Showing metabocard for Methyl ethyl disulfide (MMDBc0047728)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:55 UTC
Update Date2022-09-01 01:47:51 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:0x00007f1242240030>


  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:0x00007f1242240030>

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:0x00007f1242240030>


  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:0x00007f1242240030>

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:0x00007f1242240030>

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:0x00007f1242240030>

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:0x00007f1242240030>

CCSSC
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INCHI for #<Metabolite:0x00007f1242240030>

InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3
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SynonymsNot Available
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