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Showing NP-Card for trideca-1,3,5-trien-7,9,11-triyne (NP0310145)

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Record Information
Version2.0
Created at2022-09-11 05:14:54 UTC
Updated at2022-09-11 05:14:54 UTC
NP-MRD IDNP0310145
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrideca-1,3,5-trien-7,9,11-triyne
DescriptionTrideca-1,3,5-trien-7,9,11-triyne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. trideca-1,3,5-trien-7,9,11-triyne is found in Artemisia koidzumii, Artemisia vulgaris, Buphthalmum salicifolium, Carthamus tinctorius, Cirsium helenioides, Flaveria trinervia and Ismelia carinata. Trideca-1,3,5-trien-7,9,11-triyne is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0310145 (trideca-1,3,5-trien-7,9,11-triyne)


  Mrv1533004151517102D          

 13 12  0  0  0  0            999 V2000
    4.9500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    0.0000   -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  3  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
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for NP0310145 (trideca-1,3,5-trien-7,9,11-triyne)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -5.6249    1.6575   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    0.9678   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -0.2607    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -0.9770    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.6588    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.4428    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -1.0816    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.7915    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -0.4719    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.2139   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    0.0650   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808    0.2858   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950    0.5378   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    2.5928   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5923    1.2802   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    1.3284   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811   -0.6005    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -1.9110    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.2377    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.3593    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947   -0.3133   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    0.6150   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281    1.5143   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  3  0
 11 10  1  0
 10  9  3  0
  9  8  1  0
  8  7  3  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
  6 20  1  0
  5 19  1  0
  4 18  1  0
  3 17  1  0
  2 16  1  0
  1 14  1  0
  1 15  1  0
M  END
Download

3D SDF for NP0310145 (trideca-1,3,5-trien-7,9,11-triyne)


  Mrv1533004151517102D          

 13 12  0  0  0  0            999 V2000
    4.9500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    0.0000   -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  3  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
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0310145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#CC#CC=CC=CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3

> <INCHI_KEY>
AJWRNFIZKHPOHC-UHFFFAOYSA-N

> <FORMULA>
C13H10

> <MOLECULAR_WEIGHT>
166.223

> <EXACT_MASS>
166.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.412936450358487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trideca-1,3,5-trien-7,9,11-triyne

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.9694072420000004

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
61.97670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trideca-1,3,5-trien-7,9,11-triyne

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0310145 (trideca-1,3,5-trien-7,9,11-triyne)

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PDB for NP0310145 (trideca-1,3,5-trien-7,9,11-triyne)
HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       9.240  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.700   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -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 NP0310145 (trideca-1,3,5-trien-7,9,11-triyne)
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SMILES for NP0310145 (trideca-1,3,5-trien-7,9,11-triyne)
CC#CC#CC#CC=CC=CC=C
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INCHI for NP0310145 (trideca-1,3,5-trien-7,9,11-triyne)
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H10
Average Mass166.2230 Da
Monoisotopic Mass166.07825 Da
IUPAC Nametrideca-1,3,5-trien-7,9,11-triyne
Traditional Nametrideca-1,3,5-trien-7,9,11-triyne
CAS Registry NumberNot Available
SMILES
CC#CC#CC#CC=CC=CC=C
InChI Identifier
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3
InChI KeyAJWRNFIZKHPOHC-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
Artemisia koidzumiiLOTUS Database
Artemisia vulgarisLOTUS Database
Buphthalmum salicifoliumLOTUS Database
Carthamus tinctoriusLOTUS Database
Cirsium helenioidesLOTUS Database
Flaveria trinerviaLOTUS Database
Ismelia carinataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassEnynes  
Direct ParentEnynes  
Alternative Parents
Substituents
  • Enyne
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Acyclic olefin
    • 

  • Acyclic acetylene
    • 

  • Acetylene
    • 

  • 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
logP4.44ALOGPS
logP3.97ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.98 m³·mol⁻¹ChemAxon
Polarizability21.41 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 Compound528756  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]