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Showing metabocard for Ethyl methyl disulfide (HMDB0032912)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:38 UTC
Update Date2023-02-21 17:22:44 UTC
HMDB IDHMDB0032912
Secondary Accession Numbers
  • HMDB32912
Metabolite Identification
Common NameEthyl methyl disulfide
DescriptionEthyl methyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Ethyl methyl disulfide is a sulfurous and truffle tasting compound. Ethyl methyl disulfide is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). Ethyl methyl disulfide has also been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), green onion, fruits, cabbages (Brassica oleracea var. capitata), and garden onion (var.). This could make ethyl methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl methyl disulfide.
Structure
Data?1677000164
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032912 (Ethyl methyl disulfide)


  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 HMDB0032912 (Ethyl methyl disulfide)

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 HMDB0032912 (Ethyl methyl disulfide)


  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>
HMDB0032912

> <DATABASE_NAME>
hmdb

> <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 HMDB0032912 (Ethyl methyl disulfide)

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 HMDB0032912 (Ethyl methyl disulfide)

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 HMDB0032912 (Ethyl methyl disulfide)

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 HMDB0032912 (Ethyl methyl disulfide)

CCSSC
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INCHI for HMDB0032912 (Ethyl methyl disulfide)

InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
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
Chemical FormulaC3H8S2
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
IUPAC Name(methyldisulfanyl)ethane
Traditional Name(methyldisulfanyl)ethane
CAS Registry Number20333-39-5
SMILES
CCSSC
InChI Identifier
InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3
InChI KeyXLTBPTGNNLIKRW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point137.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1055 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.659 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.71 g/LALOGPS
logP1.94ALOGPS
logP1.68ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.87 m³·mol⁻¹ChemAxon
Polarizability11.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.03631661259
DarkChem[M-H]-115.5831661259
DeepCCS[M+H]+125.5830932474
DeepCCS[M-H]-123.73130932474
DeepCCS[M-2H]-159.14230932474
DeepCCS[M+Na]+132.95930932474
AllCCS[M+H]+122.032859911
AllCCS[M+H-H2O]+117.932859911
AllCCS[M+NH4]+125.932859911
AllCCS[M+Na]+127.032859911
AllCCS[M-H]-144.932859911
AllCCS[M+Na-2H]-150.532859911
AllCCS[M+HCOO]-156.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl methyl disulfideCCSSC1116.0Standard polar33892256
Ethyl methyl disulfideCCSSC802.0Standard non polar33892256
Ethyl methyl disulfideCCSSC854.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ta-9000000000-90981b4b2495371131fc2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 10V, Positive-QTOFsplash10-0a4i-2900000000-8487cf23d9e829d1f9242016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 20V, Positive-QTOFsplash10-08gi-9200000000-41ad2b4c18659086e5c82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 40V, Positive-QTOFsplash10-004j-9000000000-a7362d292c468efd39b12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 10V, Negative-QTOFsplash10-056r-9400000000-0e1a2aa4613bc86b0af52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 20V, Negative-QTOFsplash10-01oy-9000000000-61ed0c747ef1d89e5a402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 40V, Negative-QTOFsplash10-06r6-9000000000-e9c564a3883d7bd6f4782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 10V, Negative-QTOFsplash10-06vi-9000000000-8a8321400a22c3f30a532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 20V, Negative-QTOFsplash10-0a4i-9000000000-8c1f8f43f2a19c537b192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 40V, Negative-QTOFsplash10-0a6r-9000000000-a43278d9db0d0a107db52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 10V, Positive-QTOFsplash10-08fr-9300000000-028837115cc7ca5260322021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 20V, Positive-QTOFsplash10-03di-9000000000-e54a34263d32118e52b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl disulfide 40V, Positive-QTOFsplash10-0002-9000000000-7896e3222f404f72cd132021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010895
KNApSAcK IDNot Available
Chemspider ID109985
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123388
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1495051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .