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Showing NP-Card for trideca-1,4-dien-7,9-diyne (NP0314637)

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Record Information
Version2.0
Created at2022-09-11 12:50:03 UTC
Updated at2022-09-11 12:50:03 UTC
NP-MRD IDNP0314637
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrideca-1,4-dien-7,9-diyne
DescriptionTrideca-1,4-dien-7,9-diyne belongs to the class of organic compounds known as alkatriynes. These are acyclic branched or unbranched hydrocarbons having three triple bonds, with the general formula CnH2n-10. trideca-1,4-dien-7,9-diyne is found in Cineraria saxifraga. Trideca-1,4-dien-7,9-diyne is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0314637 (trideca-1,4-dien-7,9-diyne)


  Mrv1533004241509062D          

 13 12  0  0  0  0            999 V2000
    6.6000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   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  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for NP0314637 (trideca-1,4-dien-7,9-diyne)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    6.1090   -2.0866    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -1.7279    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4173    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.0158    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    0.3349   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -0.5685   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -0.2452   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.0346   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    0.3818   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    0.6900   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    1.0583    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420    1.4511   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    1.8575   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167   -2.1580    3.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   -2.3099    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -1.6498    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -1.4429    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -2.1541    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    0.7250    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    1.4107   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -1.6349   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.4292   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    1.9556    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631    0.1906    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    2.3449   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    0.6344   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8216    1.7839   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420    1.1680   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5903    2.9098   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  3  0
  9  8  1  0
  8  7  3  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 13 27  1  0
 13 28  1  0
 13 29  1  0
 12 25  1  0
 12 26  1  0
 11 23  1  0
 11 24  1  0
  6 21  1  0
  6 22  1  0
  5 20  1  0
  4 19  1  0
  3 17  1  0
  3 18  1  0
  2 16  1  0
  1 14  1  0
  1 15  1  0
M  END
Download

3D SDF for NP0314637 (trideca-1,4-dien-7,9-diyne)


  Mrv1533004241509062D          

 13 12  0  0  0  0            999 V2000
    6.6000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   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  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0314637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC#CC#CCC=CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H16/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,7,9H,1,4-6,11H2,2H3

> <INCHI_KEY>
MFZNVKQCISUNOK-UHFFFAOYSA-N

> <FORMULA>
C13H16

> <MOLECULAR_WEIGHT>
172.271

> <EXACT_MASS>
172.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.774033231025218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trideca-1,4-dien-7,9-diyne

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.746622233999999

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
61.498700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trideca-1,4-dien-7,9-diyne

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0314637 (trideca-1,4-dien-7,9-diyne)

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PDB for NP0314637 (trideca-1,4-dien-7,9-diyne)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.320   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.780   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.010   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.080  -2.667   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                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0314637 (trideca-1,4-dien-7,9-diyne)
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SMILES for NP0314637 (trideca-1,4-dien-7,9-diyne)
CCCC#CC#CCC=CCC=C
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INCHI for NP0314637 (trideca-1,4-dien-7,9-diyne)
InChI=1S/C13H16/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,7,9H,1,4-6,11H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H16
Average Mass172.2710 Da
Monoisotopic Mass172.12520 Da
IUPAC Nametrideca-1,4-dien-7,9-diyne
Traditional Nametrideca-1,4-dien-7,9-diyne
CAS Registry NumberNot Available
SMILES
CCCC#CC#CCC=CCC=C
InChI Identifier
InChI=1S/C13H16/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,7,9H,1,4-6,11H2,2H3
InChI KeyMFZNVKQCISUNOK-UHFFFAOYSA-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
Cineraria saxifragaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatriynes. These are acyclic branched or unbranched hydrocarbons having three triple bonds, with the general formula CnH2n-10.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassAcetylenes  
Direct ParentAlkatriynes  
Alternative Parents
Substituents
  • Alkatriyne
    • 

  • Enyne
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Acyclic olefin
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP4.9ALOGPS
logP4.75ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.5 m³·mol⁻¹ChemAxon
Polarizability22.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]