Showing metabocard for 2-(Furan-2-ylmethyldisulfanylmethyl)furan (LMDB00948)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-01 23:24:22 UTC
Update Date2016-08-02 20:40:47 UTC
LmdbLMDB00948
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(Furan-2-ylmethyldisulfanylmethyl)furan
DescriptionBis(2-furanylmethyl) 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. Bis(2-furanylmethyl) disulfide is a cabbage, chicken, and coffee tasting compound. Bis(2-furanylmethyl) disulfide has been detected, but not quantified in, several different foods, such as coffee and coffee products, anatidaes (Anatidae), cereals and cereal products, breakfast cereal, and chickens (Gallus gallus). This could make bis(2-furanylmethyl) disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bis(2-furanylmethyl) disulfide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis(2-furanylmethyl) disulphideGenerator
2,2'-(Dithiobis(methylene))bis-furanHMDB
2,2'-(Dithiobis(methylene))bisfuranHMDB
2,2'-(Dithiodimethylene)di-furanHMDB
2,2'-(Dithiodimethylene)difuranHMDB
2,2'-[Dithiobis(methylene)]bis-furanHMDB
2,2'-[Dithiobis(methylene)]bisfuranHMDB
2,2'-[Dithiobis(methylene)]bisfuran, 9ciHMDB
2-([(2-Furylmethyl)disulfanyl]methyl)furanHMDB
2-Difurfuryl disulfideHMDB
2-Furfuryl disulfideHMDB
Bis(2-furfuryl) disulfideHMDB
Bis(2-furfuryl)disulfideHMDB
Bis(2-furylmethyl) disulphideHMDB
Bis(2-furylmethyl)disulfideHMDB
Bis-(furylmethyl) disulfideHMDB
Bis-2-furfuryldisulphideHMDB
Bis-furfuryl disulfideHMDB
Di-2-furfuryl disulfideHMDB
Difurfuryl disulfideHMDB
DifurfuryldisulfideHMDB
FEMA 3146HMDB
Furfuryl disulfideHMDB
2-({[(furan-2-yl)methyl]disulphanyl}methyl)furanGenerator
Chemical FormulaC10H10O2S2
Average Molecular Weight226.315
Monoisotopic Molecular Weight226.012220944
IUPAC Name2-({[(furan-2-yl)methyl]disulfanyl}methyl)furan
Traditional Name2-{[(furan-2-ylmethyl)disulfanyl]methyl}furan
CAS Registry NumberNot Available
SMILES
C(SSCC1=CC=CO1)C1=CC=CO1
InChI Identifier
InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2
InChI KeyCBJPZHSWLMJQRI-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
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.22ALOGPS
logP2.41ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability23.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-695c41cfbd193f9ee2dbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-6513dfd7ccc2c0fe2781Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-1970000000-54dc2e0918efabb6ff5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-8900000000-1e716c0c77cceaca9d0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-d789644f67b7bbc21aacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1910000000-c5a98e6d0877a6f503c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pc-9610000000-433edcf7998fe872054fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1950000000-705199837ef47f0e21f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9710000000-a03ce2925906065ebc79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-d7bd21f6b85214e3f06fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-914fd82d32599c15e5e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-d90a11ec6203520f359eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-9300000000-0c1cf1cfab4f950b5b96Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Beef Stock Samples
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
Beef Stock SamplesDetected and Quantified0.000308 uMNot AvailableBovine details
DrugBank IDNot Available
HMDB IDHMDB0029988
FooDB IDFDB001276
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID19306
ChEBI ID855724
PubChem Compound ID20499
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available