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Showing NP-Card for 1,7,9-Heptadecatriene-11,13,15-triyne (NP0049927)

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Record Information
Version2.0
Created at2022-03-17 21:20:21 UTC
Updated at2022-03-17 21:20:22 UTC
NP-MRD IDNP0049927
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,7,9-Heptadecatriene-11,13,15-triyne
Description(All-E)-1,7,9-Heptadecatriene-11,13,15-triyne belongs to the class of organic compounds known as enynes. 1,7,9-Heptadecatriene-11,13,15-triyne is found in Centaurea diluta, Centaurea montana, Jacobaea vulgaris and Solidago nemoralis. These are hydrocarbons containing an alkene and an alkyne group (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049927 (1,7,9-Heptadecatriene-11,13,15-triyne)


  Mrv0541 05061305502D          

 17 16  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    4.3164    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
   12.4776    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  3  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
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3D MOL for NP0049927 (1,7,9-Heptadecatriene-11,13,15-triyne)

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3D SDF for NP0049927 (1,7,9-Heptadecatriene-11,13,15-triyne)

  Mrv0541 05061305502D          

 17 16  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    4.3164    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
   12.4776    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  3  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049927

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13+,17-16+

> <INCHI_KEY>
LEQCZKIMKYGCIQ-TZSXFDEBSA-N

> <FORMULA>
C17H18

> <MOLECULAR_WEIGHT>
222.3248

> <EXACT_MASS>
222.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.77287707859752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.747681902

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.3807

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049927 (1,7,9-Heptadecatriene-11,13,15-triyne)
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PDB for NP0049927 (1,7,9-Heptadecatriene-11,13,15-triyne)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.625   8.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.292   7.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.958   6.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.624   5.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.291   4.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.957   4.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0049927 (1,7,9-Heptadecatriene-11,13,15-triyne)
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SMILES for NP0049927 (1,7,9-Heptadecatriene-11,13,15-triyne)
CC#CC#CC#C\C=C\C=C\CCCCC=C
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INCHI for NP0049927 (1,7,9-Heptadecatriene-11,13,15-triyne)
InChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13+,17-16+
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H18
Average Mass222.3248 Da
Monoisotopic Mass222.14085 Da
IUPAC Name(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne
Traditional Name(7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne
CAS Registry Number20252-54-4
SMILES
CC#CC#CC#C\C=C\C=C\CCCCC=C
InChI Identifier
InChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13+,17-16+
InChI KeyLEQCZKIMKYGCIQ-TZSXFDEBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia vulgarisFooDB
Centaurea dilutaLOTUS Database
Centaurea montanaLOTUS Database
Senecio jacobaeaLOTUS Database
Solidago nemoralisLOTUS 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
logP5.79ALOGPS
logP5.75ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity80.38 m³·mol⁻¹ChemAxon
Polarizability29.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031260  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003300  
KNApSAcK IDNot Available
Chemspider ID20120034  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14409592  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available