Showing metabocard for Dimethylsulfide (MMDBc0000215)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:40:04 UTC
Update Date2024-09-28 05:36:16 UTC
Metabolite IDMMDBc0000215
Metabolite Identification
Common NameDimethylsulfide
DescriptionDimethylsulfide is the predominant volatile sulfur compound (VSC) in breadth malodor, a metabolite of suplatast tosilate (a dimethylsulphonium compound for the treatment of asthma) in patients that regularly take that medication. (PMID 14628896 ). Dimethylsulfide is a sulfur containing organic chemical compound with a disagreeable odor. In vapor form it is produced by cooking of certain vegetables, notably corn and cabbage, and seafood. It is also an indication of bacterial infection in malt production and brewing. It is a breakdown product of dimethylsulfoniopropionate, and is also produced by the bacterial metabolism of methanethiol. Dimethylsulfide in concentrated liquid form is insoluble and a flammable (Wikipedia ). This is a microbial metabolite that can be found in Bradyrhizobium, Cyanothece, Escherichia, Pseudomonas and Rhizobiaceae (PMID: 25807229 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922674e590>

1068
  Mrv1652303202019012D          

  3  2  0  0  0  0            999 V2000
    2.3642   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f922674e590>

HMDB0002303
     RDKit          3D
Dimethylsulfide
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4611    0.0485    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.8033   -0.6715 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.0128   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.2574    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    1.1371    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -0.4200   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    0.6758   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.8329   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    0.4650    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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3D SDF for #<Metabolite:0x00007f922674e590>

1068
  Mrv1652303202019012D          

  3  2  0  0  0  0            999 V2000
    2.3642   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000215

> <DATABASE_NAME>
MIME

> <SMILES>
CSC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S/c1-3-2/h1-2H3

> <INCHI_KEY>
QMMFVYPAHWMCMS-UHFFFAOYSA-N

> <FORMULA>
C2H6S

> <MOLECULAR_WEIGHT>
62.134

> <EXACT_MASS>
62.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.236348155286841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)methane

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.2235795016666668

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
18.8917

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f922674e590>

HMDB0002303
     RDKit          3D
Dimethylsulfide
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4611    0.0485    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.8033   -0.6715 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.0128   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.2574    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    1.1371    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -0.4200   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    0.6758   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.8329   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    0.4650    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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PDB for #<Metabolite:0x00007f922674e590>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1068                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  S   UNK     0       4.413  -0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.079   0.385   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007f922674e590>

COMPND    HMDB0002303
HETATM    1  C1  UNL     1       1.461   0.049   0.151  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.092  -0.803  -0.672  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.458  -0.013  -0.169  1.00  0.00           C  
HETATM    4  H1  UNL     1       1.438  -0.257   1.221  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.442   1.137   0.014  1.00  0.00           H  
HETATM    6  H3  UNL     1       2.402  -0.420  -0.257  1.00  0.00           H  
HETATM    7  H4  UNL     1      -1.754   0.676  -0.979  1.00  0.00           H  
HETATM    8  H5  UNL     1      -2.228  -0.833  -0.135  1.00  0.00           H  
HETATM    9  H6  UNL     1      -1.395   0.465   0.825  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3
CONECT    3    7    8    9
END
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SMILES for #<Metabolite:0x00007f922674e590>

CSC
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INCHI for #<Metabolite:0x00007f922674e590>

InChI=1S/C2H6S/c1-3-2/h1-2H3
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Synonyms
ValueSource
(METHYLsulfanyl)methaneChEBI
2-ThiapropaneChEBI
[SMe2]ChEBI
Dimethyl sulphideChEBI
DMSChEBI
Methyl sulfideChEBI
Methyl thioetherChEBI
(METHYLsulphanyl)methaneGenerator
Dimethyl sulfideGenerator
Methyl sulphideGenerator
DimethylsulphideGenerator
Dimethyl sulfoxide(reduced)HMDB
MethylthiomethaneHMDB
2-ThiopropaneHMDB
Dimethyl monosulfideHMDB
Dimethyl sulfide (natural)HMDB
Dimethyl thioetherHMDB
DimethylsulfidHMDB
MethanethiomethaneHMDB
Methyl monosulfideHMDB
Methylthiomethyl radicalHMDB
MSMHMDB
Reduced-dmsoHMDB
Thiobis-methaneHMDB
ThiopropaneHMDB
Molecular FormulaC2H6S
Average Mass62.134
Monoisotopic Mass62.019020882
IUPAC Name(methylsulfanyl)methane
Traditional Namedimethyl sulfide
CAS Registry Number75-18-3
SMILES
CSC
InChI Identifier
InChI=1S/C2H6S/c1-3-2/h1-2H3
InChI KeyQMMFVYPAHWMCMS-UHFFFAOYSA-N