Showing metabocard for 2-methyl-3-methyldithiofuran (MMDBc0033487)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:41 UTC
Update Date2024-09-29 11:43:50 UTC
Metabolite IDMMDBc0033487
Metabolite Identification
Common Name2-methyl-3-methyldithiofuran
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46e480fa98>


  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 #<Metabolite:0x00007f46e480fa98>

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 #<Metabolite:0x00007f46e480fa98>


  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>
MMDBc0033487

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f46e480fa98>

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 #<Metabolite:0x00007f46e480fa98>

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 #<Metabolite:0x00007f46e480fa98>

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 #<Metabolite:0x00007f46e480fa98>

CSSC1=C(C)OC=C1
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INCHI for #<Metabolite:0x00007f46e480fa98>

InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3
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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
Molecular FormulaC6H8OS2
Average Mass160.257
Monoisotopic Mass160.001656258
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