Np mrd loader

Showing NP-Card for 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin (NP0337646)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 11:45:35 UTC
Updated at2024-09-11 11:45:36 UTC
NP-MRD IDNP0337646
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin
Description4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin is possibly neutral. Outside of the human body, 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin has been detected, but not quantified in, alcoholic beverages. This could make 4,7-dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337646 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)


  Mrv0541 05061310162D          

 13 13  0  0  0  0            999 V2000
    2.2855    4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for NP0337646 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

Download
3D SDF for NP0337646 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

  Mrv0541 05061310162D          

 13 13  0  0  0  0            999 V2000
    2.2855    4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1=CCSSSC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16S3/c1-9(2)4-3-5-10-6-7-11-13-12-8-10/h4,6H,3,5,7-8H2,1-2H3

> <INCHI_KEY>
SKNZXXPBLPEMIO-UHFFFAOYSA-N

> <FORMULA>
C10H16S3

> <MOLECULAR_WEIGHT>
232.429

> <EXACT_MASS>
232.041412582

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.766104699945505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methylpent-3-en-1-yl)-4,7-dihydro-1,2,3-trithiepine

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.151772017

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
69.2816

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-methylpent-3-en-1-yl)-4,7-dihydro-1,2,3-trithiepine

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337646 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)
Download
PDB for NP0337646 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)
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       4.266   8.705   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.600   6.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.933   4.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.933   6.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.211   1.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.266   7.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.829  -0.829   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       3.329   0.375   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       2.369  -0.829   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   10   12                                                       
CONECT    9    1    2    4                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7   13                                                       
CONECT   12    8   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0337646 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)
Download
SMILES for NP0337646 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)
CC(C)=CCCC1=CCSSSC1
Download
INCHI for NP0337646 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)
InChI=1S/C10H16S3/c1-9(2)4-3-5-10-6-7-11-13-12-8-10/h4,6H,3,5,7-8H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
5-(4-Methyl-3-pentenyl)-1,2,3-trithia-5-cyclohepteneHMDB
Chemical FormulaC10H16S3
Average Mass232.4290 Da
Monoisotopic Mass232.04141 Da
IUPAC Name5-(4-methylpent-3-en-1-yl)-4,7-dihydro-1,2,3-trithiepine
Traditional Name5-(4-methylpent-3-en-1-yl)-4,7-dihydro-1,2,3-trithiepine
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC1=CCSSSC1
InChI Identifier
InChI=1S/C10H16S3/c1-9(2)4-3-5-10-6-7-11-13-12-8-10/h4,6H,3,5,7-8H2,1-2H3
InChI KeySKNZXXPBLPEMIO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • 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
logP3.9ALOGPS
logP4.15ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.28 m³·mol⁻¹ChemAxon
Polarizability25.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038182  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017421  
KNApSAcK IDNot Available
Chemspider ID30777240  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752315  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available