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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:36 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031041

Secondary Accession Numbers

HMDB31041

Metabolite Identification

Common Name

(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne

Description

(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne, also known as triazolopyrimidine-based compound, DSM121, belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. Based on a literature review very few articles have been published on (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne.

Structure

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

HMDB0031041
     RDKit          3D
(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne
 39 38  0  0  0  0  0  0  0  0999 V2000
    7.2750   -0.7450   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645   -0.9589    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -0.5517    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    0.0908   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.5273    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    1.1611   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    1.6406   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.4982   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.1554   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.9948   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -0.4261   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929    0.0580    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534    0.6470    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203    1.1682    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762    1.8078    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    1.1273    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154   -0.3396    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309   -0.2628   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   -1.0475   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -1.4455    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -1.4006    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.1676    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.5985   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209    1.0074   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.3103    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.3238    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    2.0361   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.4158   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    2.4314    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    2.1017   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -0.0449    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.7254   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -1.7427   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -1.4281    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4957    2.8707    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776    1.5892    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6233   -0.5594   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3839   -0.8008    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -0.7412    0.9417 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  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
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END


  Mrv0541 05061305412D          

 17 16  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.3789    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
    7.4763    5.9664    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
    7.4763    5.1414    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
    7.4763    4.3164    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
    7.4763    3.4914    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
    7.4763    2.6664    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
    7.4763    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
  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  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  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031041

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3/b6-4-,17-15+

> <INCHI_KEY>
OJWVHJFAQCYGMT-LPMQCFACSA-N

> <FORMULA>
C17H22

> <MOLECULAR_WEIGHT>
226.3566

> <EXACT_MASS>
226.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.036785891013892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,15Z)-heptadeca-1,8,15-trien-11,13-diyne

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
6.162975237333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.0193

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,15Z)-heptadeca-1,8,15-trien-11,13-diyne

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031041
     RDKit          3D
(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne
 39 38  0  0  0  0  0  0  0  0999 V2000
    7.2750   -0.7450   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645   -0.9589    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -0.5517    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    0.0908   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.5273    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    1.1611   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    1.6406   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.4982   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.1554   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.9948   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -0.4261   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929    0.0580    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534    0.6470    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203    1.1682    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762    1.8078    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    1.1273    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154   -0.3396    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309   -0.2628   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   -1.0475   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -1.4455    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -1.4006    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.1676    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.5985   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209    1.0074   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.3103    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.3238    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    2.0361   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.4158   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    2.4314    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    2.1017   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -0.0449    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.7254   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -1.7427   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -1.4281    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4957    2.8707    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776    1.5892    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6233   -0.5594   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3839   -0.8008    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -0.7412    0.9417 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  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
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.623  11.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.289  11.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.956  11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.956   9.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   8.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.956   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.622   2.667   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    HMDB0031041
HETATM    1  C1  UNL     1       7.275  -0.745  -0.677  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.864  -0.959   0.552  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.505  -0.552   1.014  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.796   0.091  -0.135  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.390   0.527   0.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.757   1.161  -0.929  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.351   1.641  -0.640  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.483   0.498  -0.214  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.601   0.155  -0.885  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.471  -0.995  -0.452  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.808  -0.426  -0.195  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.893   0.058   0.019  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.153   0.647   0.273  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.220   1.168   0.485  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.476   1.808   0.729  1.00  0.00           C  
HETATM   16  C16 UNL     1      -8.603   1.127   0.756  1.00  0.00           C  
HETATM   17  C17 UNL     1      -8.515  -0.340   0.522  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.631  -0.263  -1.393  1.00  0.00           H  
HETATM   19  H2  UNL     1       8.258  -1.048  -0.985  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.488  -1.445   1.310  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.909  -1.401   1.386  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.592   0.168   1.851  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.662  -0.599  -0.979  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.321   1.007  -0.482  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.472   1.310   1.083  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.828  -0.324   0.687  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.368   2.036  -1.202  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.764   0.416  -1.727  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.385   2.431   0.133  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.970   2.102  -1.575  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.777  -0.045   0.676  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.854   0.725  -1.766  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.504  -1.743  -1.261  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.095  -1.428   0.488  1.00  0.00           H  
HETATM   35  H18 UNL     1      -7.496   2.871   0.894  1.00  0.00           H  
HETATM   36  H19 UNL     1      -9.578   1.589   0.940  1.00  0.00           H  
HETATM   37  H20 UNL     1      -8.623  -0.559  -0.563  1.00  0.00           H  
HETATM   38  H21 UNL     1      -9.384  -0.801   1.029  1.00  0.00           H  
HETATM   39  H22 UNL     1      -7.572  -0.741   0.942  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   29   30
CONECT    8    9    9   31
CONECT    9   10   32
CONECT   10   11   33   34
CONECT   11   12   12   12
CONECT   12   13
CONECT   13   14   14   14
CONECT   14   15
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   37   38   39
END

HMDB0031041
     RDKit          3D
(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne
 39 38  0  0  0  0  0  0  0  0999 V2000
    7.2750   -0.7450   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645   -0.9589    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -0.5517    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    0.0908   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.5273    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    1.1611   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    1.6406   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.4982   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.1554   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.9948   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -0.4261   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929    0.0580    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534    0.6470    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203    1.1682    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762    1.8078    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    1.1273    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154   -0.3396    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309   -0.2628   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   -1.0475   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -1.4455    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -1.4006    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.1676    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.5985   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209    1.0074   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.3103    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.3238    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    2.0361   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.4158   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    2.4314    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    2.1017   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -0.0449    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.7254   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -1.7427   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -1.4281    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4957    2.8707    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776    1.5892    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6233   -0.5594   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3839   -0.8008    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -0.7412    0.9417 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  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
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Triazolopyrimidine-based compound, DSM121	HMDB

Chemical Formula

C₁₇H₂₂

Average Molecular Weight

226.3566

Monoisotopic Molecular Weight

226.172150704

IUPAC Name

(8E,15Z)-heptadeca-1,8,15-trien-11,13-diyne

Traditional Name

(8E,15Z)-heptadeca-1,8,15-trien-11,13-diyne

CAS Registry Number

28834-02-8

SMILES

C\C=C/C#CC#CC\C=C\CCCCCC=C

InChI Identifier

InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3/b6-4-,17-15+

InChI Key

OJWVHJFAQCYGMT-LPMQCFACSA-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

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	6.29	ALOGPS
logP	6.16	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.02 m³·mol⁻¹	ChemAxon
Polarizability	30.04 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]+	164.175	31661259
DarkChem	[M-H]-	163.386	31661259
DeepCCS	[M+H]+	155.687	30932474
DeepCCS	[M-H]-	153.329	30932474
DeepCCS	[M-2H]-	187.534	30932474
DeepCCS	[M+Na]+	162.409	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.4	32859911
AllCCS	[M+NH4]+	163.5	32859911
AllCCS	[M+Na]+	164.4	32859911
AllCCS	[M-H]-	158.2	32859911
AllCCS	[M+Na-2H]-	159.1	32859911
AllCCS	[M+HCOO]-	160.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne	C\C=C/C#CC#CC\C=C\CCCCCC=C	2607.0	Standard polar	33892256
(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne	C\C=C/C#CC#CC\C=C\CCCCCC=C	1910.9	Standard non polar	33892256
(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne	C\C=C/C#CC#CC\C=C\CCCCCC=C	1889.7	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 - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne GC-MS (Non-derivatized) - 70eV, Positive	splash10-05nf-5900000000-0dc224b10bb5585ee93a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 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 - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 10V, Positive-QTOF	splash10-004i-0190000000-16fee79dc4a2cb258c4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 20V, Positive-QTOF	splash10-06vi-5950000000-29bfabfa1056f36b2fc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 40V, Positive-QTOF	splash10-0k96-9500000000-b6fcca4d3792241bf6ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 10V, Negative-QTOF	splash10-004i-0090000000-31bc321c2ebb275f3937	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 20V, Negative-QTOF	splash10-004i-0290000000-2adf1d88b8ab1b92be67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 40V, Negative-QTOF	splash10-0f79-4910000000-a29e8f876ad8c0709536	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 10V, Positive-QTOF	splash10-004i-7790000000-21810ab81171f07d18cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 20V, Positive-QTOF	splash10-009i-9300000000-5fab75cf182e0448a316	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 40V, Positive-QTOF	splash10-004r-9200000000-38a6903fc6bd084d3c94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 10V, Negative-QTOF	splash10-004i-0090000000-1f4b5e9f4041e76305f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 20V, Negative-QTOF	splash10-004i-0490000000-290fa9f6750bd7ce0911	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne 40V, Negative-QTOF	splash10-0292-5910000000-f742f511cfb768168ff6	2021-09-22	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

FDB003035

KNApSAcK ID

Not Available

Chemspider ID

30776874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751122

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne (HMDB0031041)

MOL for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

3D MOL for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

3D SDF for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

3D-SDF for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

PDB for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

3D PDB for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

SMILES for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

INCHI for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

Structure for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

3D Structure for HMDB0031041 ((8E,15E)-1,8,15-Heptadecatriene-11,13-diyne)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra