Showing metabocard for dimethyltrisulfide (MMDBc0033467)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:51 UTC
Update Date2024-04-30 20:09:58 UTC
Metabolite IDMMDBc0033467
Metabolite Identification
Common Namedimethyltrisulfide
DescriptionDimethyldisulfide is a volatile organic compound. Methyl disulfide is occasionally found as a volatile component of normal human breath and biofluids. Dimethyldisulfide is one of the representative volatile components found in oral malodor. Dimethyldisulfide concentrations in breath is a practical noninvasive way to assess recent exposure to sulfur compounds in sulfate pulp mills, and therefore it should be applicable to workplaces contaminated. (PMID: 5556886 , 14691119 , 11236158 , 8481097 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055e8c9088bf0>


  Mrv1652304272018432D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055e8c9088bf0>

HMDB0013780
     RDKit          3D
Dimethyl trisulfide
 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2308    0.3093   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -1.4185   -0.4400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -1.6931   -1.3034 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.7736    0.2245 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -0.1205    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.8900   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.4887    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.6494   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.5546   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    0.3290    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.1866    0.8234 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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3D SDF for #<Metabolite:0x000055e8c9088bf0>


  Mrv1652304272018432D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033467

> <DATABASE_NAME>
MIME

> <SMILES>
CSSSC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3

> <INCHI_KEY>
YWHLKYXPLRWGSE-UHFFFAOYSA-N

> <FORMULA>
C2H6S3

> <MOLECULAR_WEIGHT>
126.264

> <EXACT_MASS>
125.963162262

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
12.464733689805152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyltrisulfane

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.944654209

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
32.903

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl trisulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055e8c9088bf0>

HMDB0013780
     RDKit          3D
Dimethyl trisulfide
 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2308    0.3093   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -1.4185   -0.4400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -1.6931   -1.3034 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.7736    0.2245 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -0.1205    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.8900   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.4887    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.6494   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.5546   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    0.3290    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.1866    0.8234 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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PDB for #<Metabolite:0x000055e8c9088bf0>

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.334   0.770   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       4.001   0.770   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x000055e8c9088bf0>

COMPND    HMDB0013780
HETATM    1  C1  UNL     1       2.231   0.309  -0.246  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.784  -1.419  -0.440  1.00  0.00           S  
HETATM    3  S2  UNL     1      -0.113  -1.693  -1.303  1.00  0.00           S  
HETATM    4  S3  UNL     1      -1.567  -1.774   0.224  1.00  0.00           S  
HETATM    5  C2  UNL     1      -2.182  -0.120   0.565  1.00  0.00           C  
HETATM    6  H1  UNL     1       1.303   0.890  -0.092  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.968   0.489   0.547  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.693   0.649  -1.213  1.00  0.00           H  
HETATM    9  H4  UNL     1      -2.145   0.555  -0.324  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.694   0.329   1.458  1.00  0.00           H  
HETATM   11  H6  UNL     1      -3.277  -0.187   0.823  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4
CONECT    4    5
CONECT    5    9   10   11
END
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SMILES for #<Metabolite:0x000055e8c9088bf0>

CSSSC
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INCHI for #<Metabolite:0x000055e8c9088bf0>

InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
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Synonyms
ValueSource
DMTSKegg
Dimethyl trisulphideGenerator
(Methyltrisulphanyl)methaneGenerator, HMDB
(Methyldisulfanyl)methaneHMDB
(methyldithio)MethaneHMDB
1,3-Dimethyltrisulfane (acd/name 4.0)HMDB
2,3,4-TrithiapentaneHMDB
2,3-DithiabutaneHMDB
CH3SSSCH3HMDB
Dimethyl disulfideHMDB
Dimethyl disulphideHMDB
Dimethyl trisufideHMDB
DimethyldisulfideHMDB
Disulfide dimethylHMDB
DMDSHMDB
Methyl disulfideHMDB
Methyl trisulfideHMDB
MethyldisulfanylmethaneHMDB
MethyldisulfideHMDB
MethyldithiomethaneHMDB
Sulfa-hitechHMDB
Sulfa-hitech 0382HMDB
Trisulfide, dimethylHMDB
DimethyltrisulphideGenerator
Molecular FormulaC2H6S3
Average Mass126.264
Monoisotopic Mass125.963162262
IUPAC Namedimethyltrisulfane
Traditional Namedimethyl trisulfide
CAS Registry Number3658-80-8
SMILES
CSSSC
InChI Identifier
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
InChI KeyYWHLKYXPLRWGSE-UHFFFAOYSA-N