Np mrd loader

Showing NP-Card for (2z,10z)-trideca-2,10,12-trien-4,6,8-triynal (NP0285981)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-09 14:22:34 UTC
Updated at2022-09-09 14:22:34 UTC
NP-MRD IDNP0285981
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2z,10z)-trideca-2,10,12-trien-4,6,8-triynal
Description (2z,10z)-trideca-2,10,12-trien-4,6,8-triynal is found in Carlina acaulis.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0285981 ((2z,10z)-trideca-2,10,12-trien-4,6,8-triynal)


  Mrv1652309092216222D          

 14 13  0  0  0  0            999 V2000
    5.7750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    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 NP0285981 ((2z,10z)-trideca-2,10,12-trien-4,6,8-triynal)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -5.5120   -0.9016    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4921   -0.3033    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    0.7910   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    1.3858   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    0.9268   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.5437   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    0.1116   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.2378   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -0.6247   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -0.9399    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -1.3325    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089   -0.4557    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430    0.8824    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.2245    1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136   -0.5715    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -1.7280    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -0.6304    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024    1.1487   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    2.2167   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -2.3408    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -0.7478    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    1.5827    1.8184 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 NP0285981 ((2z,10z)-trideca-2,10,12-trien-4,6,8-triynal)


  Mrv1652309092216222D          

 14 13  0  0  0  0            999 V2000
    5.7750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    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>
NP0285981

> <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-JZOZGDTMSA-N

> <FORMULA>
C13H8O

> <MOLECULAR_WEIGHT>
180.206

> <EXACT_MASS>
180.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.504151048626557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0285981 ((2z,10z)-trideca-2,10,12-trien-4,6,8-triynal)

Download
PDB for NP0285981 ((2z,10z)-trideca-2,10,12-trien-4,6,8-triynal)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.780  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240  -8.002   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

Download
3D PDB for NP0285981 ((2z,10z)-trideca-2,10,12-trien-4,6,8-triynal)
Download
SMILES for NP0285981 ((2z,10z)-trideca-2,10,12-trien-4,6,8-triynal)
C=C\C=C/C#CC#CC#C\C=C/C=O
Download
INCHI for NP0285981 ((2z,10z)-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-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC13H8O
Average Mass180.2060 Da
Monoisotopic Mass180.05751 Da
IUPAC Name(2Z,10Z)-trideca-2,10,12-trien-4,6,8-triynal
Traditional Name(2Z,10Z)-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-JZOZGDTMSA-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
Carlina acaulisLOTUS 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
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
Polarizability20.5 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]