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Showing NP-Card for undec-1-en-5,7,9-triyne (NP0240875)

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Record Information
Version2.0
Created at2022-09-07 00:47:49 UTC
Updated at2022-09-07 00:47:50 UTC
NP-MRD IDNP0240875
Secondary Accession NumbersNone
Natural Product Identification
Common Nameundec-1-en-5,7,9-triyne
DescriptionUndec-1-en-5,7,9-triyne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. undec-1-en-5,7,9-triyne is found in Cineraria aspera, Cineraria erodioides, Cineraria parvifolia and Steirodiscus tagetes. Undec-1-en-5,7,9-triyne is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0240875 (undec-1-en-5,7,9-triyne)


  Mrv1533004191522572D          

 11 10  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    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
   -2.4750   -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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0240875 (undec-1-en-5,7,9-triyne)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -5.2385   -0.4521   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -0.4395   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -0.5322   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    0.7191    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.5952    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.4927    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.3734    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.2690    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    0.1566    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.0653    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -0.0566    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.5294   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.3848   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565   -0.3639    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -1.3930    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -0.6283   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.7248    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    1.6364   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    0.0685   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1553   -1.0616    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    0.7405    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  3  0
  9  8  1  0
  8  7  3  0
  7  6  1  0
  6  5  3  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 11 19  1  0
 11 20  1  0
 11 21  1  0
  4 17  1  0
  4 18  1  0
  3 15  1  0
  3 16  1  0
  2 14  1  0
  1 12  1  0
  1 13  1  0
M  END
Download

3D SDF for NP0240875 (undec-1-en-5,7,9-triyne)


  Mrv1533004191522572D          

 11 10  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    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
   -2.4750   -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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0240875

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H10/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,5,7H2,2H3

> <INCHI_KEY>
HVLJBVVQWNVMGM-UHFFFAOYSA-N

> <FORMULA>
C11H10

> <MOLECULAR_WEIGHT>
142.201

> <EXACT_MASS>
142.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.292485461729115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
undec-1-en-5,7,9-triyne

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.804113225333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.5415

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undec-1-en-5,7,9-triyne

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0240875 (undec-1-en-5,7,9-triyne)

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PDB for NP0240875 (undec-1-en-5,7,9-triyne)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       9.240  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.620  -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                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0240875 (undec-1-en-5,7,9-triyne)
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SMILES for NP0240875 (undec-1-en-5,7,9-triyne)
CC#CC#CC#CCCC=C
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INCHI for NP0240875 (undec-1-en-5,7,9-triyne)
InChI=1S/C11H10/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,5,7H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H10
Average Mass142.2010 Da
Monoisotopic Mass142.07825 Da
IUPAC Nameundec-1-en-5,7,9-triyne
Traditional Nameundec-1-en-5,7,9-triyne
CAS Registry NumberNot Available
SMILES
CC#CC#CC#CCCC=C
InChI Identifier
InChI=1S/C11H10/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,5,7H2,2H3
InChI KeyHVLJBVVQWNVMGM-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
Cineraria asperaLOTUS Database
Cineraria erodioidesLOTUS Database
Cineraria parvifoliaLOTUS Database
Steirodiscus tagetesLOTUS 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
logP4.05ALOGPS
logP3.8ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.54 m³·mol⁻¹ChemAxon
Polarizability18.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound14104320  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]