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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:58 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031260

Secondary Accession Numbers

HMDB31260

Metabolite Identification

Common Name

(all-E)-1,7,9-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. These are hydrocarbons containing an alkene and an alkyne group (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne is found, on average, in the highest concentration within mugworts (Artemisia vulgaris). This could make (all-e)-1,7,9-heptadecatriene-11,13,15-triyne a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031260
     RDKit          3D
(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne
 35 34  0  0  0  0  0  0  0  0999 V2000
   -7.2864   -1.0032    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7848    0.0790    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    0.2340   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057    0.3629   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.5346   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.6611   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -0.5364   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.5472   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -0.4262   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -0.4380    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -0.3226    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -0.2328    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.1293    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -0.0482    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978    0.0390    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059    0.1012    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    0.1634    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054   -1.7766    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3531   -1.1488    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271    0.8662   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    1.1731    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -0.5911    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    1.2600   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   -0.5110   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.4770   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    0.6823   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -0.8700    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.5497   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -0.4356   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.6475    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.3240   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.5431    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4076   -0.2522    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338   -0.5090    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160    1.2030    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

  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>
HMDB0031260

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0031260
     RDKit          3D
(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne
 35 34  0  0  0  0  0  0  0  0999 V2000
   -7.2864   -1.0032    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7848    0.0790    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    0.2340   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057    0.3629   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.5346   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.6611   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -0.5364   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.5472   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -0.4262   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -0.4380    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -0.3226    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -0.2328    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.1293    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -0.0482    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978    0.0390    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059    0.1012    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    0.1634    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054   -1.7766    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3531   -1.1488    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271    0.8662   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    1.1731    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -0.5911    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    1.2600   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   -0.5110   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.4770   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    0.6823   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -0.8700    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.5497   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -0.4356   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.6475    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.3240   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.5431    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4076   -0.2522    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338   -0.5090    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160    1.2030    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

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

COMPND    HMDB0031260
HETATM    1  C1  UNL     1      -7.286  -1.003   0.710  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.785   0.079   0.140  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.295   0.234  -0.004  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.906   0.363  -1.451  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.421   0.535  -1.579  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.707  -0.661  -1.012  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.238  -0.536  -1.136  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.483  -0.547  -0.063  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.965  -0.426  -0.158  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.717  -0.438   0.926  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.146  -0.323   0.895  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.353  -0.233   0.889  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.776  -0.129   0.905  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.979  -0.048   0.939  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.398   0.039   1.000  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.606   0.101   1.070  1.00  0.00           C  
HETATM   17  C17 UNL     1      11.077   0.163   1.177  1.00  0.00           C  
HETATM   18  H1  UNL     1      -6.605  -1.777   1.070  1.00  0.00           H  
HETATM   19  H2  UNL     1      -8.353  -1.149   0.830  1.00  0.00           H  
HETATM   20  H3  UNL     1      -7.427   0.866  -0.229  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.977   1.173   0.508  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.817  -0.591   0.522  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.462   1.260  -1.838  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.276  -0.511  -2.053  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.145   1.477  -1.038  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.125   0.682  -2.655  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.937  -0.870   0.047  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.047  -1.550  -1.619  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.767  -0.436  -2.099  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.949  -0.647   0.897  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.450  -0.324  -1.124  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.183  -0.543   1.878  1.00  0.00           H  
HETATM   33  H16 UNL     1      11.408  -0.252   2.173  1.00  0.00           H  
HETATM   34  H17 UNL     1      11.534  -0.509   0.422  1.00  0.00           H  
HETATM   35  H18 UNL     1      11.416   1.203   1.058  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    8   29
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   12   12
CONECT   12   13
CONECT   13   14   14   14
CONECT   14   15
CONECT   15   16   16   16
CONECT   16   17
CONECT   17   33   34   35
END

HMDB0031260
     RDKit          3D
(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne
 35 34  0  0  0  0  0  0  0  0999 V2000
   -7.2864   -1.0032    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7848    0.0790    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    0.2340   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057    0.3629   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.5346   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.6611   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -0.5364   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.5472   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -0.4262   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -0.4380    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -0.3226    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -0.2328    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.1293    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -0.0482    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978    0.0390    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059    0.1012    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    0.1634    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6054   -1.7766    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3531   -1.1488    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271    0.8662   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    1.1731    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -0.5911    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    1.2600   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   -0.5110   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.4770   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    0.6823   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -0.8700    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.5497   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -0.4356   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.6475    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.3240   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.5431    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4076   -0.2522    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338   -0.5090    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160    1.2030    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈

Average Molecular Weight

222.3248

Monoisotopic Molecular Weight

222.140850576

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 Number

41688-30-6

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Enynes

Direct Parent

Enynes

Alternative Parents

Substituents

Enyne
Unsaturated aliphatic hydrocarbon
Olefin
Acyclic olefin
Acyclic acetylene
Acetylene
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0031260)

Food

Herb and spice

Herb

Mugwort (FooDB: FOOD00020)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	17.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0094 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	5.79	ALOGPS
logP	5.75	ChemAxon
logS	-4.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.38 m³·mol⁻¹	ChemAxon
Polarizability	29.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	165.654	31661259
DarkChem	[M-H]-	163.07	31661259
DeepCCS	[M+H]+	146.254	30932474
DeepCCS	[M-H]-	143.858	30932474
DeepCCS	[M-2H]-	178.073	30932474
DeepCCS	[M+Na]+	152.814	30932474
AllCCS	[M+H]+	155.8	32859911
AllCCS	[M+H-H2O]+	152.0	32859911
AllCCS	[M+NH4]+	159.4	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	150.9	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne	CC#CC#CC#C\C=C\C=C\CCCCC=C	2868.2	Standard polar	33892256
(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne	CC#CC#CC#C\C=C\C=C\CCCCC=C	2045.4	Standard non polar	33892256
(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne	CC#CC#CC#C\C=C\C=C\CCCCC=C	2086.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-6900000000-74f575cb41c50a02d95c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 10V, Positive-QTOF	splash10-00di-0190000000-fbb9176acfaac35993a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 20V, Positive-QTOF	splash10-00di-8960000000-a5d8ecdb5b9606b3d7dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 40V, Positive-QTOF	splash10-0zfu-9400000000-2ac83dacfe655aecba32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 10V, Negative-QTOF	splash10-00di-0090000000-17c6ecf2851233b1e0e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 20V, Negative-QTOF	splash10-00di-0090000000-d81b4fdb4ffc30b749c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 40V, Negative-QTOF	splash10-0kmi-6930000000-1281d0bc0874abda82f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 10V, Positive-QTOF	splash10-00di-2390000000-d2d75d57814228c7e1c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 20V, Positive-QTOF	splash10-03mi-9700000000-9e96b691a80818848428	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 40V, Positive-QTOF	splash10-024r-7900000000-b848de0ca4c088b29f32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 10V, Negative-QTOF	splash10-00di-0090000000-53c067dcbc12f8ced22f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 20V, Negative-QTOF	splash10-00di-0190000000-fdf377438408500a56f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 40V, Negative-QTOF	splash10-0409-1900000000-a73e7adcc52cc0a808a4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021733

KNApSAcK ID

Not Available

Chemspider ID

20120034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14409592

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825501

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne (HMDB0031260)

MOL for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

3D MOL for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

3D SDF for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

3D-SDF for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

PDB for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

3D PDB for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

SMILES for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

INCHI for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

Structure for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

3D Structure for HMDB0031260 ((all-E)-1,7,9-Heptadecatriene-11,13,15-triyne)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra