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Showing metabocard for 1-Tridecene-3,5,7,9,11-pentayne (HMDB0035400)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:22:48 UTC
Update Date2022-03-07 02:54:29 UTC
HMDB IDHMDB0035400
Secondary Accession Numbers
  • HMDB35400
Metabolite 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. 1-Tridecene-3,5,7,9,11-pentayne is found, on average, in the highest concentration within safflowers (Carthamus tinctorius). 1-Tridecene-3,5,7,9,11-pentayne has also been detected, but not quantified in, several different foods, such as herbal tea, herbs and spices, black tea, red tea, and fats and oils. This could make 1-tridecene-3,5,7,9,11-pentayne a potential biomarker for the consumption of these foods. 1-Tridecene-3,5,7,9,11-pentayne is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 1-Tridecene-3,5,7,9,11-pentayne.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035400 (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
Download

3D MOL for HMDB0035400 (1-Tridecene-3,5,7,9,11-pentayne)

HMDB0035400
     RDKit          3D
1-Tridecene-3,5,7,9,11-pentayne
 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2544    1.8541    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    0.9492   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    0.6715   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    0.4329   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.1576   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -0.0569   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -0.2862   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.4609   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -0.6459   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -0.7896   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465   -0.9368   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482   -1.0449   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160   -1.1555   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    2.0803    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942    2.3976    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011    0.4207   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837   -1.9807   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9437   -1.3806    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2128   -0.2262   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
 13 17  1  0
 13 18  1  0
 13 19  1  0
M  END
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3D SDF for HMDB0035400 (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>
HMDB0035400

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0035400 (1-Tridecene-3,5,7,9,11-pentayne)

HMDB0035400
     RDKit          3D
1-Tridecene-3,5,7,9,11-pentayne
 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2544    1.8541    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    0.9492   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    0.6715   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    0.4329   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.1576   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -0.0569   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -0.2862   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.4609   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -0.6459   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -0.7896   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465   -0.9368   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482   -1.0449   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160   -1.1555   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    2.0803    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942    2.3976    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011    0.4207   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837   -1.9807   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9437   -1.3806    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2128   -0.2262   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
 13 17  1  0
 13 18  1  0
 13 19  1  0
M  END
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PDB for HMDB0035400 (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 HMDB0035400 (1-Tridecene-3,5,7,9,11-pentayne)

COMPND    HMDB0035400
HETATM    1  C1  UNL     1       7.254   1.854   0.342  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.738   0.949  -0.471  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.346   0.672  -0.481  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.164   0.433  -0.470  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.765   0.158  -0.433  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.577  -0.057  -0.392  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.177  -0.286  -0.336  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.020  -0.461  -0.291  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.428  -0.646  -0.236  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.627  -0.790  -0.186  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.047  -0.937  -0.123  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.248  -1.045  -0.068  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.716  -1.156  -0.001  1.00  0.00           C  
HETATM   14  H1  UNL     1       8.311   2.080   0.365  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.594   2.398   1.018  1.00  0.00           H  
HETATM   16  H3  UNL     1       7.401   0.421  -1.134  1.00  0.00           H  
HETATM   17  H4  UNL     1      -8.084  -1.981  -0.631  1.00  0.00           H  
HETATM   18  H5  UNL     1      -7.944  -1.381   1.073  1.00  0.00           H  
HETATM   19  H6  UNL     1      -8.213  -0.226  -0.337  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   10
CONECT   10   11
CONECT   11   12   12   12
CONECT   12   13
CONECT   13   17   18   19
END
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SMILES for HMDB0035400 (1-Tridecene-3,5,7,9,11-pentayne)

CC#CC#CC#CC#CC#CC=C
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INCHI for HMDB0035400 (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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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Tridecen-3,5,7,9,11-pentayneChEBI
1-Tridecene-3,5,7,9,11-pentyneChEBI
Tridec-1-ene-3,5,7,9,11-pentayneKegg
Chemical FormulaC13H6
Average Molecular Weight162.1867
Monoisotopic Molecular Weight162.046950192
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
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
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.78 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 ID9699
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1849621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .