Showing metabocard for dimethyltetrasulfide (MMDBc0033488)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:43 UTC
Update Date2022-08-31 22:36:25 UTC
Metabolite IDMMDBc0033488
Metabolite Identification
Common Namedimethyltetrasulfide
DescriptionDimethyl tetrasulfide belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Dimethyl tetrasulfide is a cabbage, garlic, and meaty tasting compound. Dimethyl tetrasulfide has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), shiitakes (Lentinus edodes), garden onions (Allium cepa), cauliflowers (Brassica oleracea var. botrytis), and green onion. This could make dimethyl tetrasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dimethyl tetrasulfide.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240bd8ce8>


  Mrv0541 05061312222D          

  6  5  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240bd8ce8>

HMDB0041065
     RDKit          3D
Dimethyl tetrasulfide
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.8722   -0.0297    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.5363    0.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.9913    0.1553 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.0942   -1.4985 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.8440   -0.8997 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.7398   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.3844    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -0.2392    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.7491    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.1655    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.3150   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.3228   -0.7945 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  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240bd8ce8>


  Mrv0541 05061312222D          

  6  5  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033488

> <DATABASE_NAME>
MIME

> <SMILES>
CSSSSC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3

> <INCHI_KEY>
NPNIZCVKXVRCHF-UHFFFAOYSA-N

> <FORMULA>
C2H6S4

> <MOLECULAR_WEIGHT>
158.329

> <EXACT_MASS>
157.935232952

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.117830574612995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyltetrasulfane

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.5390527526666666

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.6588

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyltetrasulfane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240bd8ce8>

HMDB0041065
     RDKit          3D
Dimethyl tetrasulfide
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.8722   -0.0297    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.5363    0.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.9913    0.1553 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.0942   -1.4985 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.8440   -0.8997 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.7398   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.3844    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -0.2392    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.7491    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.1655    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.3150   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.3228   -0.7945 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  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
M  END
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PDB for #<Metabolite:0x00007f1240bd8ce8>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       0.206   0.770   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       4.207   0.000   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       2.874   0.770   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007f1240bd8ce8>

COMPND    HMDB0041065
HETATM    1  C1  UNL     1      -2.872  -0.030   0.841  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.400  -1.536   0.015  1.00  0.00           S  
HETATM    3  S2  UNL     1      -0.358  -1.991   0.155  1.00  0.00           S  
HETATM    4  S3  UNL     1       0.625  -1.094  -1.498  1.00  0.00           S  
HETATM    5  S4  UNL     1       1.231   0.844  -0.900  1.00  0.00           S  
HETATM    6  C2  UNL     1       2.897   0.740  -0.194  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.094   0.384   1.519  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.767  -0.239   1.486  1.00  0.00           H  
HETATM    9  H3  UNL     1      -3.136   0.749   0.080  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.947   1.166   0.831  1.00  0.00           H  
HETATM   11  H5  UNL     1       3.287  -0.315  -0.213  1.00  0.00           H  
HETATM   12  H6  UNL     1       3.640   1.323  -0.794  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4
CONECT    4    5
CONECT    5    6
CONECT    6   10   11   12
END
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SMILES for #<Metabolite:0x00007f1240bd8ce8>

CSSSSC
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INCHI for #<Metabolite:0x00007f1240bd8ce8>

InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
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Synonyms
ValueSource
Dimethyl tetrasulphideGenerator
1,4-DimethyltetrasulfaneHMDB
1,4-DimethyltetrasulfideHMDB
2,3,4,5-TetrathiahexaneHMDB
Methyl tetrasulfide, 8ciHMDB
Tetrasulfide, dimethylHMDB
DimethyltetrasulphaneGenerator
Dimethyl tetrasulfideMeSH
Molecular FormulaC2H6S4
Average Mass158.329
Monoisotopic Mass157.935232952
IUPAC Namedimethyltetrasulfane
Traditional Namedimethyltetrasulfane
CAS Registry Number5756-24-1
SMILES
CSSSSC
InChI Identifier
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
InChI KeyNPNIZCVKXVRCHF-UHFFFAOYSA-N