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Showing metabocard for 1,6-Hexanedithiol (HMDB0031709)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:58 UTC
Update Date2023-02-21 17:21:13 UTC
HMDB IDHMDB0031709
Secondary Accession Numbers
  • HMDB31709
Metabolite Identification
Common Name1,6-Hexanedithiol
Description1,6-Hexanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,6-Hexanedithiol is a burnt, fatty, and meaty tasting compound. Based on a literature review a significant number of articles have been published on 1,6-Hexanedithiol.
Structure
Data?1677000073
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031709 (1,6-Hexanedithiol)

  Mrv0541 05061306052D          

  8  7  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031709 (1,6-Hexanedithiol)

HMDB0031709
     RDKit          3D
1,6-Hexanedithiol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -4.3330    0.0163   -1.3866 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.0112   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.0905   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.0772    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    0.1536   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.1355    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.2075    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.1796   -0.4580 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    0.4365   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.8900    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.9166    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -0.7392   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    1.0297   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.9651    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -0.8184    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -0.6419   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.1667   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    1.0494    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.7238    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.2218    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    1.1888    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -0.7855   -1.5028 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
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0031709 (1,6-Hexanedithiol)

  Mrv0541 05061306052D          

  8  7  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031709

> <DATABASE_NAME>
hmdb

> <SMILES>
SCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

> <INCHI_KEY>
SRZXCOWFGPICGA-UHFFFAOYSA-N

> <FORMULA>
C6H14S2

> <MOLECULAR_WEIGHT>
150.305

> <EXACT_MASS>
150.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.547777369840695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1,6-dithiol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.7605194513333333

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.501854000821545

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.8997939117641

> <JCHEM_PKA_STRONGEST_BASIC>
-9.559569384979415

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.3228

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexane-1,6-dithiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031709 (1,6-Hexanedithiol)

HMDB0031709
     RDKit          3D
1,6-Hexanedithiol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -4.3330    0.0163   -1.3866 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.0112   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.0905   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.0772    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    0.1536   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.1355    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.2075    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.1796   -0.4580 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    0.4365   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.8900    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -0.9166    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -0.7392   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    1.0297   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.9651    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -0.8184    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -0.6419   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.1667   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    1.0494    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.7238    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.2218    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    1.1888    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -0.7855   -1.5028 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
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0031709 (1,6-Hexanedithiol)

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       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       8.208   0.770   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0      -1.127   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031709 (1,6-Hexanedithiol)

COMPND    HMDB0031709
HETATM    1  S1  UNL     1      -4.333   0.016  -1.387  1.00  0.00           S  
HETATM    2  C1  UNL     1      -3.015   0.011  -0.171  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.638   0.090  -0.796  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.628   0.077   0.345  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.793   0.154  -0.182  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.730   0.135   1.006  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.173   0.207   0.596  1.00  0.00           C  
HETATM    8  S2  UNL     1       3.651  -1.180  -0.458  1.00  0.00           S  
HETATM    9  H1  UNL     1      -5.540   0.437  -0.792  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.134   0.890   0.483  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.082  -0.917   0.434  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.439  -0.739  -1.499  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.523   1.030  -1.376  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.790   0.965   0.987  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.799  -0.818   0.976  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.011  -0.642  -0.913  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.885   1.167  -0.657  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.510   1.049   1.598  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.548  -0.724   1.675  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.777   0.222   1.526  1.00  0.00           H  
HETATM   21  H13 UNL     1       3.342   1.189   0.107  1.00  0.00           H  
HETATM   22  H14 UNL     1       4.503  -0.785  -1.503  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22
END
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SMILES for HMDB0031709 (1,6-Hexanedithiol)

SCCCCCCS
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INCHI for HMDB0031709 (1,6-Hexanedithiol)

InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1, 6-HexanedimercaptanHMDB
1,6-DimercaptohexaneHMDB
1,6-HexamethylenedithiolHMDB
1,6-HexanedimercaptanHMDB
FEMA 3495HMDB
HexamethylendithiolHMDB
Hexamethylene dimercaptanHMDB
Hexane-1,6-dithiolHMDB, MeSH
Hexanedithiol-(1,6)HMDB
1,6-HexanedithiolMeSH
Chemical FormulaC6H14S2
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC Namehexane-1,6-dithiol
Traditional Namehexane-1,6-dithiol
CAS Registry Number1191-43-1
SMILES
SCCCCCCS
InChI Identifier
InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChI KeySRZXCOWFGPICGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • 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
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-21.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point118.00 to 119.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility146.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.195 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008372
KNApSAcK IDNot Available
Chemspider ID13836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14491
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036511
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.. .