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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:59 UTC
Update Date2023-02-21 17:21:51 UTC
HMDB IDHMDB0032289
Secondary Accession Numbers
  • HMDB32289
Metabolite Identification
Common NameFurfuryl propyl disulfide
DescriptionFurfuryl propyl disulfide belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on Furfuryl propyl disulfide.
Structure
Data?1677000111
Synonyms
ValueSource
Furfuryl propyl disulphideGenerator
2-[(Propyldisulphanyl)methyl]furanHMDB
Chemical FormulaC8H12OS2
Average Molecular Weight188.31
Monoisotopic Molecular Weight188.032956386
IUPAC Name2-[(propyldisulfanyl)methyl]furan
Traditional Name2-[(propyldisulfanyl)methyl]furan
CAS Registry Number252736-36-0
SMILES
CCCSSCC1=CC=CO1
InChI Identifier
InChI=1S/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3
InChI KeyYCXWJNAAXGVFED-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Dialkyldisulfide
  • Organic disulfide
  • Oxacycle
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
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 Solubility0.073 g/LALOGPS
logP3.29ALOGPS
logP2.73ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.48 m³·mol⁻¹ChemAxon
Polarizability20.92 ųChemAxon
Number of Rings1ChemAxon
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]+140.18431661259
DarkChem[M-H]-135.43231661259
DeepCCS[M+H]+142.48230932474
DeepCCS[M-H]-140.15430932474
DeepCCS[M-2H]-176.74430932474
DeepCCS[M+Na]+151.6630932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+141.532859911
AllCCS[M+Na]+142.632859911
AllCCS[M-H]-141.832859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-145.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Furfuryl propyl disulfideCCCSSCC1=CC=CO11847.4Standard polar33892256
Furfuryl propyl disulfideCCCSSCC1=CC=CO11378.9Standard non polar33892256
Furfuryl propyl disulfideCCCSSCC1=CC=CO11375.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-6c5be026ec464d69403e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl 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 - Furfuryl propyl disulfide 10V, Positive-QTOFsplash10-000i-3900000000-ecd11e205a39e29ce9402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 20V, Positive-QTOFsplash10-0006-9700000000-7e9778b9080dbda6e7a62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 40V, Positive-QTOFsplash10-0006-9100000000-064e4612002c0e377cdd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 10V, Negative-QTOFsplash10-000i-1900000000-36471c80a40e979e639a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 20V, Negative-QTOFsplash10-03fr-9700000000-83c1b5cd7a84ba09839e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 40V, Negative-QTOFsplash10-0gwu-9200000000-ffd7b79b4e9a6deae69d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 10V, Negative-QTOFsplash10-0229-9800000000-98da74cde06d046aebe12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 20V, Negative-QTOFsplash10-03di-5900000000-f2f88ca31ade1a35ced52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 40V, Negative-QTOFsplash10-0600-9100000000-d70c9210a7450adef5462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 10V, Positive-QTOFsplash10-075a-9800000000-06650df35acf67f3f9e42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 20V, Positive-QTOFsplash10-03e9-8900000000-85abb20d89ff9779341d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl propyl disulfide 40V, Positive-QTOFsplash10-000x-9100000000-1ef7ccde9780122a89292021-09-24Wishart 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 IDFDB009457
KNApSAcK IDNot Available
Chemspider ID19571925
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15743318
PDB IDNot Available
ChEBI IDNot Available
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. (). EAFUS: Everything Added to Food in the United States.. .