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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:30 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061833

Secondary Accession Numbers

HMDB61833

Metabolite Identification

Common Name

(E)-7-Tetradecene

Description

(E)-7-Tetradecene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds (E)-7-Tetradecene is possibly neutral.

Structure

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

HMDB0061833
     RDKit          3D
(E)-7-Tetradecene
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.8803   -0.5344    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    0.8970    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167    0.9624    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    0.0799   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    0.1238    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.7047   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.5589    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.0551   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.0704    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7627   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.7180   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.6940   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    0.6878    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -0.1883   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9941   -0.5689    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087   -1.0411    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -1.0421   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1237    1.5329    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351    1.2650   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    2.0070    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.5708    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226    0.3578   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.9684   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.1855    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.1835    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.2803   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.7688   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.8639    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.2455   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    1.1490    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.2578    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.3627   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -1.8009   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -1.2991   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -1.2095    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.3779    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    1.0554   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    1.7333    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    0.3661    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -1.2535   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -0.0144   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    0.0754   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
M  END


  Mrv0541 10081412322D          

 16 15  0  0  0  0            999 V2000
    8.1908   -6.3789    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   -5.5539    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   -5.1414    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   -4.3164    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
    6.7618   -3.9039    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
    6.7618   -3.0789    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
    6.0474   -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
    5.3329   -3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  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  1  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  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061833

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/b14-13+

> <INCHI_KEY>
UBDIXSAEHLOROW-BUHFOSPRSA-N

> <FORMULA>
C14H28

> <MOLECULAR_WEIGHT>
196.3721

> <EXACT_MASS>
196.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.14169178746896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E)-tetradec-7-ene

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
6.325765556

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.33279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-tetradec-7-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061833
     RDKit          3D
(E)-7-Tetradecene
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.8803   -0.5344    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    0.8970    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167    0.9624    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    0.0799   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    0.1238    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.7047   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.5589    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.0551   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.0704    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7627   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.7180   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.6940   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    0.6878    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -0.1883   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9941   -0.5689    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087   -1.0411    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -1.0421   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1237    1.5329    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351    1.2650   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    2.0070    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.5708    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226    0.3578   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.9684   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.1855    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.1835    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.2803   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.7688   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.8639    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.2455   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    1.1490    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.2578    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.3627   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -1.8009   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -1.2991   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -1.2095    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.3779    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    1.0554   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    1.7333    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    0.3661    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -1.2535   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -0.0144   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    0.0754   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      15.289 -11.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.289 -10.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.956  -9.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.956  -8.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622  -7.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.288  -4.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       9.955  -5.747   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      12.622  -2.667   0.000  0.00  0.00           H+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   14   15                                                  
CONECT   14   12   13   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0061833
HETATM    1  C1  UNL     1      -6.880  -0.534   0.289  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.442   0.897   0.249  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.017   0.962   0.780  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.183   0.080  -0.153  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.776   0.124   0.344  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.829  -0.705  -0.481  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.470  -0.559   0.138  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.560  -0.055  -0.551  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.893   0.070   0.108  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.864  -0.763  -0.693  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.259  -0.718  -0.124  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.766   0.694  -0.116  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.182   0.688   0.469  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.052  -0.188  -0.404  1.00  0.00           C  
HETATM   15  H1  UNL     1      -7.994  -0.569   0.335  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.409  -1.041   1.160  1.00  0.00           H  
HETATM   17  H3  UNL     1      -6.507  -1.042  -0.634  1.00  0.00           H  
HETATM   18  H4  UNL     1      -7.124   1.533   0.849  1.00  0.00           H  
HETATM   19  H5  UNL     1      -6.435   1.265  -0.791  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.707   2.007   0.761  1.00  0.00           H  
HETATM   21  H7  UNL     1      -5.038   0.571   1.797  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.323   0.358  -1.197  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.568  -0.968  -0.004  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.426   1.186   0.288  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.754  -0.184   1.392  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.784  -0.280  -1.496  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.075  -1.769  -0.494  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.300  -0.864   1.167  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.386   0.246  -1.571  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.155   1.149   0.097  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.826  -0.258   1.146  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.905  -0.363  -1.724  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.481  -1.801  -0.702  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.911  -1.299  -0.809  1.00  0.00           H  
HETATM   35  H21 UNL     1       4.322  -1.209   0.861  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.148   1.378   0.486  1.00  0.00           H  
HETATM   37  H23 UNL     1       4.808   1.055  -1.162  1.00  0.00           H  
HETATM   38  H24 UNL     1       6.573   1.733   0.409  1.00  0.00           H  
HETATM   39  H25 UNL     1       6.183   0.366   1.512  1.00  0.00           H  
HETATM   40  H26 UNL     1       6.879  -1.254  -0.185  1.00  0.00           H  
HETATM   41  H27 UNL     1       6.753  -0.014  -1.476  1.00  0.00           H  
HETATM   42  H28 UNL     1       8.133   0.075  -0.280  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    8   28
CONECT    8    9   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   40   41   42
END

HMDB0061833
     RDKit          3D
(E)-7-Tetradecene
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.8803   -0.5344    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    0.8970    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167    0.9624    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    0.0799   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    0.1238    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.7047   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.5589    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.0551   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.0704    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7627   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.7180   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.6940   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    0.6878    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -0.1883   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9941   -0.5689    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087   -1.0411    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -1.0421   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1237    1.5329    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351    1.2650   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    2.0070    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.5708    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226    0.3578   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.9684   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.1855    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.1835    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.2803   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.7688   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.8639    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.2455   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    1.1490    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.2578    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.3627   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -1.8009   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -1.2991   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -1.2095    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.3779    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    1.0554   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    1.7333    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    0.3661    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -1.2535   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -0.0144   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    0.0754   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
e-7-Tetradecene	HMDB

Chemical Formula

C₁₄H₂₈

Average Molecular Weight

196.3721

Monoisotopic Molecular Weight

196.219100896

IUPAC Name

(7E)-tetradec-7-ene

Traditional Name

(7E)-tetradec-7-ene

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(\[H])CCCCCC

InChI Identifier

InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/b14-13+

InChI Key

UBDIXSAEHLOROW-BUHFOSPRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

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	8.6e-05 g/L	ALOGPS
logP	6.94	ALOGPS
logP	6.33	ChemAxon
logS	-6.4	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	67.33 m³·mol⁻¹	ChemAxon
Polarizability	28.14 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]+	152.382	31661259
DarkChem	[M-H]-	153.602	31661259
DeepCCS	[M+H]+	157.736	30932474
DeepCCS	[M-H]-	155.376	30932474
DeepCCS	[M-2H]-	189.229	30932474
DeepCCS	[M+Na]+	163.88	30932474
AllCCS	[M+H]+	157.4	32859911
AllCCS	[M+H-H2O]+	153.7	32859911
AllCCS	[M+NH4]+	160.8	32859911
AllCCS	[M+Na]+	161.7	32859911
AllCCS	[M-H]-	160.2	32859911
AllCCS	[M+Na-2H]-	161.8	32859911
AllCCS	[M+HCOO]-	163.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-7-Tetradecene	[H]\C(CCCCCC)=C(\[H])CCCCCC	1539.2	Standard polar	33892256
(E)-7-Tetradecene	[H]\C(CCCCCC)=C(\[H])CCCCCC	1386.1	Standard non polar	33892256
(E)-7-Tetradecene	[H]\C(CCCCCC)=C(\[H])CCCCCC	1409.3	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 - (E)-7-Tetradecene GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9500000000-30abcaece5ce13fc0417	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-7-Tetradecene 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 - (E)-7-Tetradecene 10V, Positive-QTOF	splash10-0002-0900000000-a7af9084c30ef0ac4049	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 20V, Positive-QTOF	splash10-0002-5900000000-9ff81b77053ddff6c7b9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 40V, Positive-QTOF	splash10-052f-9000000000-6be5380088d22f50ee8f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 10V, Negative-QTOF	splash10-0002-0900000000-3702a8ba865f36fe8822	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 20V, Negative-QTOF	splash10-0002-0900000000-60b686482ea438b53076	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 40V, Negative-QTOF	splash10-0002-6900000000-b6a54af8ed8c1f12cf6e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 10V, Negative-QTOF	splash10-0002-0900000000-a144c2e247ea7109ab95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 20V, Negative-QTOF	splash10-0002-0900000000-1efe6a62d961ac112ee5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 40V, Negative-QTOF	splash10-00tg-5900000000-def101a3a0f9902736f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 10V, Positive-QTOF	splash10-052b-9400000000-48bf56b4b22f0f61f123	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 20V, Positive-QTOF	splash10-0a4i-9000000000-4ac5682e214ae8153591	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-Tetradecene 40V, Positive-QTOF	splash10-0a4l-9000000000-57c5f092b15a9d16c78f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364651

PDB ID

Not Available

ChEBI ID

88616

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

Aschmann SM, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with E-7-tetradecene, 2-methyl-1-tridecene and the C(7)-C(14) 1-alkenes at 295 +/- 1 K. Phys Chem Chem Phys. 2008 Jul 28;10(28):4159-64. doi: 10.1039/b803527j. Epub 2008 Jun 2. [PubMed:18612520 ]
Dini F, Capuano R, Strand T, Ek AC, Lindgren M, Paolesse R, Di Natale C, Lundstrom I: Volatile emissions from compressed tissue. PLoS One. 2013 Jul 9;8(7):e69271. doi: 10.1371/journal.pone.0069271. Print 2013. [PubMed:23874929 ]
Han SJ, Rathinaraj P, Park SY, Kim YK, Lee JH, Kang IK, Moon JS, Winiarz JG: Specific intracellular uptake of herceptin-conjugated CdSe/ZnS quantum dots into breast cancer cells. Biomed Res Int. 2014;2014:954307. doi: 10.1155/2014/954307. Epub 2014 Jan 9. [PubMed:24511553 ]

Showing metabocard for (E)-7-Tetradecene (HMDB0061833)

MOL for HMDB0061833 ((E)-7-Tetradecene)

3D MOL for HMDB0061833 ((E)-7-Tetradecene)

3D SDF for HMDB0061833 ((E)-7-Tetradecene)

3D-SDF for HMDB0061833 ((E)-7-Tetradecene)

PDB for HMDB0061833 ((E)-7-Tetradecene)

3D PDB for HMDB0061833 ((E)-7-Tetradecene)

SMILES for HMDB0061833 ((E)-7-Tetradecene)

INCHI for HMDB0061833 ((E)-7-Tetradecene)

Structure for HMDB0061833 ((E)-7-Tetradecene)

3D Structure for HMDB0061833 ((E)-7-Tetradecene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra