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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:05:38 UTC

Update Date

2023-02-21 17:27:01 UTC

HMDB ID

HMDB0039590

Secondary Accession Numbers

HMDB39590

Metabolite Identification

Common Name

(2E,4E)-2,4-Dodecadienal

Description

(2E,4E)-2,4-Dodecadienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms (2E,4E)-2,4-Dodecadienal is a citrus, fatty, and grapefruit tasting compound (2E,4E)-2,4-Dodecadienal has been detected, but not quantified in, several different foods, such as fats and oils, herbs and spices, milk and milk products, potatos (Solanum tuberosum), and pulses. This could make (2E,4E)-2,4-dodecadienal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2E,4E)-2,4-Dodecadienal.

Structure

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

HMDB0039590
     RDKit          3D
(2E,4E)-2,4-Dodecadienal
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.8064   -0.2009    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.2756    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -0.7572    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.1604   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.2975   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -0.3759   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    0.9939   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    1.0066   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.0359   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.0767    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -0.9617    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.8942    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -1.9387    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -1.0877    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854   -0.1732    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    0.7160    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.9036    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775    0.7545    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.7895    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.7011    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.2112   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    0.1502   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -1.3539   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.3306   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.7997   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -1.0681   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.3114    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    1.7520   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    1.9535    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.9763   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.0259    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -1.9036    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    0.0127    1.7303 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
M  END

HMDB0039590
     RDKit          3D
(2E,4E)-2,4-Dodecadienal
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.8064   -0.2009    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.2756    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -0.7572    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.1604   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.2975   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -0.3759   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    0.9939   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    1.0066   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.0359   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.0767    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -0.9617    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.8942    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -1.9387    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -1.0877    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854   -0.1732    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    0.7160    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.9036    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775    0.7545    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.7895    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.7011    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.2112   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    0.1502   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -1.3539   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.3306   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.7997   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -1.0681   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.3114    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    1.7520   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    1.9535    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.9763   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.0259    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -1.9036    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    0.0127    1.7303 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.007  -0.384   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.673   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.338  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.003   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.669  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.669  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.003   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.338  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.673   0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.007  -0.384   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0039590
HETATM    1  C1  UNL     1      -4.806  -0.201   0.651  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.454  -0.276   1.285  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.384  -0.757   0.320  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.259   0.160  -0.866  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.209  -0.297  -1.842  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.172  -0.376  -1.233  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.557   0.994  -0.734  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.904   1.007  -0.121  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.689  -0.036  -0.011  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.003   0.077   0.611  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.805  -0.962   0.730  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.120  -0.894   1.342  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.806  -1.939   1.406  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.023  -1.088   0.009  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.585  -0.173   1.431  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.914   0.716   0.012  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.480  -0.904   2.187  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.178   0.755   1.621  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.558  -1.789   0.020  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.411  -0.701   0.880  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.102   1.211  -0.544  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.237   0.150  -1.408  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.479  -1.354  -2.110  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.175   0.331  -2.748  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.907  -0.800  -1.933  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.135  -1.068  -0.370  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.155   1.311   0.055  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.492   1.752  -1.543  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.257   1.953   0.264  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.324  -0.976  -0.399  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.332   1.026   0.985  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.405  -1.904   0.325  1.00  0.00           H  
HETATM   33  H20 UNL     1       6.503   0.013   1.730  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13   13   33
END

HMDB0039590
     RDKit          3D
(2E,4E)-2,4-Dodecadienal
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.8064   -0.2009    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.2756    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -0.7572    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.1604   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.2975   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -0.3759   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    0.9939   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    1.0066   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.0359   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.0767    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -0.9617    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.8942    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -1.9387    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -1.0877    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854   -0.1732    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    0.7160    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.9036    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775    0.7545    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.7895    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.7011    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.2112   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    0.1502   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -1.3539   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.3306   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.7997   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -1.0681   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.3114    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    1.7520   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    1.9535    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.9763   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.0259    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -1.9036    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    0.0127    1.7303 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4E)-Dodeca-2,4-dienal	HMDB
(e,e)-2,4-Dodecadien-1-al	HMDB
(e,e)-2,4-Dodecadienal	HMDB
(trans,trans)-2,4-Dodecadienal	HMDB
2,4-Dodecadien-1-al	HMDB
2,4-Dodecadienal	HMDB
FEMA 3670	HMDB
trans,trans-2,4-Dodecadienal	HMDB

Chemical Formula

C₁₂H₂₀O

Average Molecular Weight

180.2866

Monoisotopic Molecular Weight

180.151415262

IUPAC Name

(2E,4E)-dodeca-2,4-dienal

Traditional Name

(2E,4E)-dodeca-2,4-dienal

CAS Registry Number

21662-16-8

SMILES

CCCCCCC\C=C\C=C\C=O

InChI Identifier

InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+

InChI Key

QKTZBZWNADPFOL-BNFZFUHLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039590)

Source

Endogenous

Endogenous (HMDB: HMDB0039590)

Plant

Plant (HMDB: HMDB0039590)

Exogenous

Food

Food (HMDB: HMDB0039590)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039590)

Role

Biological role

Energy storage (HMDB: HMDB0039590)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039590)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	130.00 °C. @ 6.00 mm Hg	The Good Scents Company Information System
Water Solubility	11.33 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.438 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	5.04	ALOGPS
logP	3.96	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	59.96 m³·mol⁻¹	ChemAxon
Polarizability	23.38 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]+	149.613	31661259
DarkChem	[M-H]-	146.534	31661259
DeepCCS	[M+H]+	151.052	30932474
DeepCCS	[M-H]-	147.246	30932474
DeepCCS	[M-2H]-	185.148	30932474
DeepCCS	[M+Na]+	160.444	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	142.1	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	153.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E,4E)-2,4-Dodecadienal	CCCCCCC\C=C\C=C\C=O	1998.9	Standard polar	33892256
(2E,4E)-2,4-Dodecadienal	CCCCCCC\C=C\C=C\C=O	1467.4	Standard non polar	33892256
(2E,4E)-2,4-Dodecadienal	CCCCCCC\C=C\C=C\C=O	1521.3	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 - (2E,4E)-2,4-Dodecadienal GC-MS (Non-derivatized) - 70eV, Positive	splash10-054p-9200000000-5cab6bbf345cfc3af9b0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E)-2,4-Dodecadienal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001l-9000000000-d3d959b551e7589d9c94	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 10V, Positive-QTOF	splash10-001i-1900000000-eac9ab158e5b5b46ad23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 20V, Positive-QTOF	splash10-01q9-7900000000-3bd3e91a4dd95b03850b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 40V, Positive-QTOF	splash10-052f-9000000000-ec4fd35996806ced9ffa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 10V, Negative-QTOF	splash10-004i-0900000000-e3bd8f8d544fc4377244	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 20V, Negative-QTOF	splash10-004i-1900000000-1725b0340f68dcddf66b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 40V, Negative-QTOF	splash10-0006-9600000000-bf8344f9e199001a5f21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 10V, Negative-QTOF	splash10-004i-0900000000-3429e61ee2923ea1133d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 20V, Negative-QTOF	splash10-004i-1900000000-757b575ff214f6119190	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 40V, Negative-QTOF	splash10-014l-9300000000-33e9365c0a6dc64f48ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 10V, Positive-QTOF	splash10-017m-9100000000-7c78384904b202c3c731	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 20V, Positive-QTOF	splash10-066u-9000000000-9c3ba8cfa29c7deb8431	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 40V, Positive-QTOF	splash10-017l-9000000000-0ff0cdb363086bb1ea63	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]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

FDB019215

KNApSAcK ID

Not Available

Chemspider ID

4519024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5367530

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1021321

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 (2E,4E)-2,4-Dodecadienal (HMDB0039590)

MOL for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

3D MOL for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

3D SDF for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

3D-SDF for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

PDB for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

3D PDB for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

SMILES for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

INCHI for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

Structure for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

3D Structure for HMDB0039590 ((2E,4E)-2,4-Dodecadienal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra