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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:07 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032496
Secondary Accession Numbers
  • HMDB32496
Metabolite Identification
Common NamePropyl propane thiosulfonate
DescriptionPropyl propane thiosulfonate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Propyl propane thiosulfonate is an alliaceous and roasted tasting compound. Propyl propane thiosulfonate has been detected, but not quantified in, garden onions (Allium cepa). This could make propyl propane thiosulfonate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Propyl propane thiosulfonate.
Structure
Data?1563862269
Synonyms
ValueSource
Propyl propane thiosulfonic acidGenerator
Propyl propane thiosulphonateGenerator
Propyl propane thiosulphonic acidGenerator
Dipropyl thiosulfonateHMDB
Propyl propanethiosulfonateHMDB
1,3-Dimethyl 2-(3-oxocyclohexyl)propanedioic acidGenerator
Chemical FormulaC11H16O5
Average Molecular Weight228.2417
Monoisotopic Molecular Weight228.099773622
IUPAC Name1,3-dimethyl 2-(3-oxocyclohexyl)propanedioate
Traditional Name1,3-dimethyl 2-(3-oxocyclohexyl)propanedioate
CAS Registry Number1113-13-9
SMILES
COC(=O)C(C1CCCC(=O)C1)C(=O)OC
InChI Identifier
InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3
InChI KeyXRRVFMYYAGGSJO-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
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Cyclic ketone
  • Ketone
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point113.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.285 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.77 g/LALOGPS
logP0.53ALOGPS
logP0.93ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)16.04ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.89 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings1ChemAxon
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]+155.28231661259
DarkChem[M-H]-150.08931661259
DeepCCS[M+H]+145.26630932474
DeepCCS[M-H]-142.90830932474
DeepCCS[M-2H]-177.82530932474
DeepCCS[M+Na]+152.42630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl propane thiosulfonateCOC(=O)C(C1CCCC(=O)C1)C(=O)OC2401.2Standard polar33892256
Propyl propane thiosulfonateCOC(=O)C(C1CCCC(=O)C1)C(=O)OC1627.1Standard non polar33892256
Propyl propane thiosulfonateCOC(=O)C(C1CCCC(=O)C1)C(=O)OC1636.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Propyl propane thiosulfonate,1TMS,isomer #1COC(=O)C(C(=O)OC)C1C=C(O[Si](C)(C)C)CCC11729.6Semi standard non polar33892256
Propyl propane thiosulfonate,1TMS,isomer #1COC(=O)C(C(=O)OC)C1C=C(O[Si](C)(C)C)CCC11675.4Standard non polar33892256
Propyl propane thiosulfonate,1TMS,isomer #2COC(=O)C(C(=O)OC)C1CCC=C(O[Si](C)(C)C)C11729.9Semi standard non polar33892256
Propyl propane thiosulfonate,1TMS,isomer #2COC(=O)C(C(=O)OC)C1CCC=C(O[Si](C)(C)C)C11692.3Standard non polar33892256
Propyl propane thiosulfonate,1TBDMS,isomer #1COC(=O)C(C(=O)OC)C1C=C(O[Si](C)(C)C(C)(C)C)CCC11947.7Semi standard non polar33892256
Propyl propane thiosulfonate,1TBDMS,isomer #1COC(=O)C(C(=O)OC)C1C=C(O[Si](C)(C)C(C)(C)C)CCC11885.1Standard non polar33892256
Propyl propane thiosulfonate,1TBDMS,isomer #2COC(=O)C(C(=O)OC)C1CCC=C(O[Si](C)(C)C(C)(C)C)C11949.9Semi standard non polar33892256
Propyl propane thiosulfonate,1TBDMS,isomer #2COC(=O)C(C(=O)OC)C1CCC=C(O[Si](C)(C)C(C)(C)C)C11874.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propyl propane thiosulfonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9710000000-b851f54033bb9f192ca62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl propane thiosulfonate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 10V, Positive-QTOFsplash10-004i-0490000000-f302dbe0149cd115f3d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 20V, Positive-QTOFsplash10-0002-9650000000-9efa91298ca958e882cc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 40V, Positive-QTOFsplash10-0a4i-3900000000-f1abef33ee3301958b8a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 10V, Negative-QTOFsplash10-004i-0390000000-571c5d75bccb19aa75312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 20V, Negative-QTOFsplash10-00p0-0950000000-3e49ffbffe05d4e560b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 40V, Negative-QTOFsplash10-0a4r-3900000000-97aee02cdbb6e9c60de22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 10V, Positive-QTOFsplash10-01t9-0490000000-6d8c83e120f55359afc52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 20V, Positive-QTOFsplash10-002b-9630000000-9a71de85a2b3273ec5c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 40V, Positive-QTOFsplash10-004i-9000000000-566668aea8ffd8d67ff92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 10V, Negative-QTOFsplash10-004i-0950000000-d08b630aa868e9ab60de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 20V, Negative-QTOFsplash10-0a6r-1920000000-09b0b1ba1cc8f67db0c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 40V, Negative-QTOFsplash10-0551-7930000000-7b0aff85643ba9f997e92021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010144
KNApSAcK IDNot Available
Chemspider ID318098
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound358296
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1593711
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .