Showing metabocard for dimethyltetrasulfide (MMDBc0033488)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:43 UTC
Update Date2025-01-16 07:52:59 UTC
Metabolite IDMMDBc0033488
Metabolite Identification
Common Namedimethyltetrasulfide
DescriptionDimethyl tetrasulfide is found in garden onion. Dimethyl tetrasulfide is a constituent of various Allium species and Lentinus sp.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005603cefa6b08>


  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:0x00005603cefa6b08>

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:0x00005603cefa6b08>


  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:0x00005603cefa6b08>

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:0x00005603cefa6b08>

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:0x00005603cefa6b08>

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:0x00005603cefa6b08>

CSSSSC
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INCHI for #<Metabolite:0x00005603cefa6b08>

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