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Showing NP-Card for (6e)-pentadeca-1,6-diene (NP0212143)

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Record Information
Version2.0
Created at2022-09-05 10:42:26 UTC
Updated at2022-09-05 10:42:26 UTC
NP-MRD IDNP0212143
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6e)-pentadeca-1,6-diene
Description1,6-Pentadecadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. Thus, 1,6-pentadecadiene is considered to be a hydrocarbon. (6e)-pentadeca-1,6-diene is found in Tribolium confusum. (6e)-pentadeca-1,6-diene was first documented in 2002 (PMID: 11944829). Based on a literature review very few articles have been published on 1,6-pentadecadiene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0212143 ((6e)-pentadeca-1,6-diene)


  Mrv1652309052212422D          

 15 14  0  0  0  0            999 V2000
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0212143 ((6e)-pentadeca-1,6-diene)

     RDKit          3D

 43 42  0  0  0  0  0  0  0  0999 V2000
    7.3401   -1.3154    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -0.8585   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    0.5982   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.8774   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    0.1846   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    0.5382   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.3614   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    0.0024   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -0.6144   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.1730   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -0.5824    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   -0.1144    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -0.7160    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3368   -0.2069    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895    1.3005    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -0.6637    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138   -2.3819    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -1.5256   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    0.9218   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889    1.1476    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.9809   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.5993    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    0.5843   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.8936   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.5769   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -1.4092   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.3615    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.0984   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.7195   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.2699   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    0.9299   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237   -0.5685   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.1573    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.7064    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.3187    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    1.0091    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -0.3697   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -1.8131    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491   -0.6576    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676   -0.5041    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7642    1.6587    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477    1.5639   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118    1.7258    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 15 41  1  0
 15 42  1  0
 15 43  1  0
 14 39  1  0
 14 40  1  0
 13 37  1  0
 13 38  1  0
 12 35  1  0
 12 36  1  0
 11 33  1  0
 11 34  1  0
 10 31  1  0
 10 32  1  0
  9 29  1  0
  9 30  1  0
  8 27  1  0
  8 28  1  0
  7 26  1  0
  6 25  1  0
  5 23  1  0
  5 24  1  0
  4 21  1  0
  4 22  1  0
  3 19  1  0
  3 20  1  0
  2 18  1  0
  1 16  1  0
  1 17  1  0
M  END
Download

3D SDF for NP0212143 ((6e)-pentadeca-1,6-diene)


  Mrv1652309052212422D          

 15 14  0  0  0  0            999 V2000
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,11,13H,1,4-10,12,14-15H2,2H3/b13-11+

> <INCHI_KEY>
LXDHBLGZGMUAHY-ACCUITESSA-N

> <FORMULA>
C15H28

> <MOLECULAR_WEIGHT>
208.389

> <EXACT_MASS>
208.219100902

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.277958381615907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-pentadeca-1,6-diene

> <JCHEM_LOGP>
6.466346234666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
71.97789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-pentadeca-1,6-diene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0212143 ((6e)-pentadeca-1,6-diene)

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PDB for NP0212143 ((6e)-pentadeca-1,6-diene)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.595  11.701   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.929  10.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.929   9.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.263   8.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.263   7.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0212143 ((6e)-pentadeca-1,6-diene)
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SMILES for NP0212143 ((6e)-pentadeca-1,6-diene)
CCCCCCCC\C=C\CCCC=C
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INCHI for NP0212143 ((6e)-pentadeca-1,6-diene)
InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,11,13H,1,4-10,12,14-15H2,2H3/b13-11+
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H28
Average Mass208.3890 Da
Monoisotopic Mass208.21910 Da
IUPAC Name(6E)-pentadeca-1,6-diene
Traditional Name(6E)-pentadeca-1,6-diene
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C\CCCC=C
InChI Identifier
InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,11,13H,1,4-10,12,14-15H2,2H3/b13-11+
InChI KeyLXDHBLGZGMUAHY-ACCUITESSA-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
Tribolium confusumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAlkadienes  
Alternative Parents
Substituents
  • Alkadiene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP6.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity71.98 m³·mol⁻¹ChemAxon
Polarizability29.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID67176738  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12543730  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Arnaud L, Lognay G, Verscheure M, Leenaers L, Gaspar C, Haubruge E: Is dimethyldecanal a common aggregation pheromone of Tribolium flour beetles? J Chem Ecol. 2002 Mar;28(3):523-32. doi: 10.1023/a:1014587927784. [PubMed:11944829  ] 
  2. LOTUS database [Link]