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Showing metabocard for 2-Methyl-3-(methyldithio)furan (HMDB0040199)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:18 UTC
Update Date2023-02-21 17:27:52 UTC
HMDB IDHMDB0040199
Secondary Accession Numbers
  • HMDB40199
Metabolite Identification
Common Name2-Methyl-3-(methyldithio)furan
Description2-Methyl-3-(methyldithio)furan 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-Methyl-3-(methyldithio)furan is a beef, cooked meat, and meaty tasting compound. 2-Methyl-3-(methyldithio)furan has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, fats and oils, and robusta coffees (Coffea canephora). This could make 2-methyl-3-(methyldithio)furan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-3-(methyldithio)furan.
Structure
Data?1677000472
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040199 (2-Methyl-3-(methyldithio)furan)

  Mrv1652305261923542D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    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
    0.9803   -0.1553    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0040199 (2-Methyl-3-(methyldithio)furan)

HMDB0040199
     RDKit          3D
2-Methyl-3-(methyldithio)furan
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.4388   -1.0229    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -1.1149   -0.8225 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -1.3920   -0.3080 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    0.1426   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.4005   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    2.2675    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    1.5657    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    0.2825    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.8199    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.7611    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.0155    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -1.2421    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    1.7091   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    3.3529    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -0.5922    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -1.0517    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -1.7396   -0.0356 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8  4  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0040199 (2-Methyl-3-(methyldithio)furan)

  Mrv1652305261923542D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    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
    0.9803   -0.1553    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040199

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSC1=C(C)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3

> <INCHI_KEY>
SRUTWBWLFKSTIS-UHFFFAOYSA-N

> <FORMULA>
C6H8OS2

> <MOLECULAR_WEIGHT>
160.257

> <EXACT_MASS>
160.001656258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.181332422806353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-(methyldisulfanyl)furan

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.3018071513333336

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.845162532869016

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
42.466800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(methyldisulfanyl)furan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040199 (2-Methyl-3-(methyldithio)furan)

HMDB0040199
     RDKit          3D
2-Methyl-3-(methyldithio)furan
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.4388   -1.0229    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -1.1149   -0.8225 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -1.3920   -0.3080 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    0.1426   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.4005   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    2.2675    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    1.5657    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    0.2825    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.8199    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.7611    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.0155    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -1.2421    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    1.7091   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    3.3529    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -0.5922    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -1.0517    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -1.7396   -0.0356 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8  4  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0040199 (2-Methyl-3-(methyldithio)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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -1.971   3.157   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0      -1.651   1.651   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    1    6    7                                                  
CONECT    6    3    5    9                                                  
CONECT    7    4    5                                                       
CONECT    8    2    9                                                       
CONECT    9    6    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040199 (2-Methyl-3-(methyldithio)furan)

COMPND    HMDB0040199
HETATM    1  C1  UNL     1       3.439  -1.023   0.651  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.388  -1.115  -0.822  1.00  0.00           S  
HETATM    3  S2  UNL     1       0.349  -1.392  -0.308  1.00  0.00           S  
HETATM    4  C2  UNL     1      -0.501   0.143  -0.096  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.015   1.401  -0.228  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.028   2.268   0.034  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.102   1.566   0.306  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.822   0.282   0.237  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.791  -0.820   0.483  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.139  -1.761   1.420  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.408   0.016   1.029  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.480  -1.242   0.328  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.025   1.709  -0.483  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.018   3.353   0.029  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.791  -0.592   0.114  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.755  -1.052   1.571  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.433  -1.740  -0.036  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4
CONECT    4    5    8    8
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8
CONECT    8    9
CONECT    9   15   16   17
END
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SMILES for HMDB0040199 (2-Methyl-3-(methyldithio)furan)

CSSC1=C(C)OC=C1
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INCHI for HMDB0040199 (2-Methyl-3-(methyldithio)furan)

InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-Methylfuryl-3)methyl disulfideHMDB
2-Methyl-3-(methyldithio)-furanHMDB
2-Methyl-[3-methyldithio]-furaneHMDB
Disulfide, 2-methyl-3-furyl methylHMDB
FEMA 3573HMDB
Furan, 2-methyl-3-(methyldithio)HMDB
Methyl 2-methyl-3-furanyl disulfideHMDB
Methyl 2-methyl-3-furyl disulfideHMDB
2-Methyl-3-(methyldisulphanyl)furanGenerator
Chemical FormulaC6H8OS2
Average Molecular Weight160.257
Monoisotopic Molecular Weight160.001656258
IUPAC Name2-methyl-3-(methyldisulfanyl)furan
Traditional Name2-methyl-3-(methyldisulfanyl)furan
CAS Registry Number65505-17-1
SMILES
CSSC1=C(C)OC=C1
InChI Identifier
InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3
InChI KeySRUTWBWLFKSTIS-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
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 Point213.00 to 217.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility184.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.278 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB019911
KNApSAcK IDNot Available
Chemspider ID43352
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound47649
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036881
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.. .