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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:32 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031029

Secondary Accession Numbers

HMDB31029

Metabolite Identification

Common Name

Ethyl (E)-2-dodecenoate

Description

Ethyl (E)-2-dodecenoate 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 (E)-2-dodecenoate.

Structure

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

HMDB0031029
     RDKit          3D
Ethyl (E)-2-dodecenoate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.6563    0.6963   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -0.7938   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -1.1687   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.8590   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.2627   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -0.5188    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.7005    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -0.4097    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -1.1707    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.6950    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.2208    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.6121    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    0.0524    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    1.5638    1.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    1.9853    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    2.5652    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    1.1221   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738    1.1758   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    0.8130   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490   -1.0581   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -1.3830   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -2.2189   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -0.5526    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.2218   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.2679   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -2.3728   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.0846   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.7824    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.5736    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.0747    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.7440    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.6025    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.7111    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -1.1396   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -2.2427    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -1.1387   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.7040    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    2.7926    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023    1.1561    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    2.1558   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    2.3382    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475    3.6891    0.6138 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  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
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

  Mrv0541 05061305402D          

 16 15  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    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  1  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>
HMDB0031029

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC\C=C\C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3/b13-12+

> <INCHI_KEY>
GZXNVYMVJSTRNI-OUKQBFOZSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.824314157596252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E)-dodec-2-enoate

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.212166951333334

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.790992610887061

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.29059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E)-dodec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031029
     RDKit          3D
Ethyl (E)-2-dodecenoate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.6563    0.6963   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -0.7938   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -1.1687   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.8590   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.2627   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -0.5188    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.7005    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -0.4097    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -1.1707    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.6950    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.2208    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.6121    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    0.0524    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    1.5638    1.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    1.9853    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    2.5652    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    1.1221   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738    1.1758   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    0.8130   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490   -1.0581   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -1.3830   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -2.2189   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -0.5526    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.2218   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.2679   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -2.3728   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.0846   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.7824    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.5736    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.0747    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.7440    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.6025    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.7111    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -1.1396   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -2.2427    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -1.1387   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.7040    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    2.7926    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023    1.1561    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    2.1558   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    2.3382    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475    3.6891    0.6138 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  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
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.267   8.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.267   7.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.267   4.001   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      18.933   6.311   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    HMDB0031029
HETATM    1  C1  UNL     1      -5.656   0.696  -1.936  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.745  -0.794  -1.669  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.513  -1.169  -0.833  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.255  -0.859  -1.555  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.011  -1.263  -0.745  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.004  -0.519   0.518  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.956  -0.700   1.525  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.462  -0.410   1.286  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.223  -1.171   0.269  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.660  -0.695   0.306  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.105   0.221   1.123  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.535   0.612   1.072  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.291   0.052   0.241  1.00  0.00           O  
HETATM   14  O2  UNL     1       5.061   1.564   1.900  1.00  0.00           O  
HETATM   15  C13 UNL     1       6.406   1.985   1.907  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.857   2.565   0.596  1.00  0.00           C  
HETATM   17  H1  UNL     1      -6.686   1.122  -2.112  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.174   1.176  -1.047  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.014   0.813  -2.849  1.00  0.00           H  
HETATM   20  H4  UNL     1      -6.649  -1.058  -1.074  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.753  -1.383  -2.599  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.571  -2.219  -0.522  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.664  -0.553   0.103  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.202  -1.222  -2.578  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.191   0.268  -1.626  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.088  -2.373  -0.600  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.158  -1.085  -1.420  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.996  -0.782   1.044  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.157   0.574   0.277  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.308  -0.075   2.431  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.032  -1.744   1.976  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.992  -0.603   2.278  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.639   0.711   1.152  1.00  0.00           H  
HETATM   34  H18 UNL     1       0.880  -1.140  -0.762  1.00  0.00           H  
HETATM   35  H19 UNL     1       1.291  -2.243   0.638  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.386  -1.139  -0.393  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.473   0.704   1.842  1.00  0.00           H  
HETATM   38  H22 UNL     1       6.528   2.793   2.672  1.00  0.00           H  
HETATM   39  H23 UNL     1       7.102   1.156   2.153  1.00  0.00           H  
HETATM   40  H24 UNL     1       6.205   2.156  -0.200  1.00  0.00           H  
HETATM   41  H25 UNL     1       7.938   2.338   0.425  1.00  0.00           H  
HETATM   42  H26 UNL     1       6.748   3.689   0.614  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   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   36
CONECT   11   12   37
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   38   39
CONECT   16   40   41   42
END

HMDB0031029
     RDKit          3D
Ethyl (E)-2-dodecenoate
 42 41  0  0  0  0  0  0  0  0999 V2000
   -5.6563    0.6963   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -0.7938   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -1.1687   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.8590   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.2627   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -0.5188    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.7005    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -0.4097    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -1.1707    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.6950    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.2208    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.6121    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    0.0524    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    1.5638    1.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    1.9853    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    2.5652    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    1.1221   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738    1.1758   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    0.8130   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490   -1.0581   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -1.3830   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -2.2189   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -0.5526    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.2218   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.2679   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -2.3728   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.0846   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.7824    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.5736    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.0747    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.7440    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.6025    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.7111    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -1.1396   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -2.2427    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -1.1387   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.7040    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    2.7926    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023    1.1561    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    2.1558   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    2.3382    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475    3.6891    0.6138 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  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
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl (e)-2-dodecenoic acid	Generator

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.355

Monoisotopic Molecular Weight

226.193280076

IUPAC Name

ethyl (2E)-dodec-2-enoate

Traditional Name

ethyl (2E)-dodec-2-enoate

CAS Registry Number

28290-90-6

SMILES

CCCCCCCCC\C=C\C(=O)OCC

InChI Identifier

InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3/b13-12+

InChI Key

GZXNVYMVJSTRNI-OUKQBFOZSA-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031029)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031029)

Source

Endogenous

Endogenous (HMDB: HMDB0031029)

Plant

Plant (HMDB: HMDB0031029)

Animal

Animal (HMDB: HMDB0031029)

Exogenous

Food

Food (HMDB: HMDB0031029)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0031029)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031029)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031029)

Lipid metabolism pathway (HMDB: HMDB0031029)

Cellular process

Cell signaling (HMDB: HMDB0031029)

Biochemical process

Lipid transport (HMDB: HMDB0031029)

Role

Biological role

Energy source (HMDB: HMDB0031029)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031029)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	290.00 to 291.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.57 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.099 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	5.86	ALOGPS
logP	5.21	ChemAxon
logS	-5.3	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	11	ChemAxon
Refractivity	69.29 m³·mol⁻¹	ChemAxon
Polarizability	28.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	161.295	31661259
DarkChem	[M-H]-	159.056	31661259
DeepCCS	[M+H]+	162.27	30932474
DeepCCS	[M-H]-	158.67	30932474
DeepCCS	[M-2H]-	195.891	30932474
DeepCCS	[M+Na]+	171.421	30932474
AllCCS	[M+H]+	161.2	32859911
AllCCS	[M+H-H2O]+	157.7	32859911
AllCCS	[M+NH4]+	164.4	32859911
AllCCS	[M+Na]+	165.3	32859911
AllCCS	[M-H]-	162.8	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	165.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl (E)-2-dodecenoate	CCCCCCCCC\C=C\C(=O)OCC	1949.2	Standard polar	33892256
Ethyl (E)-2-dodecenoate	CCCCCCCCC\C=C\C(=O)OCC	1613.8	Standard non polar	33892256
Ethyl (E)-2-dodecenoate	CCCCCCCCC\C=C\C(=O)OCC	1673.2	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 (E)-2-dodecenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9600000000-aace9f1c8e98992a451f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (E)-2-dodecenoate 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 (E)-2-dodecenoate 10V, Positive-QTOF	splash10-004i-1790000000-e0b7d1c137bececb3134	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 20V, Positive-QTOF	splash10-001a-6910000000-b00e9bfed34437fd37e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 40V, Positive-QTOF	splash10-052f-9200000000-9e251f82661b80057d3f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 10V, Negative-QTOF	splash10-004i-2790000000-fd67f8823a75714a66fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 20V, Negative-QTOF	splash10-004i-5930000000-0b1538cb37026823dfae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 40V, Negative-QTOF	splash10-002e-9700000000-bdb1f49b51e9075dbbbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 10V, Negative-QTOF	splash10-004i-0930000000-ab7e46358c87037fa164	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 20V, Negative-QTOF	splash10-004i-2910000000-1d2655f4b37a7c6b5963	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 40V, Negative-QTOF	splash10-0007-9400000000-bdc4959021d8ea3ad089	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 10V, Positive-QTOF	splash10-0560-9730000000-0e60f9c7d2e6025d38bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 20V, Positive-QTOF	splash10-0a4i-9100000000-0636de139a6d6cc5da61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-dodecenoate 40V, Positive-QTOF	splash10-052f-9000000000-d89d7493fe21b6ffc319	2021-09-22	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

FDB003023

KNApSAcK ID

Not Available

Chemspider ID

9462567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11287580

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1582611

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 (E)-2-dodecenoate (HMDB0031029)

MOL for HMDB0031029 (Ethyl (E)-2-dodecenoate)

3D MOL for HMDB0031029 (Ethyl (E)-2-dodecenoate)

3D SDF for HMDB0031029 (Ethyl (E)-2-dodecenoate)

3D-SDF for HMDB0031029 (Ethyl (E)-2-dodecenoate)

PDB for HMDB0031029 (Ethyl (E)-2-dodecenoate)

3D PDB for HMDB0031029 (Ethyl (E)-2-dodecenoate)

SMILES for HMDB0031029 (Ethyl (E)-2-dodecenoate)

INCHI for HMDB0031029 (Ethyl (E)-2-dodecenoate)

Structure for HMDB0031029 (Ethyl (E)-2-dodecenoate)

3D Structure for HMDB0031029 (Ethyl (E)-2-dodecenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra