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Showing metabocard for 1,2,4,5,7,8-Hexathionane (HMDB0039432)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:53:42 UTC
Update Date2022-03-07 02:56:12 UTC
HMDB IDHMDB0039432
Secondary Accession Numbers
  • HMDB39432
Metabolite Identification
Common Name1,2,4,5,7,8-Hexathionane
Description1,2,4,5,7,8-Hexathionane belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). 1,2,4,5,7,8-Hexathionane has been detected, but not quantified in, pulses. This could make 1,2,4,5,7,8-hexathionane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2,4,5,7,8-Hexathionane.
Structure
Data?1563863374
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039432 (1,2,4,5,7,8-Hexathionane)


  Mrv0541 05061311082D          

  9  9  0  0  0  0            999 V2000
    1.9086    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

HMDB0039432
     RDKit          3D
1,2,4,5,7,8-Hexathionane
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.3297   -0.5478   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    1.0614   -1.0612 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    2.4679   -0.6459 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.7358    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.7491   -0.3490 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    0.2620    0.3173 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.4098    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -1.6541    0.5347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.1694   -0.9845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.4656    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -1.2399   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    0.7133    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    2.3205    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -1.7195   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -2.1039    0.6291 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
  7  8  1  0
  8  9  1  0
  9  1  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  7 14  1  0
  7 15  1  0
M  END
Download

3D SDF for HMDB0039432 (1,2,4,5,7,8-Hexathionane)


  Mrv0541 05061311082D          

  9  9  0  0  0  0            999 V2000
    1.9086    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039432

> <DATABASE_NAME>
hmdb

> <SMILES>
C1SSCSSCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S6/c1-4-6-2-8-9-3-7-5-1/h1-3H2

> <INCHI_KEY>
BWXFNUCDJXXBHX-UHFFFAOYSA-N

> <FORMULA>
C3H6S6

> <MOLECULAR_WEIGHT>
234.47

> <EXACT_MASS>
233.879374332

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.119685746100693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5,7,8-hexathionane

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
2.410270005

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.521100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5,7,8-hexathionane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

HMDB0039432
     RDKit          3D
1,2,4,5,7,8-Hexathionane
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.3297   -0.5478   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    1.0614   -1.0612 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    2.4679   -0.6459 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.7358    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.7491   -0.3490 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    0.2620    0.3173 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.4098    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -1.6541    0.5347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.1694   -0.9845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.4656    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -1.2399   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    0.7133    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    2.3205    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -1.7195   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -2.1039    0.6291 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
  7  8  1  0
  8  9  1  0
  9  1  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  7 14  1  0
  7 15  1  0
M  END
Download

PDB for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

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       3.563   2.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.102   1.161   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.885  -1.345   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       2.115   3.021   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       4.333   1.161   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.668   2.495   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       4.065  -0.356   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.166  -0.356   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       1.345  -1.345   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    6    8                                                       
CONECT    3    7    9                                                       
CONECT    4    1    6                                                       
CONECT    5    1    7                                                       
CONECT    6    2    4                                                       
CONECT    7    3    5                                                       
CONECT    8    2    9                                                       
CONECT    9    3    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

COMPND    HMDB0039432
HETATM    1  C1  UNL     1      -2.330  -0.548  -0.326  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.751   1.061  -1.061  1.00  0.00           S  
HETATM    3  S2  UNL     1      -1.212   2.468  -0.646  1.00  0.00           S  
HETATM    4  C2  UNL     1       0.012   1.736   0.492  1.00  0.00           C  
HETATM    5  S3  UNL     1       1.600   1.749  -0.349  1.00  0.00           S  
HETATM    6  S4  UNL     1       2.918   0.262   0.317  1.00  0.00           S  
HETATM    7  C3  UNL     1       2.326  -1.410   0.013  1.00  0.00           C  
HETATM    8  S5  UNL     1       0.617  -1.654   0.535  1.00  0.00           S  
HETATM    9  S6  UNL     1      -0.770  -1.169  -0.984  1.00  0.00           S  
HETATM   10  H1  UNL     1      -2.270  -0.466   0.785  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.186  -1.240  -0.521  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.310   0.713   0.735  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.011   2.321   1.419  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.411  -1.720  -1.036  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.955  -2.104   0.629  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4
CONECT    4    5   12   13
CONECT    5    6
CONECT    6    7
CONECT    7    8   14   15
CONECT    8    9
END
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SMILES for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

C1SSCSSCSS1
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INCHI for HMDB0039432 (1,2,4,5,7,8-Hexathionane)

InChI=1S/C3H6S6/c1-4-6-2-8-9-3-7-5-1/h1-3H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,4,5,7,8-HexathiacyclononaneHMDB
1,2,4,5,7,8-HexathiocyclononaneHMDB
Chemical FormulaC3H6S6
Average Molecular Weight234.47
Monoisotopic Molecular Weight233.879374332
IUPAC Name1,2,4,5,7,8-hexathionane
Traditional Name1,2,4,5,7,8-hexathionane
CAS Registry Number81531-38-6
SMILES
C1SSCSSCSS1
InChI Identifier
InChI=1S/C3H6S6/c1-4-6-2-8-9-3-7-5-1/h1-3H2
InChI KeyBWXFNUCDJXXBHX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility39.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP1.2ALOGPS
logP2.41ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.52 m³·mol⁻¹ChemAxon
Polarizability21.12 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]+145.83931661259
DarkChem[M-H]-136.5831661259
DeepCCS[M+H]+139.4130932474
DeepCCS[M-H]-137.31130932474
DeepCCS[M-2H]-173.26330932474
DeepCCS[M+Na]+148.12430932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+142.832859911
AllCCS[M+Na]+143.832859911
AllCCS[M-H]-126.832859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-130.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,4,5,7,8-HexathionaneC1SSCSSCSS13396.5Standard polar33892256
1,2,4,5,7,8-HexathionaneC1SSCSSCSS11976.7Standard non polar33892256
1,2,4,5,7,8-HexathionaneC1SSCSSCSS11904.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5,7,8-Hexathionane GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0090000000-b4bfe540be2a19c819882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5,7,8-Hexathionane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5,7,8-Hexathionane 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 - 1,2,4,5,7,8-Hexathionane 10V, Positive-QTOFsplash10-001i-0090000000-d36c216c5e19b63fb52f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 20V, Positive-QTOFsplash10-001i-1490000000-37398fb8434b552ffe6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 40V, Positive-QTOFsplash10-004i-9200000000-a9695b065a51b913d0dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 10V, Negative-QTOFsplash10-001i-3290000000-3283732ccdc4013162322016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 20V, Negative-QTOFsplash10-0006-9120000000-99ff4eca1222ab1e23732016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 40V, Negative-QTOFsplash10-056u-9700000000-13166ab9fed511e8404f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 10V, Negative-QTOFsplash10-001i-0090000000-69f113c3e18912b6a6322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 20V, Negative-QTOFsplash10-001i-0090000000-69f113c3e18912b6a6322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 40V, Negative-QTOFsplash10-001i-0090000000-69f113c3e18912b6a6322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 10V, Positive-QTOFsplash10-001i-0090000000-21570a1110f12c6eeefa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 20V, Positive-QTOFsplash10-001i-0090000000-21570a1110f12c6eeefa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5,7,8-Hexathionane 40V, Positive-QTOFsplash10-001i-0090000000-21570a1110f12c6eeefa2021-09-22Wishart 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 IDFDB019027
KNApSAcK IDNot Available
Chemspider ID504156
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound580002
PDB IDNot Available
ChEBI ID173680
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1877331
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.. .