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Showing metabocard for Hexathiepane (HMDB0035871)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:54:45 UTC
Update Date2023-02-21 17:24:56 UTC
HMDB IDHMDB0035871
Secondary Accession Numbers
  • HMDB35871
Metabolite Identification
Common NameHexathiepane
DescriptionHexathiepane belongs to the class of organic compounds known as organoheterocyclic compounds. Organoheterocyclic compounds are compounds containing a ring with least one carbon atom and one non-carbon atom. Hexathiepane 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 hexathiepane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexathiepane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035871 (Hexathiepane)

  Mrv0541 05061308452D          

  7  7  0  0  0  0            999 V2000
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    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
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0035871 (Hexathiepane)

HMDB0035871
     RDKit          3D
Hexathiepane
  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.5701   -0.4282    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -1.5284    0.8769 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -1.5720   -0.4401 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.2790    0.3588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    1.7016   -0.3110 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    2.1100    0.4968 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    0.9946   -0.5990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -0.0680    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -0.9306   -0.3362 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  1  1  0
  1  8  1  0
  1  9  1  0
M  END
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3D SDF for HMDB0035871 (Hexathiepane)

  Mrv0541 05061308452D          

  7  7  0  0  0  0            999 V2000
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    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
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035871

> <DATABASE_NAME>
hmdb

> <SMILES>
C1SSSSSS1

> <INCHI_IDENTIFIER>
InChI=1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2

> <INCHI_KEY>
JMYWPEQXUQGQNF-UHFFFAOYSA-N

> <FORMULA>
CH2S6

> <MOLECULAR_WEIGHT>
206.417

> <EXACT_MASS>
205.848074204

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.291825405846552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5,6-hexathiepane

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
3.1810175096666664

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7960671234923797

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.1969

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5,6-hexathiepane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0035871 (Hexathiepane)

HMDB0035871
     RDKit          3D
Hexathiepane
  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.5701   -0.4282    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -1.5284    0.8769 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -1.5720   -0.4401 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.2790    0.3588 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    1.7016   -0.3110 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    2.1100    0.4968 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    0.9946   -0.5990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -0.0680    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -0.9306   -0.3362 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  1  1  0
  1  8  1  0
  1  9  1  0
M  END
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PDB for HMDB0035871 (Hexathiepane)

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       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.599   2.545   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       3.329   0.375   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       0.211   1.877   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       2.369  -0.829   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.131   0.375   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.829  -0.829   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    7                                                       
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0035871 (Hexathiepane)

COMPND    HMDB0035871
HETATM    1  C1  UNL     1      -1.570  -0.428   0.301  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.258  -1.528   0.877  1.00  0.00           S  
HETATM    3  S2  UNL     1       1.395  -1.572  -0.440  1.00  0.00           S  
HETATM    4  S3  UNL     1       2.912  -0.279   0.359  1.00  0.00           S  
HETATM    5  S4  UNL     1       2.416   1.702  -0.311  1.00  0.00           S  
HETATM    6  S5  UNL     1       0.469   2.110   0.497  1.00  0.00           S  
HETATM    7  S6  UNL     1      -0.935   0.995  -0.599  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.113  -0.068   1.200  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.315  -0.931  -0.336  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    7
END
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SMILES for HMDB0035871 (Hexathiepane)

C1SSSSSS1
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INCHI for HMDB0035871 (Hexathiepane)

InChI=1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,4,5,6-HexathiacycloheptaneHMDB
Chemical FormulaCH2S6
Average Molecular Weight206.417
Monoisotopic Molecular Weight205.848074204
IUPAC Name1,2,3,4,5,6-hexathiepane
Traditional Name1,2,3,4,5,6-hexathiepane
CAS Registry Number17233-71-5
SMILES
C1SSSSSS1
InChI Identifier
InChI=1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2
InChI KeyJMYWPEQXUQGQNF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organoheterocyclic compounds. Organoheterocyclic compounds are compounds containing a ring with least one carbon atom and one non-carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganoheterocyclic compounds
Alternative Parents
Substituents
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point90 °CNot Available
Boiling Point363.00 to 364.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility3340 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.148 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB014652
KNApSAcK IDNot Available
Chemspider ID78487
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87012
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119951
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.. .