Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:31 UTC
Update Date2022-03-07 02:53:34 UTC
HMDB IDHMDB0033061
Secondary Accession Numbers
  • HMDB33061
Metabolite Identification
Common Name1-(Methylsulfinyl)propyl propyl disulfide
Description1-(Methylsulfinyl)propyl propyl disulfide, also known as 1-methanesulphinyl-1-(propyldisulphanyl)propane, belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 1-(Methylsulfinyl)propyl propyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), red onion, welsh onions (Allium fistulosum), green onion, and onion-family vegetables. This could make 1-(methylsulfinyl)propyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(Methylsulfinyl)propyl propyl disulfide.
Structure
Data?1563862346
Synonyms
ValueSource
1-(Methylsulphinyl)propyl propyl disulphideGenerator
1-Methanesulphinyl-1-(propyldisulphanyl)propaneHMDB
Chemical FormulaC7H16OS3
Average Molecular Weight212.396
Monoisotopic Molecular Weight212.036327204
IUPAC Name1-methanesulfinyl-1-(propyldisulfanyl)propane
Traditional Name1-methanesulfinyl-1-(propyldisulfanyl)propane
CAS Registry Number132216-21-8
SMILES
CCCSSC(CC)S(C)=O
InChI Identifier
InChI=1S/C7H16OS3/c1-4-6-9-10-7(5-2)11(3)8/h7H,4-6H2,1-3H3
InChI KeySEEVCAXKLHCWMN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfoxide
  • Organic disulfide
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1310 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.94 g/LALOGPS
logP2.31ALOGPS
logP1.75ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.28 m³·mol⁻¹ChemAxon
Polarizability23.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.21431661259
DarkChem[M-H]-141.62931661259
DeepCCS[M+H]+145.39630932474
DeepCCS[M-H]-142.30230932474
DeepCCS[M-2H]-179.52230932474
DeepCCS[M+Na]+154.47230932474
AllCCS[M+H]+145.432859911
AllCCS[M+H-H2O]+142.132859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.332859911
AllCCS[M-H]-148.332859911
AllCCS[M+Na-2H]-150.632859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(Methylsulfinyl)propyl propyl disulfideCCCSSC(CC)S(C)=O2109.3Standard polar33892256
1-(Methylsulfinyl)propyl propyl disulfideCCCSSC(CC)S(C)=O1548.0Standard non polar33892256
1-(Methylsulfinyl)propyl propyl disulfideCCCSSC(CC)S(C)=O1531.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9700000000-41b655b58f489921b4a52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 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 - 1-(Methylsulfinyl)propyl propyl disulfide 10V, Positive-QTOFsplash10-01ot-4920000000-64f9efa1eab001fa48da2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 20V, Positive-QTOFsplash10-0a4l-9800000000-f86a5346972db26949b72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 40V, Positive-QTOFsplash10-004l-9100000000-efb9c10016d8292744692016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 10V, Negative-QTOFsplash10-03di-9100000000-b37a5efecbfef6a772f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 20V, Negative-QTOFsplash10-03di-9100000000-75ef4e0849c0cabecc732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 40V, Negative-QTOFsplash10-03di-9000000000-f51d72d356c0a86709272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 10V, Positive-QTOFsplash10-00tr-4900000000-c50472a68ecdf2ba73432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 20V, Positive-QTOFsplash10-004i-9200000000-27f66f5d7a23fe8957f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 40V, Positive-QTOFsplash10-002f-9000000000-fe40cb37fa4c348b48642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 10V, Negative-QTOFsplash10-03di-9210000000-e059c4d855f463f8ec6f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 20V, Negative-QTOFsplash10-03mi-9000000000-ff244893be210255925f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 40V, Negative-QTOFsplash10-03k9-9000000000-e8e58fd209c455e91e0d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB011054
KNApSAcK IDNot Available
Chemspider ID35013536
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14704627
PDB IDNot Available
ChEBI ID174075
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1833121
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.. .