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Showing metabocard for Ethyl (methylthio)methyl disulfide (HMDB0033047)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:27 UTC
Update Date2023-02-21 17:23:00 UTC
HMDB IDHMDB0033047
Secondary Accession Numbers
  • HMDB33047
Metabolite Identification
Common NameEthyl (methylthio)methyl disulfide
DescriptionEthyl (methylthio)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 (methylthio)methyl disulfide has been detected, but not quantified in, fruits. This could make ethyl (methylthio)methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl (methylthio)methyl disulfide.
Structure
Data?1677000180
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033047 (Ethyl (methylthio)methyl disulfide)


  Mrv0541 05061306532D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  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
M  END
Download

3D MOL for HMDB0033047 (Ethyl (methylthio)methyl disulfide)

HMDB0033047
     RDKit          3D
Ethyl (methylthio)methyl disulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.4698    0.4796    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -0.6710   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -1.3904    0.9228 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -1.6735   -0.2758 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.4365    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -0.3996   -0.7385 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    0.7621    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.0943    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    0.9246   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    1.2534    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.4564   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -0.4011   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.7922    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    0.5636    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    0.5818    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    1.8159   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.7454   -0.5038 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
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0033047 (Ethyl (methylthio)methyl disulfide)


  Mrv0541 05061306532D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  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
M  END
> <DATABASE_ID>
HMDB0033047

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSSCSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S3/c1-3-6-7-4-5-2/h3-4H2,1-2H3

> <INCHI_KEY>
LGRRPFGGSKUKDE-UHFFFAOYSA-N

> <FORMULA>
C4H10S3

> <MOLECULAR_WEIGHT>
154.317

> <EXACT_MASS>
153.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.181325085743296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(methylsulfanyl)methyl]disulfanyl}ethane

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.352826833

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.906800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(methylsulfanyl)methyl]disulfanyl}ethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033047 (Ethyl (methylthio)methyl disulfide)

HMDB0033047
     RDKit          3D
Ethyl (methylthio)methyl disulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.4698    0.4796    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -0.6710   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -1.3904    0.9228 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -1.6735   -0.2758 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.4365    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -0.3996   -0.7385 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    0.7621    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.0943    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    0.9246   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    1.2534    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.4564   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -0.4011   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.7922    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    0.5636    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    0.5818    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    1.8159   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.7454   -0.5038 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
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0033047 (Ethyl (methylthio)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       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       7.645   1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4                                                       
CONECT    6    3    7                                                       
CONECT    7    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0033047 (Ethyl (methylthio)methyl disulfide)

COMPND    HMDB0033047
HETATM    1  C1  UNL     1      -3.470   0.480   0.517  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.741  -0.671  -0.151  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.496  -1.390   0.923  1.00  0.00           S  
HETATM    4  S2  UNL     1       0.255  -1.674  -0.276  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.437  -0.437   0.296  1.00  0.00           C  
HETATM    6  S3  UNL     1       2.938  -0.400  -0.738  1.00  0.00           S  
HETATM    7  C4  UNL     1       4.104   0.762   0.001  1.00  0.00           C  
HETATM    8  H1  UNL     1      -4.128   0.094   1.319  1.00  0.00           H  
HETATM    9  H2  UNL     1      -4.152   0.925  -0.246  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.761   1.253   0.862  1.00  0.00           H  
HETATM   11  H4  UNL     1      -3.523  -1.456  -0.310  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.376  -0.401  -1.154  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.794  -0.792   1.296  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.001   0.564   0.426  1.00  0.00           H  
HETATM   15  H8  UNL     1       4.293   0.582   1.068  1.00  0.00           H  
HETATM   16  H9  UNL     1       3.739   1.816  -0.078  1.00  0.00           H  
HETATM   17  H10 UNL     1       5.086   0.745  -0.504  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7
CONECT    7   15   16   17
END
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SMILES for HMDB0033047 (Ethyl (methylthio)methyl disulfide)

CCSSCSC
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INCHI for HMDB0033047 (Ethyl (methylthio)methyl disulfide)

InChI=1S/C4H10S3/c1-3-6-7-4-5-2/h3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl (methylthio)methyl disulphideGenerator
2,4,5-TrithiaheptaneHMDB
{[(methylsulphanyl)methyl]disulphanyl}ethaneGenerator
Chemical FormulaC4H10S3
Average Molecular Weight154.317
Monoisotopic Molecular Weight153.99446239
IUPAC Name{[(methylsulfanyl)methyl]disulfanyl}ethane
Traditional Name{[(methylsulfanyl)methyl]disulfanyl}ethane
CAS Registry Number183554-12-3
SMILES
CCSSCSC
InChI Identifier
InChI=1S/C4H10S3/c1-3-6-7-4-5-2/h3-4H2,1-2H3
InChI KeyLGRRPFGGSKUKDE-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 Solubility586 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP2.15ALOGPS
logP2.35ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.91 m³·mol⁻¹ChemAxon
Polarizability17.18 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]+130.8431661259
DarkChem[M-H]-124.93931661259
DeepCCS[M+H]+132.25530932474
DeepCCS[M-H]-130.26730932474
DeepCCS[M-2H]-165.6930932474
DeepCCS[M+Na]+140.0930932474
AllCCS[M+H]+127.332859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+131.832859911
AllCCS[M-H]-140.532859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-148.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl (methylthio)methyl disulfideCCSSCSC1681.7Standard polar33892256
Ethyl (methylthio)methyl disulfideCCSSCSC1151.0Standard non polar33892256
Ethyl (methylthio)methyl disulfideCCSSCSC1210.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl (methylthio)methyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-9100000000-6c46afb6437d2a6847e62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl (methylthio)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 (methylthio)methyl disulfide 10V, Positive-QTOFsplash10-0a4i-6900000000-9f66d99814bfa65836002016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 20V, Positive-QTOFsplash10-03dl-9100000000-0ac1ab58073c078c5ca22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 40V, Positive-QTOFsplash10-01t9-9000000000-ea26ff58e04b4cb24e242016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 10V, Negative-QTOFsplash10-0002-9500000000-d41d168f9a50dcb8cd022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 20V, Negative-QTOFsplash10-0007-9100000000-12740267e8fe558c86522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 40V, Negative-QTOFsplash10-06r5-9000000000-e029072cd61df4543fbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 10V, Positive-QTOFsplash10-0006-9000000000-ab6081c49a8623ed175a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 20V, Positive-QTOFsplash10-03di-9000000000-6e87ca47155b8f18feb52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 40V, Positive-QTOFsplash10-03dj-9000000000-770811fe862e6e92a6042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 10V, Negative-QTOFsplash10-0002-9000000000-e3958af03a1228c9160d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 20V, Negative-QTOFsplash10-0a4i-9000000000-94699f10f6926022f0bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (methylthio)methyl disulfide 40V, Negative-QTOFsplash10-052b-9000000000-b76a43e4ffc9ca6fb4842021-09-22Wishart 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 IDFDB011040
KNApSAcK IDC00057982
Chemspider ID30776967
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85702346
PDB IDNot Available
ChEBI ID173656
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1631231
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.. .