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

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Record Information
Version1.0
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. It was first documented in 1967 (PMID: 5625860). Based on a literature review very few articles have been published on Hexathiepane (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).
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
Download

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
Download

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
Download
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
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
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
  1. Morita K, Kobayashi S: Isolation, structure, and synthesis of lenthionine and its analogs. Chem Pharm Bull (Tokyo). 1967 Jul;15(7):988-93. doi: 10.1248/cpb.15.988. [PubMed:5625860  ] 
  2. Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398  ] 
  3. Authors unspecified: Ozanimod. 2012. [PubMed:34383397  ] 
  4. Authors unspecified: Ponesimod. 2012. [PubMed:34383396  ] 
  5. Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147  ] 
  6. Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146  ] 
  7. Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145  ] 
  8. Lombardi Y, Hiesse C, Ridel C, Touzot M: From combined heart-kidney to kidney transplantation program: what nephrologists should know about dilated cardiomyopathy. Transpl Int. 2021 Aug;34(8):1573-1575. doi: 10.1111/tri.13948. [PubMed:34384144  ] 
  9. Anderson LL, Heblinski M, Absalom NL, Hawkins NA, Bowen M, Benson MJ, Zhang F, Bahceci D, Doohan PT, Chebib M, McGregor IS, Kearney JA, Arnold JC: Cannabigerolic acid, a major biosynthetic precursor molecule in cannabis, exhibits divergent effects on seizures in mouse models of epilepsy. Br J Pharmacol. 2021 Aug 12. doi: 10.1111/bph.15661. [PubMed:34384142  ] 
  10. Kennedy LJ, Cukier S, Khoury L, Steeves D: 'You drink at home so they can go to work safely': A case study exploring alcohol marketing during the COVID-19 pandemic. Drug Alcohol Rev. 2021 Aug 12. doi: 10.1111/dar.13374. [PubMed:34384143  ] 
  11. Voerman E, Jaddoe VWV, Shokry E, Ruijter GJG, Felix JF, Koletzko B, Gaillard R: Associations of maternal and infant metabolite profiles with foetal growth and the odds of adverse birth outcomes. Pediatr Obes. 2021 Aug 12:e12844. doi: 10.1111/ijpo.12844. [PubMed:34384140  ] 
  12. Milakovic L, Hintermeier P, Liu Y, Barath E, Lercher J: Influence of intracrystalline ionic strength in MFI zeolites on aqueous phase dehydration of methylcyclohexanols. Angew Chem Int Ed Engl. 2021 Aug 12. doi: 10.1002/anie.202107947. [PubMed:34384139  ] 
  13. Chou KT, Tsai YL, Yeh WY, Chen YM, Huang N, Cheng HM: Risk of work-related injury in workers with obstructive sleep apnea: A systematic review and meta-analysis. J Sleep Res. 2021 Aug 12:e13446. doi: 10.1111/jsr.13446. [PubMed:34384138  ]