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Showing metabocard for Dimethyl hexasulfide (HMDB0302185)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:20:44 UTC
Update Date2021-09-23 15:20:45 UTC
HMDB IDHMDB0302185
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethyl hexasulfide
DescriptionDimethyl hexasulfide is a member of the class of compounds known as sulfenyl compounds. Sulfenyl compounds are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Dimethyl hexasulfide can be found in soft-necked garlic, which makes dimethyl hexasulfide a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302185 (Dimethyl hexasulfide)


  Mrv0541 02241212372D          

  8  7  0  0  0  0            999 V2000
   -2.0921    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    1.8857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    1.8857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    1.8857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0302185 (Dimethyl hexasulfide)

HMDB0302185
     RDKit          3D
Dimethyl hexasulfide
 14 13  0  0  0  0  0  0  0  0999 V2000
   -4.1793   -0.5045   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    1.0315   -1.1106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    2.1617   -0.3658 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.6107   -1.4690 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -0.0134   -0.4686 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.6907    0.9462 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.9104    0.0995 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -0.6131    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.8115    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890   -1.3313   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -0.3340    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -1.1145   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.2764    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.4063    0.5133 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  1  0
M  END
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3D SDF for HMDB0302185 (Dimethyl hexasulfide)


  Mrv0541 02241212372D          

  8  7  0  0  0  0            999 V2000
   -2.0921    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    1.8857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    1.8857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    1.8857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302185

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSSSSSC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S6/c1-3-5-7-8-6-4-2/h1-2H3

> <INCHI_KEY>
IFPVWYIKESOXEL-UHFFFAOYSA-N

> <FORMULA>
C2H6S6

> <MOLECULAR_WEIGHT>
222.459

> <EXACT_MASS>
221.879374332

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.190127959996445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylhexasulfane

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
3.72784984

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.1704

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylhexasulfane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302185 (Dimethyl hexasulfide)

HMDB0302185
     RDKit          3D
Dimethyl hexasulfide
 14 13  0  0  0  0  0  0  0  0999 V2000
   -4.1793   -0.5045   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    1.0315   -1.1106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    2.1617   -0.3658 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.6107   -1.4690 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -0.0134   -0.4686 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.6907    0.9462 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.9104    0.0995 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -0.6131    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.8115    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890   -1.3313   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -0.3340    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -1.1145   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.2764    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.4063    0.5133 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0302185 (Dimethyl hexasulfide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.905   2.750   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -2.572   3.520   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      -1.238   2.750   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       0.096   3.520   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.429   2.750   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       2.763   3.520   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       4.097   2.750   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       5.431   3.520   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0302185 (Dimethyl hexasulfide)

COMPND    HMDB0302185
HETATM    1  C1  UNL     1      -4.179  -0.504  -0.150  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.091   1.031  -1.111  1.00  0.00           S  
HETATM    3  S2  UNL     1      -2.448   2.162  -0.366  1.00  0.00           S  
HETATM    4  S3  UNL     1      -0.722   1.611  -1.469  1.00  0.00           S  
HETATM    5  S4  UNL     1       0.210  -0.013  -0.469  1.00  0.00           S  
HETATM    6  S5  UNL     1       1.625   0.691   0.946  1.00  0.00           S  
HETATM    7  S6  UNL     1       3.554   0.910   0.100  1.00  0.00           S  
HETATM    8  C2  UNL     1       4.533  -0.613   0.249  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.191  -0.812   0.250  1.00  0.00           H  
HETATM   10  H2  UNL     1      -4.589  -1.331  -0.789  1.00  0.00           H  
HETATM   11  H3  UNL     1      -4.869  -0.334   0.728  1.00  0.00           H  
HETATM   12  H4  UNL     1       4.539  -1.114  -0.747  1.00  0.00           H  
HETATM   13  H5  UNL     1       4.046  -1.276   0.960  1.00  0.00           H  
HETATM   14  H6  UNL     1       5.581  -0.406   0.513  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8
CONECT    8   12   13   14
END
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SMILES for HMDB0302185 (Dimethyl hexasulfide)

CSSSSSSC
Download

INCHI for HMDB0302185 (Dimethyl hexasulfide)

InChI=1S/C2H6S6/c1-3-5-7-8-6-4-2/h1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexasulphide, dimethylGenerator
Dimethyl hexasulphideGenerator
Chemical FormulaC2H6S6
Average Molecular Weight222.459
Monoisotopic Molecular Weight221.879374332
IUPAC Namedimethylhexasulfane
Traditional Namedimethylhexasulfane
CAS Registry NumberNot Available
SMILES
CSSSSSSC
InChI Identifier
InChI=1S/C2H6S6/c1-3-5-7-8-6-4-2/h1-2H3
InChI KeyIFPVWYIKESOXEL-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 effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.56ALOGPS
logP3.73ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.17 m³·mol⁻¹ChemAxon
Polarizability20.19 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
AllCCS[M+H]+129.45132859911
AllCCS[M+H-H2O]+126.42732859911
AllCCS[M+Na]+133.05732859911
AllCCS[M+NH4]+132.25232859911
AllCCS[M-H]-133.51632859911
AllCCS[M+Na-2H]-136.50332859911
AllCCS[M+HCOO]-139.8232859911
DeepCCS[M+H]+135.1130932474
DeepCCS[M-H]-133.04330932474
DeepCCS[M-2H]-168.52430932474
DeepCCS[M+Na]+142.92930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 10V, Positive-QTOFsplash10-00di-0090000000-5abea93cc9ee66c5657f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 20V, Positive-QTOFsplash10-00di-2190000000-cefd69451e561ca8e2552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 40V, Positive-QTOFsplash10-0002-9110000000-edd8bc00ded1d5ee13312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 10V, Negative-QTOFsplash10-00di-0090000000-a7f3c08dcfc86306d83d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 20V, Negative-QTOFsplash10-00di-4590000000-e61b7a8fbbc76a42e8082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 40V, Negative-QTOFsplash10-00fr-1910000000-f382655b006f81510fbd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 10V, Positive-QTOFsplash10-022c-2940000000-3c347ab1f880488d2bf52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 20V, Positive-QTOFsplash10-004i-9000000000-d13142e6e66668abb1412021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 40V, Positive-QTOFsplash10-03fr-9000000000-8e50ac6ca282a7f5a1212021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 10V, Negative-QTOFsplash10-006t-6900000000-d1ab4882f9bd15bd989b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 20V, Negative-QTOFsplash10-01ta-9500000000-c7dae5b70a68b000d50f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl hexasulfide 40V, Negative-QTOFsplash10-03fs-9400000000-287d34eace0accec3e4d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB003589
KNApSAcK IDNot Available
Chemspider ID8324636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10149128
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available