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Showing metabocard for 2-(Methylthiomethyl)furan (HMDB0032916)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:39 UTC
Update Date2023-02-21 17:22:45 UTC
HMDB IDHMDB0032916
Secondary Accession Numbers
  • HMDB32916
Metabolite Identification
Common Name2-(Methylthiomethyl)furan
Description2-(Methylthiomethyl)furan, also known as 2-furfuryl methyl sulfide or fema 3160, 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. 2-(Methylthiomethyl)furan is a garlic, horseradish, and onion tasting compound. 2-(methylthiomethyl)furan has been detected, but not quantified, in coffee and coffee products. This could make 2-(methylthiomethyl)furan a potential biomarker for the consumption of these foods.
Structure
Data?1677000165
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032916 (2-(Methylthiomethyl)furan)


  Mrv1652305261923532D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032916 (2-(Methylthiomethyl)furan)

HMDB0032916
     RDKit          3D
2-(Methylthiomethyl)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4955    0.7073   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.3077    1.0092 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -1.3499    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -0.5465    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.0689   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    0.6234   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.5472    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.1515    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    1.5151   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.0518   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    1.0903   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -2.0842    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.9410   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -0.2168   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    1.1275   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    1.0037    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
Download

3D SDF for HMDB0032916 (2-(Methylthiomethyl)furan)


  Mrv1652305261923532D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032916

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3

> <INCHI_KEY>
SKSFHXVDHVKIBN-UHFFFAOYSA-N

> <FORMULA>
C6H8OS

> <MOLECULAR_WEIGHT>
128.192

> <EXACT_MASS>
128.029585568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.899171736832132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(methylsulfanyl)methyl]furan

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.7486138386666668

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9031020126326195

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
36.0984

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(methylsulfanyl)methyl]furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032916 (2-(Methylthiomethyl)furan)

HMDB0032916
     RDKit          3D
2-(Methylthiomethyl)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4955    0.7073   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.3077    1.0092 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -1.3499    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -0.5465    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.0689   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    0.6234   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.5472    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.1515    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    1.5151   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.0518   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    1.0903   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -2.0842    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.9410   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -0.2168   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    1.1275   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    1.0037    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
Download

PDB for HMDB0032916 (2-(Methylthiomethyl)furan)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    5    7                                                  
CONECT    7    4    6                                                       
CONECT    8    1    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0032916 (2-(Methylthiomethyl)furan)

COMPND    HMDB0032916
HETATM    1  C1  UNL     1       2.495   0.707  -0.411  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.057  -0.308   1.009  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.623  -1.350   0.636  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.612  -0.547   0.427  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.994  -0.069  -0.820  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.169   0.623  -0.647  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.464   0.547   0.690  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.513  -0.151   1.262  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.762   1.515  -0.600  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.513   0.052  -1.313  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.508   1.090  -0.262  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.475  -2.084   1.453  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.858  -1.941  -0.283  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.461  -0.217  -1.758  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.737   1.127  -1.444  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.342   1.004   1.135  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4   12   13
CONECT    4    5    5    8
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
END
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SMILES for HMDB0032916 (2-(Methylthiomethyl)furan)

CSCC1=CC=CO1
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INCHI for HMDB0032916 (2-(Methylthiomethyl)furan)

InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-((methylthio)Methyl)-furanHMDB
2-((methylthio)Methyl)furanHMDB
2-(methylthio)MethylfuranHMDB
2-Furfuryl methyl sulfideHMDB
2-Furfuryl methyl sulphideHMDB
2-[(Methylsulfanyl)methyl]furanHMDB
2-[(methylthio)Methyl]-furanHMDB
FEMA 3160HMDB
Furfuryl methyl sulfideHMDB
Methyl furfuryl sulfideHMDB
2-[(Methylsulphanyl)methyl]furanGenerator
Chemical FormulaC6H8OS
Average Molecular Weight128.192
Monoisotopic Molecular Weight128.029585568
IUPAC Name2-[(methylsulfanyl)methyl]furan
Traditional Name2-[(methylsulfanyl)methyl]furan
CAS Registry Number1438-91-1
SMILES
CSCC1=CC=CO1
InChI Identifier
InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3
InChI KeySKSFHXVDHVKIBN-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
  • Oxacycle
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point64.00 to 65.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.722 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.75 g/LALOGPS
logP1.79ALOGPS
logP1.75ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.1 m³·mol⁻¹ChemAxon
Polarizability13.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+123.63731661259
DarkChem[M-H]-120.34831661259
DeepCCS[M+H]+129.79830932474
DeepCCS[M-H]-127.90330932474
DeepCCS[M-2H]-163.28230932474
DeepCCS[M+Na]+137.73930932474
AllCCS[M+H]+123.432859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.232859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-129.832859911
AllCCS[M+HCOO]-132.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Methylthiomethyl)furanCSCC1=CC=CO11470.1Standard polar33892256
2-(Methylthiomethyl)furanCSCC1=CC=CO11001.3Standard non polar33892256
2-(Methylthiomethyl)furanCSCC1=CC=CO1992.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthiomethyl)furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-a7916b99719049985af62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthiomethyl)furan 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 - 2-(Methylthiomethyl)furan 10V, Positive-QTOFsplash10-004i-0900000000-c0c5c8052a3046e7e4502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 20V, Positive-QTOFsplash10-004i-3900000000-c4b3c679fef03e44f47b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 40V, Positive-QTOFsplash10-03dj-9500000000-51b2b513d8b5ccf33f4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 10V, Negative-QTOFsplash10-004i-2900000000-0b648f12a2230def56e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 20V, Negative-QTOFsplash10-004i-8900000000-191f1b0041b412f557792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 40V, Negative-QTOFsplash10-0006-9000000000-62d05e1f2bbc4f6c1bd52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 10V, Positive-QTOFsplash10-03di-9000000000-9434ac1bfaa1bd4d3b122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 20V, Positive-QTOFsplash10-01q9-9100000000-a6f7b7fd2e2a655fb1482021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 40V, Positive-QTOFsplash10-01q9-9000000000-733cc740a0f22aea18922021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 10V, Negative-QTOFsplash10-004i-2900000000-8ec99cfefe8b612dd61a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 20V, Negative-QTOFsplash10-004i-6900000000-a14ab0093266e18a32612021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthiomethyl)furan 40V, Negative-QTOFsplash10-0a4l-9000000000-4cbbbd71a6a7ba9196902021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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 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 IDFDB010899
KNApSAcK IDNot Available
Chemspider ID452683
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound518937
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024361
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.. .