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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:26 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031015

Secondary Accession Numbers

HMDB31015

Metabolite Identification

Common Name

Ethyl (2E,6Z)-dodecadienoate

Description

Ethyl (2E,6Z)-dodecadienoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl (2E,6Z)-dodecadienoate.

Structure

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

HMDB0031015
     RDKit          3D
Ethyl (2E,6Z)-dodecadienoate
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.7586    2.1542   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    0.7514   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    0.6471    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.6877    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.0374   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -2.3382   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -2.5182   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -1.3978   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.4382    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.3495    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -0.6257    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    0.3857    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    1.6145    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297    0.0560    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    1.0027   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628    1.8660   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    2.8213   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    2.4848    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    2.1733   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.0542   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.5687   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    1.4325    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    0.8338    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.4792    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -0.6443    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -1.1661   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -0.1936   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -3.2624   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -3.5540   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -0.4004   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -1.6050   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.4289    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.2489    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    0.6699    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -1.6708    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    1.6765    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7588    0.5263    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034    2.1906   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644    1.3388   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    2.7980   -1.0356 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv0541 05061305392D          

 16 15  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.9980    0.0000 O   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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  4  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031015

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/CC\C=C\C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h8-9,12-13H,3-7,10-11H2,1-2H3/b9-8-,13-12+

> <INCHI_KEY>
AASSLPGKTZCKLS-YILALFFRSA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.3392

> <EXACT_MASS>
224.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.283835478742084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E,6Z)-dodeca-2,6-dienoate

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.850245294666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.791069128610327

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.40719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,6Z)-dodeca-2,6-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031015
     RDKit          3D
Ethyl (2E,6Z)-dodecadienoate
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.7586    2.1542   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    0.7514   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    0.6471    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.6877    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.0374   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -2.3382   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -2.5182   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -1.3978   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.4382    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.3495    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -0.6257    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    0.3857    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    1.6145    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297    0.0560    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    1.0027   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628    1.8660   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    2.8213   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    2.4848    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    2.1733   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.0542   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.5687   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    1.4325    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    0.8338    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.4792    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -0.6443    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -1.1661   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -0.1936   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -3.2624   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -3.5540   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -0.4004   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -1.6050   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.4289    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.2489    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    0.6699    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -1.6708    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    1.6765    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7588    0.5263    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034    2.1906   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644    1.3388   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    2.7980   -1.0356 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.312   7.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.978   7.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.978   2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.312   3.286   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.312   4.826   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.646   5.596   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.978   5.596   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   16                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16    4   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0031015
HETATM    1  C1  UNL     1       5.759   2.154  -0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.182   0.751  -0.183  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.151   0.647   0.899  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.490  -0.688   0.973  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.772  -1.037  -0.323  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.118  -2.338  -0.274  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.831  -2.518  -0.423  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.098  -1.398  -0.659  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.097  -1.438   0.517  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.094  -0.350   0.395  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.364  -0.626   0.303  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.407   0.386   0.180  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.101   1.614   0.158  1.00  0.00           O  
HETATM   14  O2  UNL     1      -5.730   0.056   0.085  1.00  0.00           O  
HETATM   15  C13 UNL     1      -6.774   1.003  -0.035  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.663   1.866  -1.248  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.098   2.821  -0.745  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.725   2.485   0.928  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.812   2.173  -0.474  1.00  0.00           H  
HETATM   20  H4  UNL     1       6.028   0.054  -0.051  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.703   0.569  -1.169  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.391   1.432   0.713  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.656   0.834   1.864  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.206  -1.479   1.240  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.728  -0.644   1.782  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.634  -1.166  -1.068  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.212  -0.194  -0.713  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.716  -3.262  -0.101  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.406  -3.554  -0.372  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.310  -0.400  -0.645  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.653  -1.605  -1.609  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.546  -2.429   0.572  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.474  -1.249   1.418  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.766   0.670   0.383  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.664  -1.671   0.318  1.00  0.00           H  
HETATM   36  H20 UNL     1      -6.676   1.677   0.866  1.00  0.00           H  
HETATM   37  H21 UNL     1      -7.759   0.526   0.033  1.00  0.00           H  
HETATM   38  H22 UNL     1      -7.703   2.191  -1.521  1.00  0.00           H  
HETATM   39  H23 UNL     1      -6.264   1.339  -2.142  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.095   2.798  -1.036  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7    7   28
CONECT    7    8   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   11   34
CONECT   11   12   35
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   36   37
CONECT   16   38   39   40
END

HMDB0031015
     RDKit          3D
Ethyl (2E,6Z)-dodecadienoate
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.7586    2.1542   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    0.7514   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    0.6471    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.6877    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.0374   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -2.3382   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -2.5182   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -1.3978   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.4382    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.3495    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -0.6257    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    0.3857    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    1.6145    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297    0.0560    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    1.0027   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628    1.8660   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    2.8213   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    2.4848    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    2.1733   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.0542   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.5687   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    1.4325    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    0.8338    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.4792    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -0.6443    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -1.1661   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -0.1936   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -3.2624   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -3.5540   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -0.4004   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -1.6050   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.4289    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.2489    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    0.6699    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -1.6708    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    1.6765    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7588    0.5263    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034    2.1906   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644    1.3388   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    2.7980   -1.0356 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl (2E,6Z)-dodecadienoic acid	Generator
Ethyl (2E,6Z)-dodeca-2,6-dienoate	HMDB

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Weight

224.3392

Monoisotopic Molecular Weight

224.177630012

IUPAC Name

ethyl (2E,6Z)-dodeca-2,6-dienoate

Traditional Name

ethyl (2E,6Z)-dodeca-2,6-dienoate

CAS Registry Number

28380-08-7

SMILES

CCCCC\C=C/CC\C=C\C(=O)OCC

InChI Identifier

InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h8-9,12-13H,3-7,10-11H2,1-2H3/b9-8-,13-12+

InChI Key

AASSLPGKTZCKLS-YILALFFRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031015)
Cell membrane (HMDB: HMDB0031015)

Biofluid or Excreta

Urine (HMDB: HMDB0031015)

Cellular substructure

Extracellular (HMDB: HMDB0031015)
Membrane (HMDB: HMDB0031015)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031015)

Source

Endogenous

Endogenous (HMDB: HMDB0031015)

Plant

Plant (HMDB: HMDB0031015)

Animal

Animal (HMDB: HMDB0031015)

Exogenous

Food

Food (HMDB: HMDB0031015)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031015)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031015)

Cellular process

Cell signaling (HMDB: HMDB0031015)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031015)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031015)

Nutrient

Nutrient (HMDB: HMDB0031015)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031015)

Emulsifier (HMDB: HMDB0031015)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	303.14 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.89 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.337 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	5.28	ALOGPS
logP	4.85	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	70.41 m³·mol⁻¹	ChemAxon
Polarizability	27.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	159.689	31661259
DarkChem	[M-H]-	160.141	31661259
DeepCCS	[M+H]+	160.566	30932474
DeepCCS	[M-H]-	157.418	30932474
DeepCCS	[M-2H]-	193.073	30932474
DeepCCS	[M+Na]+	169.176	30932474
AllCCS	[M+H]+	159.3	32859911
AllCCS	[M+H-H2O]+	155.8	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.5	32859911
AllCCS	[M-H]-	161.1	32859911
AllCCS	[M+Na-2H]-	162.3	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl (2E,6Z)-dodecadienoate	CCCCC\C=C/CC\C=C\C(=O)OCC	2023.9	Standard polar	33892256
Ethyl (2E,6Z)-dodecadienoate	CCCCC\C=C/CC\C=C\C(=O)OCC	1569.7	Standard non polar	33892256
Ethyl (2E,6Z)-dodecadienoate	CCCCC\C=C/CC\C=C\C(=O)OCC	1665.0	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 - Ethyl (2E,6Z)-dodecadienoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0rtd-7900000000-32c1f3f0ea252b42f153	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 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 - Ethyl (2E,6Z)-dodecadienoate 10V, Positive-QTOF	splash10-004i-2790000000-b8d83b82c87b3d7c0f51	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 20V, Positive-QTOF	splash10-002r-7910000000-18be1e3629e35f6f7d96	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 40V, Positive-QTOF	splash10-052f-9100000000-e7e77d8b5f4cb1054785	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 10V, Negative-QTOF	splash10-00fr-2790000000-71e44b9c0c44633f3b65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 20V, Negative-QTOF	splash10-00ba-5930000000-3ae7bb77345c94555b95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 40V, Negative-QTOF	splash10-002b-9700000000-90257e36da97b67cf752	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 10V, Positive-QTOF	splash10-0059-9610000000-56f7727db3cf02df0ded	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 20V, Positive-QTOF	splash10-0aor-9100000000-d10524c67da020095bef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 40V, Positive-QTOF	splash10-067l-9000000000-cfdfa6968ecfcda24ba3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 10V, Negative-QTOF	splash10-004i-0930000000-493ba07daf4593c744cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 20V, Negative-QTOF	splash10-004i-1910000000-014c34e6d1e5ddb43b40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (2E,6Z)-dodecadienoate 40V, Negative-QTOF	splash10-00kg-9400000000-dcfcc54bf88e49d72029	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB003007

KNApSAcK ID

Not Available

Chemspider ID

4942697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438206

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1626181

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl (2E,6Z)-dodecadienoate (HMDB0031015)

MOL for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

3D MOL for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

3D SDF for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

3D-SDF for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

PDB for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

3D PDB for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

SMILES for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

INCHI for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

Structure for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

3D Structure for HMDB0031015 (Ethyl (2E,6Z)-dodecadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra