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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:16:18 UTC
Update Date2023-02-21 17:24:13 UTC
HMDB IDHMDB0034426
Secondary Accession Numbers
  • HMDB34426
Metabolite Identification
Common Name(-)-1-Methylpropyl 1-propenyl disulfide
Description(-)-1-Methylpropyl 1-propenyl disulfide, also known as 2-[(1E)-prop-1-en-1-yldisulphanyl]butane, belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl) (-)-1-Methylpropyl 1-propenyl disulfide has been detected, but not quantified in, green vegetables and herbs and spices. This could make (-)-1-methylpropyl 1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-1-Methylpropyl 1-propenyl disulfide.
Structure
Data?1677000253
Synonyms
ValueSource
(-)-1-Methylpropyl 1-propenyl disulphideGenerator
2-[(1E)-Prop-1-en-1-yldisulphanyl]butaneHMDB
Chemical FormulaC7H14S2
Average Molecular Weight162.316
Monoisotopic Molecular Weight162.053691828
IUPAC Name2-[(1E)-prop-1-en-1-yldisulfanyl]butane
Traditional Name2-[(1E)-prop-1-en-1-yldisulfanyl]butane
CAS Registry NumberNot Available
SMILES
CCC(C)SS\C=C\C
InChI Identifier
InChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyIOVUOUZQSDBAQN-GQCTYLIASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • Sulfenyl compound
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP4.64ALOGPS
logP3.33ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.16 m³·mol⁻¹ChemAxon
Polarizability18.62 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]+139.35631661259
DarkChem[M-H]-133.80331661259
DeepCCS[M+H]+139.04430932474
DeepCCS[M-H]-136.03830932474
DeepCCS[M-2H]-172.92530932474
DeepCCS[M+Na]+148.21730932474
AllCCS[M+H]+136.532859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+141.032859911
AllCCS[M-H]-141.832859911
AllCCS[M+Na-2H]-144.732859911
AllCCS[M+HCOO]-147.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-1-Methylpropyl 1-propenyl disulfideCCC(C)SS\C=C\C1485.8Standard polar33892256
(-)-1-Methylpropyl 1-propenyl disulfideCCC(C)SS\C=C\C1139.0Standard non polar33892256
(-)-1-Methylpropyl 1-propenyl disulfideCCC(C)SS\C=C\C1168.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9200000000-09bbd644b4c1c93fe4d62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-1-Methylpropyl 1-propenyl 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-Methylpropyl 1-propenyl disulfide 10V, Positive-QTOFsplash10-03di-8900000000-948e7af9beb5b5e357032016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 20V, Positive-QTOFsplash10-0a4i-9400000000-63b33ac2ea029f372b4b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 40V, Positive-QTOFsplash10-052f-9000000000-7336e3621d642322bcb82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 10V, Negative-QTOFsplash10-03di-2900000000-3c2a93ffed804f26e9bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 20V, Negative-QTOFsplash10-00dr-9100000000-2aae8c325b76b84882232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 40V, Negative-QTOFsplash10-0zfr-9400000000-8ef95000815af5aecaa12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 10V, Positive-QTOFsplash10-000i-9200000000-85500af47a4f8927f0502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 20V, Positive-QTOFsplash10-0ab9-9000000000-00b514a1b1b9c4eb2c672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 40V, Positive-QTOFsplash10-006x-9000000000-bb914ad9877b943ad0d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 10V, Negative-QTOFsplash10-052r-9000000000-703cc28e414ac2ca05fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 20V, Negative-QTOFsplash10-00di-9000000000-0223cf81fa43477ff2092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-1-Methylpropyl 1-propenyl disulfide 40V, Negative-QTOFsplash10-03k9-9000000000-725481b6e71cfbff4be82021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB012824
KNApSAcK IDNot Available
Chemspider ID35013717
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91704044
PDB IDNot Available
ChEBI ID166591
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .