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Showing NP-Card for 1,2,3,5,6,8-Hexathionane (NP0049469)

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Record Information
Version2.0
Created at2022-03-17 21:13:02 UTC
Updated at2022-03-17 21:13:02 UTC
NP-MRD IDNP0049469
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,3,5,6,8-Hexathionane
Description1,2,3,5,6,8-Hexathionane belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). 1,2,3,5,6,8-Hexathionane is possibly neutral. Outside of the human body, 1,2,3,5,6,8-Hexathionane has been detected, but not quantified in, mushrooms. 1,2,3,5,6,8-Hexathionane is found in Lentinus edodes . This could make 1,2,3,5,6,8-hexathionane a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049469 (1,2,3,5,6,8-Hexathionane)


  Mrv0541 05061311182D          

  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
    0.3581    1.3364    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
    2.1778   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    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
    0.0888   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for NP0049469 (1,2,3,5,6,8-Hexathionane)

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3D SDF for NP0049469 (1,2,3,5,6,8-Hexathionane)

  Mrv0541 05061311182D          

  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
    0.3581    1.3364    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
    2.1778   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    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
    0.0888   -0.1905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1SCSSSCSS1

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

> <INCHI_KEY>
ZOJCTXCAPUGEKN-UHFFFAOYSA-N

> <FORMULA>
C3H6S6

> <MOLECULAR_WEIGHT>
234.47

> <EXACT_MASS>
233.879374332

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.32554204000194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5,6,8-hexathionane

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.867672937

> <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>
58.262600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5,6,8-hexathionane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049469 (1,2,3,5,6,8-Hexathionane)
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PDB for NP0049469 (1,2,3,5,6,8-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       0.668   2.495   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       4.065  -0.356   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -0.102   1.161   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       1.345  -1.345   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       0.166  -0.356   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    4    7                                                       
CONECT    3    6    8                                                       
CONECT    4    1    2                                                       
CONECT    5    1    6                                                       
CONECT    6    3    5                                                       
CONECT    7    2    9                                                       
CONECT    8    3    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0049469 (1,2,3,5,6,8-Hexathionane)
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SMILES for NP0049469 (1,2,3,5,6,8-Hexathionane)
C1SCSSSCSS1
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INCHI for NP0049469 (1,2,3,5,6,8-Hexathionane)
InChI=1S/C3H6S6/c1-4-2-7-9-8-3-6-5-1/h1-3H2
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Synonyms
ValueSource
1,2,3,5,6,8-HexathiacyclononaneHMDB
Chemical FormulaC3H6S6
Average Mass234.4700 Da
Monoisotopic Mass233.87937 Da
IUPAC Name1,2,3,5,6,8-hexathionane
Traditional Name1,2,3,5,6,8-hexathionane
CAS Registry Number103439-80-1
SMILES
C1SCSSSCSS1
InChI Identifier
InChI=1S/C3H6S6/c1-4-2-7-9-8-3-6-5-1/h1-3H2
InChI KeyZOJCTXCAPUGEKN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Lentinus edodesFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic trisulfides  
Sub ClassNot Available
Direct ParentOrganic trisulfides  
Alternative Parents
Substituents
  • Organic trisulfide
    • 

  • Organic disulfide
    • 

  • Organoheterocyclic compound
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.21ALOGPS
logP2.87ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.26 m³·mol⁻¹ChemAxon
Polarizability21.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039648  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019277  
KNApSAcK IDNot Available
Chemspider ID4934146  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428768  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available