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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:51:00 UTC
Update Date2023-02-21 17:22:34 UTC
HMDB IDHMDB0032653
Secondary Accession Numbers
  • HMDB32653
Metabolite Identification
Common Name(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide
Description(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide, also known as 3-{[(1E)-3-methanesulphinylprop-1-en-1-yl]disulphanyl}prop-1-ene, 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) (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide has been detected, but not quantified in, several different foods, such as red onion, welsh onions (Allium fistulosum), garden onion (var.), green onion, and garlics (Allium sativum). This could make (Z)-[3-(methylsulfinyl)-1-propenyl] 2-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide.
Structure
Thumb
Synonyms
ValueSource
(Z)-[3-(Methylsulphinyl)-1-propenyl] 2-propenyl disulphideGenerator
3-{[(1E)-3-methanesulphinylprop-1-en-1-yl]disulphanyl}prop-1-eneHMDB
Chemical FormulaC7H12OS3
Average Molecular Weight208.365
Monoisotopic Molecular Weight208.005027076
IUPAC Name3-{[(1E)-3-methanesulfinylprop-1-en-1-yl]disulfanyl}prop-1-ene
Traditional Name3-{[(1E)-3-methanesulfinylprop-1-en-1-yl]disulfanyl}prop-1-ene
CAS Registry Number104324-40-5
SMILES
CS(=O)C\C=C\SSCC=C
InChI Identifier
InChI=1S/C7H12OS3/c1-3-5-9-10-6-4-7-11(2)8/h3-4,6H,1,5,7H2,2H3/b6-4+
InChI KeyFPQGSXSLZNUUFB-GQCTYLIASA-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
  • Allyl sulfur compound
  • 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
RoleNot Available
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 Solubility4.47 g/LALOGPS
logP1.94ALOGPS
logP0.77ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)16.01ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.87 m³·mol⁻¹ChemAxon
Polarizability21.79 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]+146.73131661259
DarkChem[M-H]-143.98531661259
DeepCCS[M+H]+140.35430932474
DeepCCS[M-H]-137.72730932474
DeepCCS[M-2H]-173.75230932474
DeepCCS[M+Na]+149.09730932474
AllCCS[M+H]+143.832859911
AllCCS[M+H-H2O]+140.332859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+147.932859911
AllCCS[M-H]-145.132859911
AllCCS[M+Na-2H]-147.232859911
AllCCS[M+HCOO]-149.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfideCS(=O)C\C=C\SSCC=C2463.3Standard polar33892256
(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfideCS(=O)C\C=C\SSCC=C1678.2Standard non polar33892256
(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfideCS(=O)C\C=C\SSCC=C1592.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-5fb164e6aa06d22291d82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-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 - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 10V, Positive-QTOFsplash10-0a4i-4970000000-1642ccb6cca49a31f7cf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 20V, Positive-QTOFsplash10-0fdo-8910000000-ee72423642c81e1e69b42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 40V, Positive-QTOFsplash10-00dl-9100000000-5b82ccdb94fa63125b242016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 10V, Negative-QTOFsplash10-03di-9530000000-90c9fc75f5f2e9a38e602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 20V, Negative-QTOFsplash10-03di-9000000000-3f73a95c98740b3f629d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 40V, Negative-QTOFsplash10-03di-9100000000-9589d905d0b32e94671b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 10V, Negative-QTOFsplash10-01q9-9700000000-2d4ca4a394316eb3c56a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 20V, Negative-QTOFsplash10-03di-9300000000-dc9d7345ae79786683a52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 40V, Negative-QTOFsplash10-03di-9000000000-7ad971c0334169d90b922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 10V, Positive-QTOFsplash10-0fk9-7900000000-30a9ec9103a8ed6091822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 20V, Positive-QTOFsplash10-0fdo-9200000000-75b4b36f7cf0ba93cbda2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide 40V, Positive-QTOFsplash10-03k9-9000000000-f62f35129934a42175c72021-09-24Wishart 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

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
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010603
KNApSAcK IDNot Available
Chemspider ID14860554
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20216911
PDB IDNot Available
ChEBI ID174030
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.. .