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Showing NP-Card for 3E,11E-Trideca-1,3,11-triene-5,7,9-triyne (NP0046511)

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Record Information
Version2.0
Created at2022-03-17 20:04:27 UTC
Updated at2022-03-17 20:04:27 UTC
NP-MRD IDNP0046511
Secondary Accession NumbersNone
Natural Product Identification
Common Name3E,11E-Trideca-1,3,11-triene-5,7,9-triyne
Description 3E,11E-Trideca-1,3,11-triene-5,7,9-triyne is found in Carthamus lanatus, Centaurea macrocephala, Centaurea montana, Dahlia sherffii and Dahlia tubulata.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046511 (3E,11E-Trideca-1,3,11-triene-5,7,9-triyne)


  Mrv0541 02241212562D          

 13 12  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
    3.3000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4290    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  2  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
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3D MOL for NP0046511 (3E,11E-Trideca-1,3,11-triene-5,7,9-triyne)

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3D SDF for NP0046511 (3E,11E-Trideca-1,3,11-triene-5,7,9-triyne)

  Mrv0541 02241212562D          

 13 12  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
    3.3000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4290    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  2  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046511

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+

> <INCHI_KEY>
KAGUESUDHDXNCN-YDFGWWAZSA-N

> <FORMULA>
C13H10

> <MOLECULAR_WEIGHT>
166.2185

> <EXACT_MASS>
166.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.333838419270126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.9694072420000004

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
61.97670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046511 (3E,11E-Trideca-1,3,11-triene-5,7,9-triyne)
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PDB for NP0046511 (3E,11E-Trideca-1,3,11-triene-5,7,9-triyne)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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  C   UNK     0       6.160  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
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   13                                                       
CONECT   11    1   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0046511 (3E,11E-Trideca-1,3,11-triene-5,7,9-triyne)
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SMILES for NP0046511 (3E,11E-Trideca-1,3,11-triene-5,7,9-triyne)
C\C=C\C#CC#CC#C\C=C\C=C
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INCHI for NP0046511 (3E,11E-Trideca-1,3,11-triene-5,7,9-triyne)
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+
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SynonymsNot Available
Chemical FormulaC13H10
Average Mass166.2185 Da
Monoisotopic Mass166.07825 Da
IUPAC Name(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne
Traditional Name(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne
CAS Registry NumberNot Available
SMILES
C\C=C\C#CC#CC#C\C=C\C=C
InChI Identifier
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+
InChI KeyKAGUESUDHDXNCN-YDFGWWAZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carthamus lanatusLOTUS Database
Carthamus tinctoriusFooDB
Centaurea macrocephalaLOTUS Database
Centaurea montanaLOTUS Database
Dahlia sherffiiLOTUS Database
Dahlia tubulataLOTUS 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
logP4.45ALOGPS
logP3.97ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.98 m³·mol⁻¹ChemAxon
Polarizability21.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004752  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5322028  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available