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Showing metabocard for Dimethyl tetrasulfide (HMDB0041065)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:42:38 UTC
Update Date2023-02-21 17:28:33 UTC
HMDB IDHMDB0041065
Secondary Accession Numbers
  • HMDB41065
Metabolite Identification
Common NameDimethyl tetrasulfide
DescriptionDimethyl tetrasulfide belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Dimethyl tetrasulfide is a cabbage, garlic, and meaty tasting compound. Dimethyl tetrasulfide has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), shiitakes (Lentinus edodes), garden onions (Allium cepa), cauliflowers (Brassica oleracea var. botrytis), and green onion. This could make dimethyl tetrasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dimethyl tetrasulfide.
Structure
Data?1677000513
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041065 (Dimethyl tetrasulfide)


  Mrv0541 05061312222D          

  6  5  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 S   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
    1.5395    0.4125    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
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for HMDB0041065 (Dimethyl tetrasulfide)

HMDB0041065
     RDKit          3D
Dimethyl tetrasulfide
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.8722   -0.0297    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.5363    0.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.9913    0.1553 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.0942   -1.4985 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.8440   -0.8997 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.7398   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.3844    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -0.2392    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.7491    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.1655    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.3150   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.3228   -0.7945 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0041065 (Dimethyl tetrasulfide)


  Mrv0541 05061312222D          

  6  5  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 S   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
    1.5395    0.4125    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
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041065

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSSSC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3

> <INCHI_KEY>
NPNIZCVKXVRCHF-UHFFFAOYSA-N

> <FORMULA>
C2H6S4

> <MOLECULAR_WEIGHT>
158.329

> <EXACT_MASS>
157.935232952

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.117830574612995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyltetrasulfane

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.5390527526666666

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.6588

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyltetrasulfane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041065 (Dimethyl tetrasulfide)

HMDB0041065
     RDKit          3D
Dimethyl tetrasulfide
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.8722   -0.0297    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.5363    0.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.9913    0.1553 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.0942   -1.4985 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.8440   -0.8997 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.7398   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.3844    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -0.2392    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.7491    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.1655    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.3150   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.3228   -0.7945 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0041065 (Dimethyl tetrasulfide)

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      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       0.206   0.770   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       4.207   0.000   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       2.874   0.770   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0041065 (Dimethyl tetrasulfide)

COMPND    HMDB0041065
HETATM    1  C1  UNL     1      -2.872  -0.030   0.841  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.400  -1.536   0.015  1.00  0.00           S  
HETATM    3  S2  UNL     1      -0.358  -1.991   0.155  1.00  0.00           S  
HETATM    4  S3  UNL     1       0.625  -1.094  -1.498  1.00  0.00           S  
HETATM    5  S4  UNL     1       1.231   0.844  -0.900  1.00  0.00           S  
HETATM    6  C2  UNL     1       2.897   0.740  -0.194  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.094   0.384   1.519  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.767  -0.239   1.486  1.00  0.00           H  
HETATM    9  H3  UNL     1      -3.136   0.749   0.080  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.947   1.166   0.831  1.00  0.00           H  
HETATM   11  H5  UNL     1       3.287  -0.315  -0.213  1.00  0.00           H  
HETATM   12  H6  UNL     1       3.640   1.323  -0.794  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4
CONECT    4    5
CONECT    5    6
CONECT    6   10   11   12
END
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SMILES for HMDB0041065 (Dimethyl tetrasulfide)

CSSSSC
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INCHI for HMDB0041065 (Dimethyl tetrasulfide)

InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dimethyl tetrasulphideGenerator
1,4-DimethyltetrasulfaneHMDB
1,4-DimethyltetrasulfideHMDB
2,3,4,5-TetrathiahexaneHMDB
Methyl tetrasulfide, 8ciHMDB
Tetrasulfide, dimethylHMDB
DimethyltetrasulphaneGenerator
Dimethyl tetrasulfideMeSH
Chemical FormulaC2H6S4
Average Molecular Weight158.329
Monoisotopic Molecular Weight157.935232952
IUPAC Namedimethyltetrasulfane
Traditional Namedimethyltetrasulfane
CAS Registry Number5756-24-1
SMILES
CSSSSC
InChI Identifier
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
InChI KeyNPNIZCVKXVRCHF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfenyl compounds
Sub ClassNot Available
Direct ParentSulfenyl compounds
Alternative Parents
Substituents
  • 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 Point243.14 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1751 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.490 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP1.04ALOGPS
logP2.54ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.66 m³·mol⁻¹ChemAxon
Polarizability15.12 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]+130.20931661259
DarkChem[M-H]-126.96931661259
DeepCCS[M+H]+128.32330932474
DeepCCS[M-H]-126.35530932474
DeepCCS[M-2H]-161.80930932474
DeepCCS[M+Na]+135.92230932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+128.532859911
AllCCS[M+Na]+129.532859911
AllCCS[M-H]-140.332859911
AllCCS[M+Na-2H]-144.832859911
AllCCS[M+HCOO]-149.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dimethyl tetrasulfideCSSSSC1740.0Standard polar33892256
Dimethyl tetrasulfideCSSSSC1162.2Standard non polar33892256
Dimethyl tetrasulfideCSSSSC1224.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dimethyl tetrasulfide EI-B (Non-derivatized)splash10-004j-9200000000-d2c11999acc2236bfc1b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl tetrasulfide EI-B (Non-derivatized)splash10-004j-9200000000-d2c11999acc2236bfc1b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl tetrasulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9400000000-64f5a5695469a74230c02016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl tetrasulfide 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 - Dimethyl tetrasulfide 10V, Positive-QTOFsplash10-0a4i-0900000000-b59f29b633cb7df35b182016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 20V, Positive-QTOFsplash10-0a4i-2900000000-b45a6ba9da76097c18232016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 40V, Positive-QTOFsplash10-0002-9300000000-78b2e8c35f07fba33e632016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 10V, Negative-QTOFsplash10-0a4i-0900000000-c3c606e27e43bd1321b82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 20V, Negative-QTOFsplash10-0a4l-5900000000-a781795baf234dd51a9d2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 40V, Negative-QTOFsplash10-03di-7900000000-66eab07e5e134e2263032016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 10V, Negative-QTOFsplash10-03di-3900000000-d8c5378d648c9266e9832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 20V, Negative-QTOFsplash10-03di-9000000000-bda92f13cfa445b061602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 40V, Negative-QTOFsplash10-03di-9400000000-f88f80a31cc7b40ce62a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 10V, Positive-QTOFsplash10-03di-4900000000-0129cfc333f7afeb93192021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 20V, Positive-QTOFsplash10-004j-9100000000-752414ff12387d0e332b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 40V, Positive-QTOFsplash10-004i-9000000000-75c909a8033e2587124d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart 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 IDFDB020940
KNApSAcK IDC00055802
Chemspider ID72121
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79828
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043061
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.. .