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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

2023-02-21 17:19:50 UTC

HMDB ID

HMDB0031014

Secondary Accession Numbers

HMDB31014

Metabolite Identification

Common Name

Methyl (2E,6Z)-dodecadienoate

Description

Methyl (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 Methyl (2E,6Z)-dodecadienoate.

Structure

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

HMDB0031014
     RDKit          3D
Methyl (2E,6Z)-dodecadienoate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -5.7284   -0.1418    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.8890   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.3516   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.4884    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.0603    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.6813    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.1415    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    1.2902   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.9090    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.2349   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.6231    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.0381   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -0.0741   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -0.6646    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.3267   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    0.7631    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4584    0.2023   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114   -0.8077    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   -0.8131   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -1.9679   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.7434   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.9167   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    0.0488    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -1.5447    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -0.2310    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    1.1307    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -1.7821    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -0.7998   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    1.3941   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.8953    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    1.8792    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    2.9526   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    1.2378   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    0.6211    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -0.5843   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -1.5639   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -2.1777    0.3445 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
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 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
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv0541 05061305392D          

 15 14  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
    6.2388    3.8230    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
    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
    4.8099    2.9980    0.0000 O   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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031014

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-,12-11+

> <INCHI_KEY>
IYSZVOVZPVKXIJ-OFALOCIGSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.28673787516481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.493437339999999

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7840201696516305

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.6586

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031014
     RDKit          3D
Methyl (2E,6Z)-dodecadienoate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -5.7284   -0.1418    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.8890   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.3516   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.4884    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.0603    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.6813    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.1415    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    1.2902   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.9090    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.2349   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.6231    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.0381   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -0.0741   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -0.6646    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.3267   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    0.7631    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4584    0.2023   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114   -0.8077    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   -0.8131   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -1.9679   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.7434   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.9167   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    0.0488    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -1.5447    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -0.2310    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    1.1307    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -1.7821    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -0.7998   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    1.3941   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.8953    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    1.8792    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    2.9526   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    1.2378   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    0.6211    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -0.5843   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -1.5639   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -2.1777    0.3445 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
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 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
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  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      11.646   7.136   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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.312   3.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.312   4.826   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.978   5.596   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.646   5.596   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   15                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   15                                                  
CONECT   14   13                                                            
CONECT   15    2   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0031014
HETATM    1  C1  UNL     1      -5.728  -0.142   0.001  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.614  -0.889  -0.666  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.266  -0.352  -0.240  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.095  -0.488   1.267  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.727   0.060   1.679  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.652  -0.681   1.009  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.233  -0.141   0.193  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.257   1.290  -0.157  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.581   1.909   0.264  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.723   1.235  -0.422  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.685   0.623   0.226  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.804  -0.038  -0.429  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.938  -0.074  -1.679  1.00  0.00           O  
HETATM   14  O2  UNL     1       5.783  -0.665   0.328  1.00  0.00           O  
HETATM   15  C13 UNL     1       6.900  -1.327  -0.256  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.307   0.763   0.480  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.458   0.202  -0.761  1.00  0.00           H  
HETATM   18  H3  UNL     1      -6.211  -0.808   0.749  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.659  -0.813  -1.771  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.674  -1.968  -0.426  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.245   0.743  -0.463  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.491  -0.917  -0.788  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.900   0.049   1.774  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.111  -1.545   1.569  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.661  -0.231   2.778  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.671   1.131   1.575  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.548  -1.782   1.182  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.014  -0.800  -0.265  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.250   1.394  -1.292  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.519   1.895   0.282  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.737   1.879   1.342  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.565   2.953  -0.130  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.783   1.238  -1.512  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.624   0.621   1.306  1.00  0.00           H  
HETATM   35  H20 UNL     1       7.750  -0.584  -0.282  1.00  0.00           H  
HETATM   36  H21 UNL     1       6.682  -1.564  -1.313  1.00  0.00           H  
HETATM   37  H22 UNL     1       7.232  -2.178   0.345  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   35   36   37
END

HMDB0031014
     RDKit          3D
Methyl (2E,6Z)-dodecadienoate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -5.7284   -0.1418    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.8890   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.3516   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.4884    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.0603    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.6813    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.1415    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    1.2902   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.9090    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.2349   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.6231    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.0381   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -0.0741   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -0.6646    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.3267   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    0.7631    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4584    0.2023   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114   -0.8077    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   -0.8131   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -1.9679   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.7434   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.9167   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    0.0488    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -1.5447    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -0.2310    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    1.1307    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -1.7821    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -0.7998   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    1.3941   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.8953    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    1.8792    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    2.9526   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    1.2378   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    0.6211    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -0.5843   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -1.5639   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -2.1777    0.3445 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
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 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
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

IUPAC Name

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

Traditional Name

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

CAS Registry Number

28369-22-4

SMILES

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

InChI Identifier

InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-,12-11+

InChI Key

IYSZVOVZPVKXIJ-OFALOCIGSA-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
Methyl 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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031014)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031014)

Source

Endogenous

Endogenous (HMDB: HMDB0031014)

Plant

Plant (HMDB: HMDB0031014)

Animal

Animal (HMDB: HMDB0031014)

Exogenous

Food

Food (HMDB: HMDB0031014)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031014)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031014)

Lipid metabolism pathway (HMDB: HMDB0031014)

Cellular process

Cell signaling (HMDB: HMDB0031014)

Biochemical process

Lipid transport (HMDB: HMDB0031014)

Role

Biological role

Energy source (HMDB: HMDB0031014)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031014)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	285.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.77 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.990 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	5.02	ALOGPS
logP	4.49	ChemAxon
logS	-4.8	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	9	ChemAxon
Refractivity	65.66 m³·mol⁻¹	ChemAxon
Polarizability	25.29 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]+	155.757	31661259
DarkChem	[M-H]-	155.362	31661259
DeepCCS	[M+H]+	150.557	30932474
DeepCCS	[M-H]-	146.895	30932474
DeepCCS	[M-2H]-	184.551	30932474
DeepCCS	[M+Na]+	160.216	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.6	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.7	32859911
AllCCS	[M-H]-	156.5	32859911
AllCCS	[M+Na-2H]-	157.7	32859911
AllCCS	[M+HCOO]-	159.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (2E,6Z)-dodecadienoate	CCCCC\C=C/CC\C=C\C(=O)OC	1981.0	Standard polar	33892256
Methyl (2E,6Z)-dodecadienoate	CCCCC\C=C/CC\C=C\C(=O)OC	1503.3	Standard non polar	33892256
Methyl (2E,6Z)-dodecadienoate	CCCCC\C=C/CC\C=C\C(=O)OC	1610.7	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 - Methyl (2E,6Z)-dodecadienoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-9600000000-e35c197231f1d59a4ef6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (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 - Methyl (2E,6Z)-dodecadienoate 10V, Positive-QTOF	splash10-03fr-1950000000-baf43fac0113b538f2e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 20V, Positive-QTOF	splash10-000i-6910000000-53a73f1281aed42f1a5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 40V, Positive-QTOF	splash10-052f-9100000000-90b6d84bd5956984c2a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 10V, Negative-QTOF	splash10-0a4i-0490000000-1e243f9be9cfd2dba74e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 20V, Negative-QTOF	splash10-0a6r-2970000000-f60a5df2f5987f594fe8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 40V, Negative-QTOF	splash10-054o-9700000000-ed96618de290e5dcb7db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 10V, Positive-QTOF	splash10-00pi-9400000000-5a41365f211d511a3bc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 20V, Positive-QTOF	splash10-014i-9000000000-0f69ad2551e38f6e2e32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 40V, Positive-QTOF	splash10-014l-9000000000-9a890857b7e6dd80bd59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 10V, Negative-QTOF	splash10-056r-0960000000-6e95c1d2e3b38f5102b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 20V, Negative-QTOF	splash10-0a4i-3970000000-e8e4165993bdc85e7655	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,6Z)-dodecadienoate 40V, Negative-QTOF	splash10-066u-9300000000-b2d5a3c22b51ee40ee54	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

FDB003006

KNApSAcK ID

Not Available

Chemspider ID

4942693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438202

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1626161

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 Methyl (2E,6Z)-dodecadienoate (HMDB0031014)

MOL for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

3D MOL for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

3D SDF for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

3D-SDF for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

PDB for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

3D PDB for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

SMILES for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

INCHI for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

Structure for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

3D Structure for HMDB0031014 (Methyl (2E,6Z)-dodecadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra