbers
  • BMDB00257
Metabolite Identification
Common NameThiosulfate
DescriptionThiosulfate, also known as thiosulfuric acid or [so2(OH)(SH)], belongs to the class of inorganic compounds known as non-metal thiosulfates. These are inorganic non-metallic compounds containing a thiosulfate as its largest oxoanion. Thiosulfate is an extremely strong acidic compound (based on its pKa). Thiosulfate exists in all living species, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[SO2(OH)(SH)]ChEBI
H2S2O3ChEBI
Thiosulfuric acidChEBI
ThiosulphateGenerator
Thiosulphuric acidGenerator
Hydroxidodioxidosulfidosulfuric acidHMDB
HydroxidodioxidosulphidosulphateHMDB
Hydroxidodioxidosulphidosulphuric acidHMDB
ThiosulfateGenerator
Chemical FormulaH2O3S2
Average Molecular Weight114.144
Monoisotopic Molecular Weight113.94453531
IUPAC Namesulfanesulfonic acid
Traditional Namesulfurothioic S-acid
CAS Registry Number14383-50-7
SMILES
OS(S)(=O)=O
InChI Identifier
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
InChI KeyDHCDFWKWKRSZHF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as non-metal thiosulfates. These are inorganic non-metallic compounds containing a thiosulfate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal thiosulfates
Direct ParentNon-metal thiosulfates
Alternative Parents
Substituents
  • Non-metal thiosulfate
  • Inorganic oxide
  • Inorganic sulfide
Molecular FrameworkNot Available
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Mitochondria
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.096ChemAxon
pKa (Strongest Acidic)-2.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.76 m³·mol⁻¹ChemAxon
Polarizability8.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2900000000-0340aa179a944cddc03fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-9200000000-8d6f9db7b85e719b5336View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-05fr-9000000000-5140dc89fca222f5cb69View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0ab9-9000000000-2876b0d2bddab26086e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-cfd5e2fee5605aa6f365View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-14f35b6955762fa5ef9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pk-9300000000-6d71fc2acfdc5c953636View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4fefeb50f8b5131bb095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-25562aa85ac0e34c2f5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1900000000-c55a98b5b4d32b24a3cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-9600000000-91b94305c2dea2ac1a55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-9700000000-2a1ba4afd4c6e16c135fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-788341845848b1bd60e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-8713d6562312e043b633View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-8713d6562312e043b633View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-8713d6562312e043b633View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
Biospecimen Locations
  • Epidermis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
EpidermisExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000257
DrugBank IDDB09499
Phenol Explorer Compound IDNot Available
FooDB IDFDB034578
KNApSAcK IDNot Available
Chemspider ID22886
KEGG Compound IDC05529
BioCyc IDS2O3
BiGG IDNot Available
Wikipedia LinkThiosulfate
METLIN IDNot Available
PubChem Compound1085
PDB IDNot Available
ChEBI ID5587
References
Synthesis ReferenceSerikova, E. A.; Racheva, I. V. Method for producing sodium thiosulfate. U.S.S.R. (1986), CODEN: URXXAF SU 1279954 A1 19861230 Patent written in Russian.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Thiosulfate sulfurtransferase
General function:
Inorganic ion transport and metabolism
Specific function:
Together with MRPL18, acts as a mitochondrial import factor for the cytosolic 5S rRNA. Only the nascent unfolded cytoplasmic form is able to bind to the 5S rRNA (By similarity). Formation of iron-sulfur complexes and cyanide detoxification. Binds molecular oxygen and sulfur.
Gene Name:
TST
Uniprot ID:
P00586
Molecular weight:
33296.0