Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:22 UTC
Update Date2023-02-21 17:19:56 UTC
HMDB IDHMDB0031162
Secondary Accession Numbers
  • HMDB31162
Metabolite Identification
Common Name3,3'-Thiobispropanoic acid
Description3,3'-Thiobispropanoic acid, also known as thiodipropionic acid, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 3,3'-Thiobispropanoic acid.
Structure
Data?1676999996
Synonyms
ValueSource
3,3'-ThiobispropanoateGenerator
Thiodipropionic acidMeSH
3,3'-Thiobis(propanoic acid)HMDB
3,3'-Thiobis-propanoic acidHMDB
3,3'-Thiodi-propionic acidHMDB
3,3'-Thiodipropanoic acidHMDB
3,3'-Thiodipropionic acid, 8ciHMDB
4-Thiaheptanedioic acidHMDB
beta ,beta '-Thiodipropionic acidHMDB
Bis(2-carboxyethyl) sulfideHMDB
Diethyl sulfide 2,2'-dicarboxylic acidHMDB
Diethyl sulfide b,b'-dicarboxylic acidHMDB
Sulfide, bis(2-carboxyethyl)HMDB
Thiodihydracrylic acidHMDB
Tyox aHMDB
3-[(2-Carboxyethyl)sulfanyl]propanoateGenerator
3-[(2-Carboxyethyl)sulphanyl]propanoateGenerator
3-[(2-Carboxyethyl)sulphanyl]propanoic acidGenerator
Chemical FormulaC6H10O4S
Average Molecular Weight178.206
Monoisotopic Molecular Weight178.029979498
IUPAC Name3-[(2-carboxyethyl)sulfanyl]propanoic acid
Traditional Namepropanoic acid, 3,3'-thiobis-
CAS Registry Number111-17-1
SMILES
OC(=O)CCSCCC(O)=O
InChI Identifier
InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChI KeyODJQKYXPKWQWNK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point134 °CNot Available
Boiling Point409.28 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility37.2 mg/mL at 26 °CNot Available
LogP-0.062 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.2 g/LALOGPS
logP0.19ALOGPS
logP0.45ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.86ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.56 m³·mol⁻¹ChemAxon
Polarizability17.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.41731661259
DarkChem[M-H]-132.03231661259
DeepCCS[M+H]+133.15630932474
DeepCCS[M-H]-129.88930932474
DeepCCS[M-2H]-166.43830932474
DeepCCS[M+Na]+141.76930932474
AllCCS[M+H]+136.732859911
AllCCS[M+H-H2O]+133.132859911
AllCCS[M+NH4]+140.132859911
AllCCS[M+Na]+141.132859911
AllCCS[M-H]-138.032859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-142.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,3'-Thiobispropanoic acidOC(=O)CCSCCC(O)=O2803.9Standard polar33892256
3,3'-Thiobispropanoic acidOC(=O)CCSCCC(O)=O1396.6Standard non polar33892256
3,3'-Thiobispropanoic acidOC(=O)CCSCCC(O)=O1640.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,3'-Thiobispropanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCSCCC(=O)O1680.2Semi standard non polar33892256
3,3'-Thiobispropanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCSCCC(=O)O[Si](C)(C)C1782.6Semi standard non polar33892256
3,3'-Thiobispropanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCSCCC(=O)O1936.6Semi standard non polar33892256
3,3'-Thiobispropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCSCCC(=O)O[Si](C)(C)C(C)(C)C2234.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,3'-Thiobispropanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9700000000-354ca3b42ce11453c0952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3'-Thiobispropanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00g3-9720000000-f8705be155fbe507be6a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3'-Thiobispropanoic acid 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 - 3,3'-Thiobispropanoic acid 45V, Negative-QTOFsplash10-0a4i-0900000000-475c17dc4ba04668fbba2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 6V, Positive-QTOFsplash10-001c-9600000000-b96069a2546eb1aaf1852021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 60V, Negative-QTOFsplash10-0a4i-0900000000-8b28db6445f07df794c82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 15V, Negative-QTOFsplash10-0a4i-0900000000-0a15201cc7386c8869892021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 30V, Negative-QTOFsplash10-0a4i-0900000000-47ec0acd9aec72ffb0e32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 10V, Positive-QTOFsplash10-01t9-3900000000-76f06b92632950ed9fd62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 20V, Positive-QTOFsplash10-0ab9-9600000000-0e51c2e8c073633468662016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 40V, Positive-QTOFsplash10-0ab9-9100000000-05dd54ffe8222cbaa1cc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 10V, Negative-QTOFsplash10-056r-1900000000-228e87ee9db972c186a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 20V, Negative-QTOFsplash10-0a4i-5900000000-9f32c5fd062110ac24c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 40V, Negative-QTOFsplash10-0ac9-9200000000-22a7a2cd736e0d4a3b612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 10V, Positive-QTOFsplash10-07br-4900000000-81416df867458f622e7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 20V, Positive-QTOFsplash10-0abi-9200000000-e84dfe81aaeb45f4f56b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-a9a3636c88bb4cda21bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 10V, Negative-QTOFsplash10-0a4r-9600000000-678e4a2c9c944e7f67452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 20V, Negative-QTOFsplash10-053r-9100000000-f383a96fc4dfeadf58fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3'-Thiobispropanoic acid 40V, Negative-QTOFsplash10-0540-9000000000-a4211ff62117158e6a652021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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+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
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003177
KNApSAcK IDNot Available
Chemspider ID7805
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8096
PDB IDNot Available
ChEBI ID1093323
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1182081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .