Showing NP-Card for 1,2,3,4,5,6-Hexathiepane (NP0021690)

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Record Information
Version2.0
Created at2021-01-06 06:57:55 UTC
Updated at2021-07-15 17:37:01 UTC
NP-MRD IDNP0021690
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,3,4,5,6-Hexathiepane
Provided ByNPAtlasNPAtlas Logo
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. 1,2,3,4,5,6-Hexathiepane is found in Lentinus and Lentinula edodes. Based on a literature review very few articles have been published on Hexathiepane.
Structure
Data?1624506910
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021690 (1,2,3,4,5,6-Hexathiepane)

  Mrv1652306242105173D          

  9  9  0  0  0  0            999 V2000
   -1.3889   -0.0641   -0.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0479    1.2588    1.0071 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    2.1876    0.7713 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    1.1750   -0.3328 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.7855    0.2789 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -2.0524   -0.6486 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.6586    0.3983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.1661   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -0.2270   -0.1387 H   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  1  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for NP0021690 (1,2,3,4,5,6-Hexathiepane)

     RDKit          3D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.3889   -0.0641   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.2588    1.0071 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    2.1876    0.7713 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    1.1750   -0.3328 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.7855    0.2789 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -2.0524   -0.6486 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.6586    0.3983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.1661   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -0.2270   -0.1387 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
Download

3D SDF for NP0021690 (1,2,3,4,5,6-Hexathiepane)

  Mrv1652306242105173D          

  9  9  0  0  0  0            999 V2000
   -1.3889   -0.0641   -0.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0479    1.2588    1.0071 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    2.1876    0.7713 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    1.1750   -0.3328 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.7855    0.2789 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -2.0524   -0.6486 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.6586    0.3983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.1661   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -0.2270   -0.1387 H   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  1  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1([H])SSSSSS1

> <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_ATOM_COUNT>
9

> <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>
-2.798134165203222

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <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

$$$$
Download

3D-SDF for NP0021690 (1,2,3,4,5,6-Hexathiepane)

     RDKit          3D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.3889   -0.0641   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.2588    1.0071 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    2.1876    0.7713 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    1.1750   -0.3328 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.7855    0.2789 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -2.0524   -0.6486 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.6586    0.3983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.1661   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -0.2270   -0.1387 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 NP0021690 (1,2,3,4,5,6-Hexathiepane)

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.389  -0.064  -0.144  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.048   1.259   1.007  0.00  0.00           S+0
HETATM    3  S   UNK     0       0.794   2.188   0.771  0.00  0.00           S+0
HETATM    4  S   UNK     0       2.216   1.175  -0.333  0.00  0.00           S+0
HETATM    5  S   UNK     0       2.611  -0.786   0.279  0.00  0.00           S+0
HETATM    6  S   UNK     0       1.144  -2.052  -0.649  0.00  0.00           S+0
HETATM    7  S   UNK     0      -0.685  -1.659   0.398  0.00  0.00           S+0
HETATM    8  H   UNK     0      -1.135   0.166  -1.191  0.00  0.00           H+0
HETATM    9  H   UNK     0      -2.508  -0.227  -0.139  0.00  0.00           H+0
CONECT    1    2    7    8    9                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1                                                       
CONECT    8    1                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for NP0021690 (1,2,3,4,5,6-Hexathiepane)

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SMILES for NP0021690 (1,2,3,4,5,6-Hexathiepane)
[H]C1([H])SSSSSS1
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INCHI for NP0021690 (1,2,3,4,5,6-Hexathiepane)
InChI=1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2
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View in JSmolView NMR Assignments
Synonyms
ValueSource
1,2,3,4,5,6-HexathiacycloheptaneHMDB
Chemical FormulaCH2S6
Average Mass206.4170 Da
Monoisotopic Mass205.84807 Da
IUPAC Name1,2,3,4,5,6-hexathiepane
Traditional Name1,2,3,4,5,6-hexathiepane
CAS Registry NumberNot Available
SMILES
C1SSSSSS1
InChI Identifier
InChI=1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2
InChI KeyJMYWPEQXUQGQNF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
LentinusNPAtlas
Lentinus edodesLOTUS Database
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 ParentsNot Available
SubstituentsNot Available
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
logP0.86ALOGPS
logP3.18ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.2 m³·mol⁻¹ChemAxon
Polarizability17.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA005556  
HMDB IDHMDB0035871  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
Good Scents IDrw1119951  
References
General References