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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:41 UTC
Update Date2025-01-16 06:42:01 UTC
Metabolite IDMMDBc0033487
Metabolite Identification
Common Name2-methyl-3-methyldithiofuran
Description2-Methyl-3-(methyldithio)furan is found in alcoholic beverages. 2-Methyl-3-(methyldithio)furan occurs in coffee and whisky aroma. Also reported in hydrogenated vegetable oil. 2-Methyl-3-(methyldithio)furan is a flavour ingredient.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca686cb968>


  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:0x00007fca686cb968>

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:0x00007fca686cb968>


  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:0x00007fca686cb968>

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:0x00007fca686cb968>

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:0x00007fca686cb968>

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:0x00007fca686cb968>

CSSC1=C(C)OC=C1
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INCHI for #<Metabolite:0x00007fca686cb968>

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