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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:58 UTC
Update Date2019-07-23 06:10:43 UTC
HMDB IDHMDB0032288
Secondary Accession Numbers
  • HMDB32288
Metabolite Identification
Common NameFurfuryl 2-methyl-3-furyl disulfide
DescriptionFurfuryl 2-methyl-3-furyl disulfide, also known as (2-methylfuryl-3) furfuryl disulfide or 1-ethyltridecyl 2-furoate, 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 2-methyl-3-furyl disulfide.
Structure
Data?1563862243
Synonyms
ValueSource
Furfuryl 2-methyl-3-furyl disulphideGenerator
(2-Methyl-3-furanyl) (2-furfuryl) disulfideHMDB
(2-Methylfuryl-3) furfuryl disulfideHMDB
1-Ethyltridecyl 2-furoateHMDB
2-Furancarboxylic acid, 3-pentadecyl esterHMDB
2-Furfuryl 2-methyl-3-furyl disulfideHMDB
2-Methyl-3-(2-furanylmethyldithio)furanHMDB
2-Methyl-3-furyl 2-furylmethyl disulphideHMDB
2-Methyl-3-[(2-furyl-methyl)dithio]furanHMDB
3-{[(furan-2-yl)methyl]disulphanyl}-2-methylfuranHMDB
Chemical FormulaC10H10O2S2
Average Molecular Weight226.315
Monoisotopic Molecular Weight226.012220944
IUPAC Name3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran
Traditional Name3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran
CAS Registry Number109537-55-5
SMILES
CC1=C(SSCC2=CC=CO2)C=CO1
InChI Identifier
InChI=1S/C10H10O2S2/c1-8-10(4-6-11-8)14-13-7-9-3-2-5-12-9/h2-6H,7H2,1H3
InChI KeyFVCZDGBJCOHRKY-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
  • 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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.043 g/LALOGPS
logP10(3.4) g/LALOGPS
logP10(2.83) g/LChemAxon
logS10(-3.7) g/LALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.55 m³·mol⁻¹ChemAxon
Polarizability23.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.3231661259
DarkChem[M-H]-144.50331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4910000000-43e2f9fe5aed068af7d52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl 2-methyl-3-furyl 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 2-methyl-3-furyl disulfide 10V, Positive-QTOFsplash10-004i-0490000000-224313e76c5fdeb75d832016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 20V, Positive-QTOFsplash10-01t9-1970000000-7e8c0195148e59a9bb9a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 40V, Positive-QTOFsplash10-044r-9400000000-dc80218c9ce42763fe382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 10V, Negative-QTOFsplash10-004i-0190000000-9919cbbe40d8352451972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 20V, Negative-QTOFsplash10-03di-2900000000-8c1a08bab3e643d8d8ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 40V, Negative-QTOFsplash10-03du-5900000000-205f3d1d2b9f2878dfa22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 10V, Negative-QTOFsplash10-000i-9100000000-e7b69fd1c5c6a5c562392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 20V, Negative-QTOFsplash10-03di-4900000000-99c89410fb1715bb9eb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 40V, Negative-QTOFsplash10-02t9-9200000000-c65a84842ad5ac3a30b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 10V, Positive-QTOFsplash10-044l-3910000000-61a1151ef10c028bd93d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 20V, Positive-QTOFsplash10-03l3-9500000000-d2f85bcb91227686d7c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl 2-methyl-3-furyl disulfide 40V, Positive-QTOFsplash10-03ec-9300000000-d1540b7bdf0035ffdd262021-09-22Wishart 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 IDFDB009456
KNApSAcK IDNot Available
Chemspider ID459073
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526616
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.. .