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Showing metabocard for 1-(Ethylthio)ethyl methyl disulfide (HMDB0033057)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:29 UTC
Update Date2023-02-21 17:23:03 UTC
HMDB IDHMDB0033057
Secondary Accession Numbers
  • HMDB33057
Metabolite Identification
Common Name1-(Ethylthio)ethyl methyl disulfide
Description1-(Ethylthio)ethyl 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. 1-(Ethylthio)ethyl methyl disulfide has been detected, but not quantified in, fruits. This could make 1-(ethylthio)ethyl methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(Ethylthio)ethyl methyl disulfide.
Structure
Data?1677000183
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033057 (1-(Ethylthio)ethyl methyl disulfide)


  Mrv0541 05061306532D          

  8  7  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  5  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0033057 (1-(Ethylthio)ethyl methyl disulfide)

HMDB0033057
     RDKit          3D
1-(Ethylthio)ethyl methyl disulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1363    0.2492   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    0.0000   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -0.2594   -0.4339 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.8794    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    0.2350    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.6584    0.3875 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.6968   -1.4527 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.4162   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -0.4764   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    1.2594   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    0.0782   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.9227    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -0.8960    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -1.6795    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.3250    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.0808    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.1860    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    1.2061   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -0.2184   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    0.8058   -0.0381 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0033057 (1-(Ethylthio)ethyl methyl disulfide)


  Mrv0541 05061306532D          

  8  7  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  5  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033057

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC(C)SSC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S3/c1-4-7-5(2)8-6-3/h5H,4H2,1-3H3

> <INCHI_KEY>
XWQPCQCRQYDVNO-UHFFFAOYSA-N

> <FORMULA>
C5H12S3

> <MOLECULAR_WEIGHT>
168.344

> <EXACT_MASS>
168.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.66575518004554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.555286715333333

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
48.7049

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033057 (1-(Ethylthio)ethyl methyl disulfide)

HMDB0033057
     RDKit          3D
1-(Ethylthio)ethyl methyl disulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1363    0.2492   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    0.0000   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -0.2594   -0.4339 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.8794    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    0.2350    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.6584    0.3875 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.6968   -1.4527 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.4162   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -0.4764   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    1.2594   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    0.0782   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.9227    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -0.8960    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -1.6795    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.3250    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.0808    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.1860    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    1.2061   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -0.2184   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    0.8058   -0.0381 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0033057 (1-(Ethylthio)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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.255  -2.667   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -1.746  -1.897   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.921  -1.897   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7    8                                                  
CONECT    6    3    8                                                       
CONECT    7    4    5                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0033057 (1-(Ethylthio)ethyl methyl disulfide)

COMPND    HMDB0033057
HETATM    1  C1  UNL     1      -3.136   0.249  -1.349  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.430   0.000  -0.048  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.670  -0.259  -0.434  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.246  -0.879   0.992  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.509   0.235   1.971  1.00  0.00           C  
HETATM    6  S2  UNL     1       1.755  -1.658   0.388  1.00  0.00           S  
HETATM    7  S3  UNL     1       2.268  -0.697  -1.453  1.00  0.00           S  
HETATM    8  C5  UNL     1       3.658   0.416  -1.064  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.986  -0.476  -1.411  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.611   1.259  -1.404  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.500   0.078  -2.239  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.470   0.923   0.570  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.808  -0.896   0.496  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.381  -1.680   1.459  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.381   0.325   2.644  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.450   0.081   2.519  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.588   1.186   1.394  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.720   1.206  -1.839  1.00  0.00           H  
HETATM   19  H11 UNL     1       4.576  -0.218  -1.153  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.602   0.806  -0.038  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6    7
CONECT    7    8
CONECT    8   18   19   20
END
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SMILES for HMDB0033057 (1-(Ethylthio)ethyl methyl disulfide)

CCSC(C)SSC
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INCHI for HMDB0033057 (1-(Ethylthio)ethyl methyl disulfide)

InChI=1S/C5H12S3/c1-4-7-5(2)8-6-3/h5H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(Ethylthio)ethyl methyl disulphideGenerator
4-Methyl-2,3,5-trithiaheptaneHMDB
1-(Ethylsulphanyl)-1-(methyldisulphanyl)ethaneGenerator
Chemical FormulaC5H12S3
Average Molecular Weight168.344
Monoisotopic Molecular Weight168.010112454
IUPAC Name1-(ethylsulfanyl)-1-(methyldisulfanyl)ethane
Traditional Name1-(ethylsulfanyl)-1-(methyldisulfanyl)ethane
CAS Registry Number183554-17-8
SMILES
CCSC(C)SSC
InChI Identifier
InChI=1S/C5H12S3/c1-4-7-5(2)8-6-3/h5H,4H2,1-3H3
InChI KeyXWQPCQCRQYDVNO-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 Solubility222.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.92ALOGPS
logP2.56ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.7 m³·mol⁻¹ChemAxon
Polarizability18.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.62431661259
DarkChem[M-H]-130.03831661259
DeepCCS[M+H]+144.70130932474
DeepCCS[M-H]-142.43930932474
DeepCCS[M-2H]-178.34630932474
DeepCCS[M+Na]+153.43330932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-138.032859911
AllCCS[M+Na-2H]-141.332859911
AllCCS[M+HCOO]-145.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(Ethylthio)ethyl methyl disulfideCCSC(C)SSC1607.2Standard polar33892256
1-(Ethylthio)ethyl methyl disulfideCCSC(C)SSC1178.1Standard non polar33892256
1-(Ethylthio)ethyl methyl disulfideCCSC(C)SSC1253.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vs-9300000000-909aea5e4ba6a5bbdb912017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Ethylthio)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 - 1-(Ethylthio)ethyl methyl disulfide 10V, Positive-QTOFsplash10-03xr-9700000000-fa7e4231cf640d6ed5412016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 20V, Positive-QTOFsplash10-03dr-9200000000-4fe443d83bc1b408309e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 40V, Positive-QTOFsplash10-03fr-9000000000-90fd54dc48521ef802862016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 10V, Negative-QTOFsplash10-02vi-9800000000-3037672ab95a7bcdddb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 20V, Negative-QTOFsplash10-01ox-9200000000-53ac45f4782731bf6e6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 40V, Negative-QTOFsplash10-01ox-9100000000-113ac043d03470701f162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 10V, Positive-QTOFsplash10-00di-3900000000-89da862d29f1e6aa96912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 20V, Positive-QTOFsplash10-022i-9300000000-5b98cdeafbf6dc4848b12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 40V, Positive-QTOFsplash10-03dj-9000000000-ba938f17dda81802215f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 10V, Negative-QTOFsplash10-01t9-9000000000-2f3682103a50002d25372021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 20V, Negative-QTOFsplash10-03fu-9000000000-d2657750c8b4ca22d03c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Ethylthio)ethyl methyl disulfide 40V, Negative-QTOFsplash10-056r-9000000000-95bf5b53120504a82cc12021-09-25Wishart 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
  • 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 IDFDB011050
KNApSAcK IDC00057171
Chemspider ID35013533
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101410601
PDB IDNot Available
ChEBI ID173759
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1631211
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.. .