Showing NP-Card for 1-Tridecene-3,5,7,9,11-pentayne (NP0048230)

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Record Information
Version2.0
Created at2022-03-17 20:53:11 UTC
Updated at2022-03-17 20:53:11 UTC
NP-MRD IDNP0048230
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Tridecene-3,5,7,9,11-pentayne
Description1-Tridecene-3,5,7,9,11-pentayne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. Thus, 1-tridecene-3,5,7,9,11-pentayne is considered to be a hydrocarbon lipid molecule. 1-Tridecene-3,5,7,9,11-pentayne is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-Tridecene-3,5,7,9,11-pentayne is found, on average, in the highest concentration within safflowers. 1-Tridecene-3,5,7,9,11-pentayne has also been detected, but not quantified in, several different foods, such as burdocks, fats and oils, herbs and spices, and tea. 1-Tridecene-3,5,7,9,11-pentayne is found in Acritopappus heterolepis, Agrianthus pungens, Blumea lacera, Buphthalmum salicifolium, Centaurea benedicta, Centaurea dealbata, Centaurea nervosa, Chrysanthemoides incana, Cirsium helenioides, Cirsium japonicum, Conocliniopsis prasiifolia, Coreopsis nuecensis, Dimerostemma asperatum, Dimorphotheca tragus, Doronicum hungaricum, Libanothamnus spectabilis, Geigeria brevifolia, Gnaphalium declinatum, Gymnanthemum myrianthum, Haplocarpha lyrata, Helianthella uniflora, Helichrysum chionosphaerum, Iva annua, Lepidaploa chalybaea, Liabum floribundum, Lychnophora crispa, Lychnophora salicifolia, Madia sativa, Morithamnus crassus, Paralychnophora bicolor, Perymenium jelskii, Piptolepis ericoides, Planaltoa lychnophoroides, Plecostachys serpyllifolia, Pleiotaxis rugosa, Polymnia canadensis, Proteopsis argentea, Pterocaulon rugosum, Radlkoferotoma cistifolium, Ricinus communis, Rudbeckia hirta, Smallanthus fruticosus, Smallanthus uvedalia, Vernonia arborea, Symphyopappus reticulatus, Triticum aestivum, Trixis inula, Wunderlichia mirabilis, Xanthium canadense, Xanthium strumarium, Zinnia elegans and Zinnia peruviana. This could make 1-tridecene-3,5,7,9,11-pentayne a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048230 (1-Tridecene-3,5,7,9,11-pentayne)

  Mrv0541 05061308252D          

 13 12  0  0  0  0            999 V2000
   -4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
    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
    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  3  0  0  0  0
  7  5  3  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  3  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 NP0048230 (1-Tridecene-3,5,7,9,11-pentayne)

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3D SDF for NP0048230 (1-Tridecene-3,5,7,9,11-pentayne)
  Mrv0541 05061308252D          

 13 12  0  0  0  0            999 V2000
   -4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
    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
    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  3  0  0  0  0
  7  5  3  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  3  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>
NP0048230

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3

> <INCHI_KEY>
KKBHBCOJHHCOCL-UHFFFAOYSA-N

> <FORMULA>
C13H6

> <MOLECULAR_WEIGHT>
162.1867

> <EXACT_MASS>
162.046950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.33444284059668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tridec-1-en-3,5,7,9,11-pentayne

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.8626638846666665

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.466300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridec-1-en-3,5,7,9,11-pentayne

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048230 (1-Tridecene-3,5,7,9,11-pentayne)
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PDB for NP0048230 (1-Tridecene-3,5,7,9,11-pentayne)
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      -8.470   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.160   0.000   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      -4.620   0.000   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      -3.080   0.000   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 NP0048230 (1-Tridecene-3,5,7,9,11-pentayne)
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SMILES for NP0048230 (1-Tridecene-3,5,7,9,11-pentayne)
CC#CC#CC#CC#CC#CC=C
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INCHI for NP0048230 (1-Tridecene-3,5,7,9,11-pentayne)
InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
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Synonyms
ValueSource
Tridec-1-ene-3,5,7,9,11-pentayneKegg
1-Tridecen-3,5,7,9,11-pentayneHMDB
1-Tridecene-3,5,7,9,11-pentyneHMDB
Chemical FormulaC13H6
Average Mass162.1867 Da
Monoisotopic Mass162.04695 Da
IUPAC Nametridec-1-en-3,5,7,9,11-pentayne
Traditional Nametridec-1-en-3,5,7,9,11-pentayne
CAS Registry Number81900-91-6
SMILES
CC#CC#CC#CC#CC#CC=C
InChI Identifier
InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
InChI KeyKKBHBCOJHHCOCL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
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 Descriptors
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
logP4.54ALOGPS
logP3.86ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.47 m³·mol⁻¹ChemAxon
Polarizability20.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035400  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014075  
KNApSAcK IDC00001298  
Chemspider ID390227  
KEGG Compound IDC08464  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441552  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available