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Showing NP-Card for 1,2,4,5,7,8-hexathionane (NP0303625)

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Record Information
Version2.0
Created at2022-09-10 18:08:51 UTC
Updated at2022-09-10 18:08:51 UTC
NP-MRD IDNP0303625
Secondary Accession NumbersNone
Natural Product 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 is possibly neutral. Outside of the human body, 1,2,4,5,7,8-Hexathionane has been detected, but not quantified in, pulses. 1,2,4,5,7,8-hexathionane is found in Parkia speciosa. This could make 1,2,4,5,7,8-hexathionane a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0303625 (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 NP0303625 (1,2,4,5,7,8-hexathionane)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.6643   -1.5194   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -2.5558   -0.3173 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.3999   -0.7426 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.1319    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    1.3746   -0.5256 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    2.0049    0.6760 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    1.5679    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.3651    1.0698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -1.5625    0.8440 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -1.7790   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -0.4484   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.1905    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.4945    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    1.0960   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.4207   -0.1167 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
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3D SDF for NP0303625 (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>
NP0303625

> <DATABASE_NAME>
NP-MRD

> <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

$$$$
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3D-SDF for NP0303625 (1,2,4,5,7,8-hexathionane)

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PDB for NP0303625 (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 NP0303625 (1,2,4,5,7,8-hexathionane)
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SMILES for NP0303625 (1,2,4,5,7,8-hexathionane)
C1SSCSSCSS1
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INCHI for NP0303625 (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 JSmol
Synonyms
ValueSource
1,2,4,5,7,8-HexathiacyclononaneHMDB
1,2,4,5,7,8-HexathiocyclononaneHMDB
Chemical FormulaC3H6S6
Average Mass234.4700 Da
Monoisotopic Mass233.87937 Da
IUPAC Name1,2,4,5,7,8-hexathionane
Traditional Name1,2,4,5,7,8-hexathionane
CAS Registry NumberNot Available
SMILES
C1SSCSSCSS1
InChI Identifier
InChI=1S/C3H6S6/c1-4-6-2-8-9-3-7-5-1/h1-3H2
InChI KeyBWXFNUCDJXXBHX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Parkia speciosaLOTUS Database
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
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
logP1.2ALOGPS
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
HMDB IDHMDB0039432  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]