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Showing NP-Card for (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne (NP0049211)

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Record Information
Version2.0
Created at2022-03-17 21:08:52 UTC
Updated at2022-03-17 21:08:52 UTC
NP-MRD IDNP0049211
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne
Description(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne, also known as 3,6-bis[trichloromethyl]pyridazine, belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne is possibly neutral. Outside of the human body, (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne has been detected, but not quantified in, fats and oils and herbs and spices. This could make (e,e,e)-1,3,5,11-tridecatetraene-7,9-diyne a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049211 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)


  Mrv0541 05061310372D          

 13 12  0  0  0  0            999 V2000
   -1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    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
   -0.8250    1.4289    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
   -1.2375    0.7145    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
    0.8250    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
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  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  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  3  0  0  0  0
M  END
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3D MOL for NP0049211 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)

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3D SDF for NP0049211 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)

  Mrv0541 05061310372D          

 13 12  0  0  0  0            999 V2000
   -1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    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
   -0.8250    1.4289    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
   -1.2375    0.7145    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
    0.8250    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
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  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  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0049211

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9-

> <INCHI_KEY>
ASVIELUINMCNMW-SZFGQAOXSA-N

> <FORMULA>
C13H12

> <MOLECULAR_WEIGHT>
168.2344

> <EXACT_MASS>
168.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.894294668693732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.022778920666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
63.73190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049211 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)
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PDB for NP0049211 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)
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      -2.310   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   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       3.080   0.000   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   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   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0049211 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)
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SMILES for NP0049211 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)
C\C=C/C#CC#C\C=C/C=C/C=C
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INCHI for NP0049211 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)
InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9-
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View in JSmol
Synonyms
ValueSource
(e,e,e)-1,3,5,11-Tridecatriene-7,9-diyneHMDB
1,3(e),5(e),11(e)-Tridecatetraen-7,9-diyneHMDB
1,3,5,11-Tridecatetraene-7,9-diyneHMDB
1,3,5,11-Tridecatetraene-7,9-diyne isomer # 2HMDB
1,3,5,7-Tridecatetraene-7,9-diyne isomer # 1HMDB
3,6-Bis[trichloromethyl]pyridazineHMDB
5-[p-Chlorobenzylidenamino]-2,4-dichlorobenzoic acidHMDB
Chemical FormulaC13H12
Average Mass168.2344 Da
Monoisotopic Mass168.09390 Da
IUPAC Name(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne
Traditional Name(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne
CAS Registry Number17091-00-8
SMILES
C\C=C/C#CC#C\C=C/C=C/C=C
InChI Identifier
InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9-
InChI KeyASVIELUINMCNMW-SZFGQAOXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carthamus tinctoriusFooDB
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
logP4.53ALOGPS
logP4.02ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.73 m³·mol⁻¹ChemAxon
Polarizability20.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038754  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018168  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752453  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available