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Showing NP-Card for (3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne (NP0196548)

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Record Information
Version2.0
Created at2022-09-04 14:39:23 UTC
Updated at2022-09-04 14:39:23 UTC
NP-MRD IDNP0196548
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne
Description (3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne is found in Dahlia australis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0196548 ((3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne)


  Mrv1652309042216392D          

 15 14  0  0  0  0            999 V2000
    9.4875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
   -0.8250   -0.0000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0196548 ((3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -7.8020   -0.8816    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220    0.0074    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -0.2686    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    0.5785   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    0.2651   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    1.1182   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    0.8309   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.6086   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.3723   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    0.1906    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.0006    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.1414    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712   -0.2858    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639   -0.3899    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   -0.4975    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4902   -1.8382    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8708   -0.6879    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416    0.9539   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -1.2333    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    1.5361   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -0.6884    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    2.0742   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0973    0.4790    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192   -1.1884    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0122   -0.9144   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  3  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
 15 23  1  0
 15 24  1  0
 15 25  1  0
  6 22  1  0
  5 21  1  0
  4 20  1  0
  3 19  1  0
  2 18  1  0
  1 16  1  0
  1 17  1  0
M  END
Download

3D SDF for NP0196548 ((3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne)


  Mrv1652309042216392D          

 15 14  0  0  0  0            999 V2000
    9.4875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
   -0.8250   -0.0000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196548

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+

> <INCHI_KEY>
XOSFRTWHZPECCM-JEGFTUTRSA-N

> <FORMULA>
C15H10

> <MOLECULAR_WEIGHT>
190.245

> <EXACT_MASS>
190.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
24.561606357033263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5E)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne

> <JCHEM_LOGP>
4.443251236666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.54010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0196548 ((3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne)

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PDB for NP0196548 ((3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      17.710  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.940  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.400  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.630  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.090  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.320  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.780  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.700  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.540  -0.000   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 NP0196548 ((3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne)
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SMILES for NP0196548 ((3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne)
CC#CC#CC#CC#C\C=C\C=C\C=C
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INCHI for NP0196548 ((3e,5e)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne)
InChI=1S/C15H10/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H10
Average Mass190.2450 Da
Monoisotopic Mass190.07825 Da
IUPAC Name(3E,5E)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne
Traditional Name(3E,5E)-pentadeca-1,3,5-trien-7,9,11,13-tetrayne
CAS Registry NumberNot Available
SMILES
CC#CC#CC#CC#C\C=C\C=C\C=C
InChI Identifier
InChI=1S/C15H10/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+
InChI KeyXOSFRTWHZPECCM-JEGFTUTRSA-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
Dahlia australisLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP4.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity70.54 m³·mol⁻¹ChemAxon
Polarizability24.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]