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Showing NP-Card for (2e,10e)-trideca-2,10,12-trien-4,6,8-triynal (NP0219970)

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Record Information
Version1.0
Created at2022-09-05 21:09:02 UTC
Updated at2022-09-05 21:09:02 UTC
NP-MRD IDNP0219970
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e,10e)-trideca-2,10,12-trien-4,6,8-triynal
Description2,10,12-Tridecatriene-4,6,8-triyne-1-al belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. (2e,10e)-trideca-2,10,12-trien-4,6,8-triynal is found in Cosmos sulphureus, Dahlia merckii and Dahlia tubulata. Based on a literature review very few articles have been published on 2,10,12-Tridecatriene-4,6,8-triyne-1-al.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0219970 ((2e,10e)-trideca-2,10,12-trien-4,6,8-triynal)


  Mrv1652309052223092D          

 14 13  0  0  0  0            999 V2000
    5.7750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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
    1.2375    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 O   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  3  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for NP0219970 ((2e,10e)-trideca-2,10,12-trien-4,6,8-triynal)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -6.3222    2.3718    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683    1.5613    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658    1.2008    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    0.3799   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    0.0324   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.2402   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -0.5517   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.8019   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -1.0823   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -1.3007   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.5403   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187   -1.1276   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -1.3608   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8428   -1.9667   -1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3585    2.6490    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345    2.7803    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    1.1474   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    1.5734    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -0.0437   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   -2.0584   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -0.5911    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0376   -1.0311    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
Download

3D SDF for NP0219970 ((2e,10e)-trideca-2,10,12-trien-4,6,8-triynal)


  Mrv1652309052223092D          

 14 13  0  0  0  0            999 V2000
    5.7750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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
    1.2375    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 O   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  3  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0219970

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-13H,1H2/b4-3+,12-11+

> <INCHI_KEY>
WMHXPJKWUJIMIH-NEVCXRMESA-N

> <FORMULA>
C13H8O

> <MOLECULAR_WEIGHT>
180.206

> <EXACT_MASS>
180.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.41767516866134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,10E)-trideca-2,10,12-trien-4,6,8-triynal

> <JCHEM_LOGP>
2.8502943709999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.831105050562785

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
62.693400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,10E)-trideca-2,10,12-trien-4,6,8-triynal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0219970 ((2e,10e)-trideca-2,10,12-trien-4,6,8-triynal)

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PDB for NP0219970 ((2e,10e)-trideca-2,10,12-trien-4,6,8-triynal)
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      10.780  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+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                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0219970 ((2e,10e)-trideca-2,10,12-trien-4,6,8-triynal)
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SMILES for NP0219970 ((2e,10e)-trideca-2,10,12-trien-4,6,8-triynal)
C=C\C=C\C#CC#CC#C\C=C\C=O
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INCHI for NP0219970 ((2e,10e)-trideca-2,10,12-trien-4,6,8-triynal)
InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-13H,1H2/b4-3+,12-11+
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H8O
Average Mass180.2060 Da
Monoisotopic Mass180.05751 Da
IUPAC Name(2E,10E)-trideca-2,10,12-trien-4,6,8-triynal
Traditional Name(2E,10E)-trideca-2,10,12-trien-4,6,8-triynal
CAS Registry NumberNot Available
SMILES
C=C\C=C\C#CC#CC#C\C=C\C=O
InChI Identifier
InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-13H,1H2/b4-3+,12-11+
InChI KeyWMHXPJKWUJIMIH-NEVCXRMESA-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
Cosmos sulphureusLOTUS Database
Dahlia merckiiLOTUS Database
Dahlia tubulataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty aldehydes  
Direct ParentFatty aldehydes  
Alternative Parents
Substituents
  • Fatty aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP2.85ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity62.69 m³·mol⁻¹ChemAxon
Polarizability21.42 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 ID61836245  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14729086  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]