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Showing NP-Card for (2z)-dec-2-en-4,6,8-triyn-1-yl acetate (NP0207722)

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Record Information
Version2.0
Created at2022-09-05 04:26:42 UTC
Updated at2022-09-05 04:26:42 UTC
NP-MRD IDNP0207722
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2z)-dec-2-en-4,6,8-triyn-1-yl acetate
Description (2z)-dec-2-en-4,6,8-triyn-1-yl acetate is found in Calotis dentex.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0207722 ((2z)-dec-2-en-4,6,8-triyn-1-yl acetate)


  Mrv1652309052206262D          

 14 13  0  0  0  0            999 V2000
    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
Download

3D MOL for NP0207722 ((2z)-dec-2-en-4,6,8-triyn-1-yl acetate)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.8592   -1.0914    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -1.0073    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -0.9585    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -0.9235    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -0.9083    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.8941   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.8713   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -0.8502   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.0790   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.0525   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    0.9665    0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    1.2321   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    1.1490    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    1.5449   -1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126   -0.7453    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175   -0.4121    3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -2.1391    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -1.5725   -2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    0.0799   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    2.0844   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    0.8198   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    1.0107    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    2.0932    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334    0.2616    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 13 22  1  0
 13 23  1  0
 13 24  1  0
M  END
Download

3D SDF for NP0207722 ((2z)-dec-2-en-4,6,8-triyn-1-yl acetate)


  Mrv1652309052206262D          

 14 13  0  0  0  0            999 V2000
    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0207722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#CC#C\C=C/COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,11H2,1-2H3/b10-9-

> <INCHI_KEY>
GXUIUUBXOVYQEP-KTKRTIGZSA-N

> <FORMULA>
C12H10O2

> <MOLECULAR_WEIGHT>
186.21

> <EXACT_MASS>
186.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.151935371331827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-dec-2-en-4,6,8-triyn-1-yl acetate

> <JCHEM_LOGP>
2.4619651436666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004480795618596

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.939200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-dec-2-en-4,6,8-triyn-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0207722 ((2z)-dec-2-en-4,6,8-triyn-1-yl acetate)

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PDB for NP0207722 ((2z)-dec-2-en-4,6,8-triyn-1-yl acetate)
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       6.930  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.310  -4.001   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0207722 ((2z)-dec-2-en-4,6,8-triyn-1-yl acetate)
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SMILES for NP0207722 ((2z)-dec-2-en-4,6,8-triyn-1-yl acetate)
CC#CC#CC#C\C=C/COC(C)=O
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INCHI for NP0207722 ((2z)-dec-2-en-4,6,8-triyn-1-yl acetate)
InChI=1S/C12H10O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,11H2,1-2H3/b10-9-
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H10O2
Average Mass186.2100 Da
Monoisotopic Mass186.06808 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC#CC#CC#C\C=C/COC(C)=O
InChI Identifier
InChI=1S/C12H10O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,11H2,1-2H3/b10-9-
InChI KeyGXUIUUBXOVYQEP-KTKRTIGZSA-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
Calotis dentexLOTUS 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
External LinksNot Available
References
General References
  1. LOTUS database [Link]