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Showing metabocard for Ethyl 1-(ethylthio)ethyl disulfide (HMDB0033055)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:29 UTC
Update Date2023-02-21 17:23:02 UTC
HMDB IDHMDB0033055
Secondary Accession Numbers
  • HMDB33055
Metabolite Identification
Common NameEthyl 1-(ethylthio)ethyl disulfide
DescriptionEthyl 1-(ethylthio)ethyl 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 1-(ethylthio)ethyl disulfide has been detected, but not quantified in, fruits. This could make ethyl 1-(ethylthio)ethyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ethyl 1-(ethylthio)ethyl disulfide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033055 (Ethyl 1-(ethylthio)ethyl disulfide)

  Mrv0541 05061306532D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0033055 (Ethyl 1-(ethylthio)ethyl disulfide)

HMDB0033055
     RDKit          3D
Ethyl 1-(ethylthio)ethyl disulfide
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.3187    1.4005    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    0.7068   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.8490    0.3576 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.5700   -0.7999 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -1.1398    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -2.4521    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -0.3912   -1.2390 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    0.0511   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    1.5200   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.8343   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    2.2347    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.7389    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.3853   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    0.4097   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.4383    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.5858    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -3.3312    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -2.5182    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.1171   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -0.5618    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    1.8573   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    2.1438   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    1.6722    0.7306 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0033055 (Ethyl 1-(ethylthio)ethyl disulfide)

  Mrv0541 05061306532D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033055

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSSC(C)SCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S3/c1-4-7-6(3)9-8-5-2/h6H,4-5H2,1-3H3

> <INCHI_KEY>
WTPKMZOVHXHDKV-UHFFFAOYSA-N

> <FORMULA>
C6H14S3

> <MOLECULAR_WEIGHT>
182.37

> <EXACT_MASS>
182.025762518

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.68057768330463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(ethyldisulfanyl)-1-(ethylsulfanyl)ethane

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.886270435666667

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
53.4257

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(ethyldisulfanyl)-1-(ethylsulfanyl)ethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033055 (Ethyl 1-(ethylthio)ethyl disulfide)

HMDB0033055
     RDKit          3D
Ethyl 1-(ethylthio)ethyl disulfide
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.3187    1.4005    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    0.7068   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.8490    0.3576 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.5700   -0.7999 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -1.1398    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -2.4521    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -0.3912   -1.2390 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    0.0511   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    1.5200   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.8343   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    2.2347    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.7389    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.3853   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    0.4097   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.4383    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.5858    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -3.3312    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -2.5182    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.1171   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -0.5618    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    1.8573   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    2.1438   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    1.6722    0.7306 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0033055 (Ethyl 1-(ethylthio)ethyl 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      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -2.310   1.334   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       1.691   2.104   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    7    9                                                  
CONECT    7    4    6                                                       
CONECT    8    5    9                                                       
CONECT    9    6    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0033055 (Ethyl 1-(ethylthio)ethyl disulfide)

COMPND    HMDB0033055
HETATM    1  C1  UNL     1       4.319   1.401   0.359  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.234   0.707  -0.420  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.711  -0.849   0.358  1.00  0.00           S  
HETATM    4  S2  UNL     1       1.065  -1.570  -0.800  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.505  -1.140   0.011  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.099  -2.452   0.501  1.00  0.00           C  
HETATM    7  S3  UNL     1      -1.588  -0.391  -1.239  1.00  0.00           S  
HETATM    8  C5  UNL     1      -3.201   0.051  -0.569  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.284   1.520  -0.195  1.00  0.00           C  
HETATM   10  H1  UNL     1       5.061   1.834  -0.340  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.818   2.235   0.913  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.830   0.739   1.086  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.392   1.385  -0.630  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.665   0.410  -1.409  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.330  -0.438   0.865  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.975  -2.586   1.594  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.622  -3.331   0.014  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.173  -2.518   0.268  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.965  -0.117  -1.369  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.512  -0.562   0.289  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.250   1.857  -0.003  1.00  0.00           H  
HETATM   22  H13 UNL     1      -3.696   2.144  -0.997  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.894   1.672   0.731  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5
CONECT    5    6    7   15
CONECT    6   16   17   18
CONECT    7    8
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0033055 (Ethyl 1-(ethylthio)ethyl disulfide)

CCSSC(C)SCC
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INCHI for HMDB0033055 (Ethyl 1-(ethylthio)ethyl disulfide)

InChI=1S/C6H14S3/c1-4-7-6(3)9-8-5-2/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 1-(ethylthio)ethyl disulphideGenerator
5-Methyl-3,4,6-trithiaoctaneHMDB
1-(Ethyldisulphanyl)-1-(ethylsulphanyl)ethaneGenerator
Chemical FormulaC6H14S3
Average Molecular Weight182.37
Monoisotopic Molecular Weight182.025762518
IUPAC Name1-(ethyldisulfanyl)-1-(ethylsulfanyl)ethane
Traditional Name1-(ethyldisulfanyl)-1-(ethylsulfanyl)ethane
CAS Registry Number94944-48-6
SMILES
CCSSC(C)SCC
InChI Identifier
InChI=1S/C6H14S3/c1-4-7-6(3)9-8-5-2/h6H,4-5H2,1-3H3
InChI KeyWTPKMZOVHXHDKV-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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility72.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB011048
KNApSAcK IDC00057684
Chemspider ID35013532
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15109870
PDB IDNot Available
ChEBI ID173866
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1631311
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.. .