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Showing metabocard for 1,2,4,5-Tetrathiane (HMDB0031185)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:30 UTC
Update Date2023-02-21 17:19:59 UTC
HMDB IDHMDB0031185
Secondary Accession Numbers
  • HMDB31185
Metabolite Identification
Common Name1,2,4,5-Tetrathiane
Description1,2,4,5-Tetrathiane belongs to the class of organic compounds known as tetrathianes. These are organic compounds containing a tetrathiane ring, which is a six-member saturated aliphatic ring made up of four sulfur atoms and two carbon atoms. 1,2,4,5-Tetrathiane has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 1,2,4,5-tetrathiane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2,4,5-Tetrathiane.
Structure
Data?1676999999
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031185 (1,2,4,5-Tetrathiane)


  Mrv0541 05061305472D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031185 (1,2,4,5-Tetrathiane)

HMDB0031185
     RDKit          3D
1,2,4,5-Tetrathiane
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.8621   -0.0790    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.5101   -0.1590 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.4763    0.5510 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.0063    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -0.9390   -1.2276 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -1.4555   -0.6193 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -0.0045   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -0.2572    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    0.3476   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.5925    0.9125 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  1  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
M  END
Download

3D SDF for HMDB0031185 (1,2,4,5-Tetrathiane)


  Mrv0541 05061305472D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031185

> <DATABASE_NAME>
hmdb

> <SMILES>
C1SSCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2

> <INCHI_KEY>
VXTWQLLUXWBOGW-UHFFFAOYSA-N

> <FORMULA>
C2H4S4

> <MOLECULAR_WEIGHT>
156.313

> <EXACT_MASS>
155.919582888

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.132088149155985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrathiane

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.60684667

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.3474

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrathiane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031185 (1,2,4,5-Tetrathiane)

HMDB0031185
     RDKit          3D
1,2,4,5-Tetrathiane
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.8621   -0.0790    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.5101   -0.1590 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.4763    0.5510 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.0063    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -0.9390   -1.2276 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -1.4555   -0.6193 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -0.0045   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -0.2572    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    0.3476   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.5925    0.9125 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  1  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0031185 (1,2,4,5-Tetrathiane)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.334   2.310   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    5                                                       
CONECT    4    1    6                                                       
CONECT    5    2    3                                                       
CONECT    6    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0031185 (1,2,4,5-Tetrathiane)

COMPND    HMDB0031185
HETATM    1  C1  UNL     1      -1.862  -0.079   0.128  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.019   1.510  -0.159  1.00  0.00           S  
HETATM    3  S2  UNL     1       0.970   1.476   0.551  1.00  0.00           S  
HETATM    4  C2  UNL     1       1.863  -0.006   0.032  1.00  0.00           C  
HETATM    5  S3  UNL     1       0.979  -0.939  -1.228  1.00  0.00           S  
HETATM    6  S4  UNL     1      -0.976  -1.455  -0.619  1.00  0.00           S  
HETATM    7  H1  UNL     1      -2.854  -0.005  -0.382  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.062  -0.257   1.200  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.820   0.348  -0.436  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.141  -0.593   0.913  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4
CONECT    4    5    9   10
CONECT    5    6
END
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SMILES for HMDB0031185 (1,2,4,5-Tetrathiane)

C1SSCSS1
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INCHI for HMDB0031185 (1,2,4,5-Tetrathiane)

InChI=1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,4,5-TetrathiacyclohexaneHMDB
S-TetrathianeHMDB
Chemical FormulaC2H4S4
Average Molecular Weight156.313
Monoisotopic Molecular Weight155.919582888
IUPAC Name1,2,4,5-tetrathiane
Traditional Name1,2,4,5-tetrathiane
CAS Registry Number291-22-5
SMILES
C1SSCSS1
InChI Identifier
InChI=1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2
InChI KeyVXTWQLLUXWBOGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrathianes. These are organic compounds containing a tetrathiane ring, which is a six-member saturated aliphatic ring made up of four sulfur atoms and two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrathianes
Sub ClassNot Available
Direct ParentTetrathianes
Alternative Parents
Substituents
  • 1,2,4,5-tetrathiane
  • Organic disulfide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point132 - 133 °CNot Available
Boiling Point239.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility756.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.693 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.19 g/LALOGPS
logP0.78ALOGPS
logP1.61ChemAxon
logS-2.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.35 m³·mol⁻¹ChemAxon
Polarizability14.13 ųChemAxon
Number of Rings1ChemAxon
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]+126.88431661259
DarkChem[M-H]-120.5331661259
DeepCCS[M+H]+129.17230932474
DeepCCS[M-H]-127.24930932474
DeepCCS[M-2H]-162.73830932474
DeepCCS[M+Na]+137.00230932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-128.532859911
AllCCS[M+Na-2H]-132.232859911
AllCCS[M+HCOO]-136.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,4,5-TetrathianeC1SSCSS11978.7Standard polar33892256
1,2,4,5-TetrathianeC1SSCSS11321.5Standard non polar33892256
1,2,4,5-TetrathianeC1SSCSS11364.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5-Tetrathiane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9600000000-465cf97ce3f7bf834e882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5-Tetrathiane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5-Tetrathiane 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 - 1,2,4,5-Tetrathiane 10V, Positive-QTOFsplash10-0a4i-0900000000-c89fc8ac95bf72d311422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 20V, Positive-QTOFsplash10-0a4i-1900000000-47fa6a4b4017a12215d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 40V, Positive-QTOFsplash10-004i-9100000000-da3744d8381a2e27b4fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 10V, Negative-QTOFsplash10-0udl-8900000000-fc7210011507828dda232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 20V, Negative-QTOFsplash10-0udl-7900000000-462139c39ed88de3d1fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 40V, Negative-QTOFsplash10-0a4l-9500000000-865b7618cdb45a0f57b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 10V, Positive-QTOFsplash10-0a4i-0900000000-45d63b9346e84b98fc652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 20V, Positive-QTOFsplash10-0a6r-7900000000-349a3df3611917ac17e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 40V, Positive-QTOFsplash10-004i-9000000000-b12f1ba91fad5dc06f952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 10V, Negative-QTOFsplash10-0udi-2900000000-fc5192835e7e5970f8622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 20V, Negative-QTOFsplash10-004i-9000000000-8137fa596dc94a01a2932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 40V, Negative-QTOFsplash10-0ufr-7900000000-5dfb6dbf2e2507d942552021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003205
KNApSAcK IDC00058069
Chemspider ID453942
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520409
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583941
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.. .