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Showing NP-Card for 1,2,4,5,7-Pentathiocane (NP0049404)

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Record Information
Version2.0
Created at2022-03-17 21:12:00 UTC
Updated at2022-03-17 21:12:00 UTC
NP-MRD IDNP0049404
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,4,5,7-Pentathiocane
Description1,2,4,5,7-Pentathiocane 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-Pentathiocane is possibly neutral. Outside of the human body, 1,2,4,5,7-Pentathiocane has been detected, but not quantified in, a few different foods, such as green vegetables, mushrooms, and pulses. This could make 1,2,4,5,7-pentathiocane a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049404 (1,2,4,5,7-Pentathiocane)


  Mrv0541 05061311082D          

  8  8  0  0  0  0            999 V2000
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    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  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for NP0049404 (1,2,4,5,7-Pentathiocane)

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3D SDF for NP0049404 (1,2,4,5,7-Pentathiocane)

  Mrv0541 05061311082D          

  8  8  0  0  0  0            999 V2000
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    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  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1SCSSCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2

> <INCHI_KEY>
QFHGOPGLIADNQA-UHFFFAOYSA-N

> <FORMULA>
C3H6S5

> <MOLECULAR_WEIGHT>
202.405

> <EXACT_MASS>
201.907303642

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.78177196230326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5,7-pentathiocane

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
2.2732743933333333

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.506800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5,7-pentathiocane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049404 (1,2,4,5,7-Pentathiocane)
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PDB for NP0049404 (1,2,4,5,7-Pentathiocane)
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       3.282   2.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.436   2.193   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.859  -1.242   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.859   2.782   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       3.871   0.770   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.153   0.770   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       3.282  -0.653   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.436  -0.653   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    7    8                                                       
CONECT    4    1    2                                                       
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    3    5                                                       
CONECT    8    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0049404 (1,2,4,5,7-Pentathiocane)
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SMILES for NP0049404 (1,2,4,5,7-Pentathiocane)
C1SCSSCSS1
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INCHI for NP0049404 (1,2,4,5,7-Pentathiocane)
InChI=1S/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2
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Synonyms
ValueSource
1,2,4,5,7-PentathiacyclooctaneHMDB
1,2,4,5,7-PentathiaoctaneHMDB
Chemical FormulaC3H6S5
Average Mass202.4050 Da
Monoisotopic Mass201.90730 Da
IUPAC Name1,2,4,5,7-pentathiocane
Traditional Name1,2,4,5,7-pentathiocane
CAS Registry Number81531-39-7
SMILES
C1SCSSCSS1
InChI Identifier
InChI=1S/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2
InChI KeyQFHGOPGLIADNQA-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...
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 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
    • 

  • 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
logP1.19ALOGPS
logP2.27ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.51 m³·mol⁻¹ChemAxon
Polarizability18.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039431  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019026  
KNApSAcK IDNot Available
Chemspider ID455997  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522753  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available