Showing metabocard for Methyl ethyl disulfide (MMDBc0047728)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:55 UTC
Update Date2024-09-29 13:08:09 UTC
Metabolite IDMMDBc0047728
Metabolite Identification
Common NameMethyl ethyl disulfide
DescriptionEthyl methyl disulfide is found in fruits. Ethyl methyl disulfide is a constituent of Allium species and Durio zibethinus (durian).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9229936490>


  Mrv0541 05061306472D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   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
    0.0000    0.0000    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
  5  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9229936490>

HMDB0032912
     RDKit          3D
Ethyl methyl disulfide
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.3304    0.2062    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -0.6145   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.5884   -1.1813 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.0920   -1.1503 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.2964    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.7574    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -0.4847    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    0.8903   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -1.2590    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -1.3222   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -0.0621    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.2918    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.3874    0.5790 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
  2  9  1  0
  2 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9229936490>


  Mrv0541 05061306472D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   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
    0.0000    0.0000    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
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047728

> <DATABASE_NAME>
MIME

> <SMILES>
CCSSC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3

> <INCHI_KEY>
XLTBPTGNNLIKRW-UHFFFAOYSA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.226

> <EXACT_MASS>
108.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.860836609788914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methyldisulfanyl)ethane

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.6812393856666668

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.868000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methyldisulfanyl)ethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9229936490>

HMDB0032912
     RDKit          3D
Ethyl methyl disulfide
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.3304    0.2062    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -0.6145   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.5884   -1.1813 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.0920   -1.1503 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.2964    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.7574    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -0.4847    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    0.8903   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -1.2590    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -1.3222   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -0.0621    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.2918    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.3874    0.5790 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
  2  9  1  0
  2 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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PDB for #<Metabolite:0x00007f9229936490>

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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.000   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:0x00007f9229936490>

COMPND    HMDB0032912
HETATM    1  C1  UNL     1      -2.330   0.206   0.211  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.220  -0.614  -0.436  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.089   0.588  -1.181  1.00  0.00           S  
HETATM    4  S2  UNL     1       1.895  -0.092  -1.150  1.00  0.00           S  
HETATM    5  C3  UNL     1       2.783   0.296   0.359  1.00  0.00           C  
HETATM    6  H1  UNL     1      -1.871   0.757   1.067  1.00  0.00           H  
HETATM    7  H2  UNL     1      -3.112  -0.485   0.561  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.713   0.890  -0.560  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.709  -1.259   0.322  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.636  -1.322  -1.185  1.00  0.00           H  
HETATM   11  H6  UNL     1       3.835  -0.062   0.217  1.00  0.00           H  
HETATM   12  H7  UNL     1       2.383  -0.292   1.196  1.00  0.00           H  
HETATM   13  H8  UNL     1       2.784   1.387   0.579  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4
CONECT    4    5
CONECT    5   11   12   13
END
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SMILES for #<Metabolite:0x00007f9229936490>

CCSSC
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INCHI for #<Metabolite:0x00007f9229936490>

InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3
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Synonyms
ValueSource
Ethyl methyl disulphideGenerator
1-(Methyldisulfanyl)ethaneHMDB
2,3-DithiapentaneHMDB
Butyl diselenideHMDB
Disulfide, ethyl methylHMDB
Ethanesulfenothioic acid, methyl esterHMDB
Methyl ethyl disulfideHMDB
Methyl ethyl disulphideHMDB
(Methyldisulphanyl)ethaneGenerator
Molecular FormulaC3H8S2
Average Mass108.226
Monoisotopic Mass108.006741636
IUPAC Name(methyldisulfanyl)ethane
Traditional Name(methyldisulfanyl)ethane
CAS Registry NumberNot Available
SMILES
CCSSC
InChI Identifier
InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3
InChI KeyXLTBPTGNNLIKRW-UHFFFAOYSA-N