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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:40 UTC
HMDB IDHMDB0000257
Secondary Accession Numbers
  • HMDB00257
Metabolite Identification
Common NameThiosulfate
DescriptionThiosulfate occurs naturally in hot springs and geysers, and is produced by certain biochemical processes. In the body, thiosulfate converts small amounts of cyanide ion into harmless products and plays a role in the biosynthesis of cysteine, a sulfur-containing amino acid that locks proteins into their correct three-dimensional shapes. Thiosulfate is not found in large quantities in nature. Solutions of thiosulfate break down into sulfur, sulfites, and sulfates when exposed to acids, light, metal ions, and bacteria. Thiosulfate is sometimes used as an antidote for cyanide poisoning. It reacts with cyanide to produce sulfite and thiocyanate ions: CN- + S2O32- SCN- + SO32- This reaction is catalyzed by an enzyme produced by cell mitochondria to neutralize small quantities of ingested cyanide (which occurs naturally in cassava root, lima beans, and almonds!). Thiosulfate is an intermediate in several biochemical pathways, including the synthesis of L-cysteine. Thiosulfate is manufactured by some cells by oxidation of elemental sulfur and by degradation of L-cysteine. Use: Photography (fixing agent to dissolve unchanged silver salts from exposed negatives), chrome tanning, removing chlorine in bleaching and papermaking, extraction of silver from its ores, dechlorination of water, mordant, reagent, bleaching, reducing agent in chrome dyeing, sequestrant in salt (up to 0.1%), antidote for cyanide poisoning. (Hawley's Condensed Chemical Dictionary) Source/Synthesis: Synthesis by dehydration of the pentahydrate at 105 degree. Alternatively formed by reaction of S2Cl2 with Na2O2 or by reduction of Na2S2O4 with sodium amalgam Use/Importance: Commercially available Biological Use/Importance: Cyanide antidote often administered with other antidotes, antifungal agent (ChemNetBase) Sodium thiosulfate is a common analytical reagent used in iodometric titration to analyze chlorine, bromine, and sulfide. Other uses are in bleaching paper pulp, bleaching straw, ivory, and bones, for removing chlorine from solutions, silver extraction from its ores, a mordant in dyeing and printing textiles, and as an antidote to cyanide poisoning. Another major application is in photography, where it is used as a fixer to dissolve unchanged silver salts from exposed negatives. (Handbook of Inorganic Chemicals).
Structure
Data?1676999679
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point48 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility861 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+119.64331661259
DarkChem[M+H]+119.64331661259
DarkChem[M-H]-110.90931661259
DarkChem[M-H]-110.90931661259
AllCCS[M+H]+129.38532859911
AllCCS[M-H]-138.82432859911
DeepCCS[M+H]+129.12130932474
DeepCCS[M-H]-126.32430932474
DeepCCS[M-2H]-162.79330932474
DeepCCS[M+Na]+137.25930932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-138.832859911
AllCCS[M+Na-2H]-144.532859911
AllCCS[M+HCOO]-150.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThiosulfateOS(S)(=O)=O1703.9Standard polar33892256
ThiosulfateOS(S)(=O)=O747.5Standard non polar33892256
ThiosulfateOS(S)(=O)=O1188.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thiosulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)S1259.2Semi standard non polar33892256
Thiosulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)S1037.4Standard non polar33892256
Thiosulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)S1891.1Standard polar33892256
Thiosulfate,1TMS,isomer #2C[Si](C)(C)SS(=O)(=O)O1290.3Semi standard non polar33892256
Thiosulfate,1TMS,isomer #2C[Si](C)(C)SS(=O)(=O)O1062.8Standard non polar33892256
Thiosulfate,1TMS,isomer #2C[Si](C)(C)SS(=O)(=O)O1934.9Standard polar33892256
Thiosulfate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)S[Si](C)(C)C1334.9Semi standard non polar33892256
Thiosulfate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)S[Si](C)(C)C1252.1Standard non polar33892256
Thiosulfate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)S[Si](C)(C)C1674.5Standard polar33892256
Thiosulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)S1516.5Semi standard non polar33892256
Thiosulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)S1349.6Standard non polar33892256
Thiosulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)S2070.6Standard polar33892256
Thiosulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SS(=O)(=O)O1552.3Semi standard non polar33892256
Thiosulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SS(=O)(=O)O1360.5Standard non polar33892256
Thiosulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SS(=O)(=O)O2049.1Standard polar33892256
Thiosulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)S[Si](C)(C)C(C)(C)C1856.5Semi standard non polar33892256
Thiosulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)S[Si](C)(C)C(C)(C)C1770.5Standard non polar33892256
Thiosulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)S[Si](C)(C)C(C)(C)C1852.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiosulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2900000000-0340aa179a944cddc03f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiosulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiosulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiosulfate Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00di-9200000000-8d6f9db7b85e719b53362018-05-17HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiosulfate Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-05fr-9000000000-5140dc89fca222f5cb692018-05-17HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiosulfate Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0ab9-9000000000-2876b0d2bddab26086e92018-05-17HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 10V, Positive-QTOFsplash10-03di-2900000000-cfd5e2fee5605aa6f3652015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 20V, Positive-QTOFsplash10-03di-1900000000-14f35b6955762fa5ef9c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 40V, Positive-QTOFsplash10-01pk-9300000000-6d71fc2acfdc5c9536362015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 10V, Negative-QTOFsplash10-03di-0900000000-4fefeb50f8b5131bb0952015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 20V, Negative-QTOFsplash10-03di-1900000000-25562aa85ac0e34c2f5b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 40V, Negative-QTOFsplash10-03di-1900000000-c55a98b5b4d32b24a3cd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 10V, Positive-QTOFsplash10-01ot-9600000000-91b94305c2dea2ac1a552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 20V, Positive-QTOFsplash10-01ot-9700000000-2a1ba4afd4c6e16c135f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 40V, Positive-QTOFsplash10-0002-9000000000-788341845848b1bd60e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 10V, Negative-QTOFsplash10-03di-0900000000-8713d6562312e043b6332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 20V, Negative-QTOFsplash10-03di-0900000000-8713d6562312e043b6332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosulfate 40V, Negative-QTOFsplash10-03di-0900000000-8713d6562312e043b6332021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Mitochondria
Biospecimen Locations
  • Bile
  • Blood
  • Urine
Tissue Locations
  • Epidermis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BileDetected and Quantified1215 +/- 261 uMAdult (>18 years old)Not SpecifiedNormal details
BloodDetected and Quantified100.8 +/- 9.811 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified1.5 (0.0-3.0) uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.470-3.820 umol/mmol creatinineNot SpecifiedBothNormal details
UrineDetected and Quantified2.09 +/- 0.84 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified1.646 +/- 0.118 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified150.0 (110.0-230.0) uMAdult (>18 years old)BothHydrogen sulfide fatal poisoning details
UrineDetected and Quantified2.6 umol/mmol creatinineAdult (>18 years old)FemaleBeta-mercaptolactate-cysteine Disulfiduria details
UrineDetected and Quantified53 umol/mmol creatinineNewborn (0-30 days old)Not Specified
Molybdenum cofactor deficiency
details
UrineDetected and Quantified263 umol/mmol creatinineChildren (1-13 years old)Not Specified
Molybdenum cofactor deficiency
details
Associated Disorders and Diseases
Disease References
Hydrogen sulfide poisoning
  1. Kage S, Ikeda H, Ikeda N, Tsujita A, Kudo K: Fatal hydrogen sulfide poisoning at a dye works. Leg Med (Tokyo). 2004 Jul;6(3):182-6. [PubMed:15231289 ]
Molybdenum cofactor deficiency
  1. van Gennip AH, Abeling NG, Stroomer AE, Overmars H, Bakker HD: The detection of molybdenum cofactor deficiency: clinical symptomatology and urinary metabolite profile. J Inherit Metab Dis. 1994;17(1):142-5. [PubMed:8051926 ]
Beta-mercaptolactate-cysteine Disulfiduria
  1. Hannestad U, Martensson J, Sjodahl R, Sorbo B: 3-mercaptolactate cysteine disulfiduria: biochemical studies on affected and unaffected members of a family. Biochem Med. 1981 Aug;26(1):106-14. [PubMed:6945862 ]
Associated OMIM IDs
  • 249650 (Beta-mercaptolactate-cysteine Disulfiduria)
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
Food Biomarker OntologyNot Available
VMH IDHC01501
MarkerDB IDMDB00000125
Good Scents IDNot Available
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)Download (PDF)
General References
  1. Willis CL, Cummings JH, Neale G, Gibson GR: Nutritional aspects of dissimilatory sulfate reduction in the human large intestine. Curr Microbiol. 1997 Nov;35(5):294-8. [PubMed:9462959 ]
  2. Chatterjee BD, De PK, Sen T: Sucrose teepol tellurite agar: a new selective indicator medium for isolation of Vibrio species. J Infect Dis. 1977 Apr;135(4):654-8. [PubMed:856920 ]
  3. Rikimaru T, Kondo M, Kajimura K, Hashimoto K, Oyamada K, Sagawa K, Tanoue S, Oizumi K: Bactericidal activities of commonly used antiseptics against multidrug-resistant mycobacterium tuberculosis. Dermatology. 2002;204 Suppl 1:15-20. [PubMed:12011515 ]
  4. Maddocks JL, MacLachlan J: Application of new fluorescent thiol reagent to diagnosis of homocystinuria. Lancet. 1991 Oct 26;338(8774):1043-4. [PubMed:1681358 ]
  5. Ivankovich AD, Braverman B, Stephens TS, Shulman M, Heyman HJ: Sodium thiosulfate disposition in humans: relation to sodium nitroprusside toxicity. Anesthesiology. 1983 Jan;58(1):11-7. [PubMed:6600205 ]
  6. Kage S, Nagata T, Kudo K: Determination of thiosulfate in body fluids by GC and GC/MS. J Anal Toxicol. 1991 May-Jun;15(3):148-50. [PubMed:1943059 ]
  7. Rikimaru T, Kondo M, Kondo S, Oizumi K: Bactericidal activities of povidone-iodine against Mycobacterium. Dermatology. 1997;195 Suppl 2:104-6. [PubMed:9403266 ]
  8. Zewert TE, Pliquett UF, Vanbever R, Langer R, Weaver JC: Creation of transdermal pathways for macromolecule transport by skin electroporation and a low toxicity, pathway-enlarging molecule. Bioelectrochem Bioenerg. 1999 Oct;49(1):11-20. [PubMed:10619443 ]
  9. Freyberg RH, Block WD, Levey S: METABOLISM, TOXICITY AND MANNER OF ACTION OF GOLD COMPOUNDS USED IN THE TREATMENT OF ARTHRITIS. I. HUMAN PLASMA AND SYNOVIAL FLUID CONCENTRATION AND URINARY EXCRETION OF GOLD DURING AND FOLLOWING TREATMENT WITH GOLD SODIUM THIOMALATE, GOLD SODIUM THIOSULFATE, AND COLLOIDAL GOLD SULFIDE. J Clin Invest. 1941 Jul;20(4):401-12. [PubMed:16694848 ]
  10. Westerlund J, Pudek M, Schreiber WE: A rapid and accurate spectrofluorometric method for quantification and screening of urinary porphyrins. Clin Chem. 1988 Feb;34(2):345-51. [PubMed:3342508 ]
  11. Yatzidis H: Gestational urinary hyperthiosulfaturia protects hypercalciuric normal pregnant women from nephrolithiasis. Int Urol Nephrol. 2004;36(3):445-9. [PubMed:15783122 ]
  12. Rennels MB, Levine MM, Daya V, Angle P, Young C: Selective vs. nonselective media and direct plating vs. enrichment technique in isolation of Vibrio cholerae: recommendations for clinical laboratories. J Infect Dis. 1980 Sep;142(3):328-31. [PubMed:7003031 ]

Enzymes

General function:
Involved in thiosulfate sulfurtransferase activity
Specific function:
Transfer of a sulfur ion to cyanide or to other thiol compounds. Also has weak rhodanese activity. May have a role in cyanide degradation or in thiosulfate biosynthesis.
Gene Name:
MPST
Uniprot ID:
P25325
Molecular weight:
33178.15
Reactions
Thiosulfate + Hydrogen cyanide → Sulfite + Thiocyanatedetails
3-Mercaptopyruvic acid + Sulfite → Thiosulfate + Pyruvic aciddetails
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
UMPS
Uniprot ID:
P11172
Molecular weight:
52221.075
General function:
Involved in thiosulfate sulfurtransferase activity
Specific function:
Formation of iron-sulfur complexes, cyanide detoxification or modification of sulfur-containing enzymes. Other thiol compounds, besides cyanide, can act as sulfur ion acceptors. Also has weak mercaptopyruvate sulfurtransferase (MST) activity (By similarity). 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.
Gene Name:
TST
Uniprot ID:
Q16762
Molecular weight:
33428.69
Reactions
Thiosulfate + Hydrogen cyanide → Sulfite + Thiocyanatedetails
3-Mercaptopyruvic acid + Sulfite → Thiosulfate + Pyruvic aciddetails
General function:
Inorganic ion transport and metabolism
Specific function:
Possible role in tumorgenesis
Gene Name:
TSTD1
Uniprot ID:
Q8NFU3
Molecular weight:
12530.1