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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:02 UTC

Update Date

2023-02-21 17:20:15 UTC

HMDB ID

HMDB0031272

Secondary Accession Numbers

HMDB31272

Metabolite Identification

Common Name

Ethyl (E)-2-nonenoate

Description

Ethyl (E)-2-nonenoate, also known as ethyl (e)-2-nonenoic acid, 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-nonenoate.

Structure

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

HMDB0031272
     RDKit          3D
Ethyl (E)-2-nonenoate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.9605   -0.6425   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.4438    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.9784    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -0.1266    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.4990   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.5665   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -1.1363    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.0615    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -0.4556    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.5167    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.1855   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    0.7445   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.3003   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -1.6500    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714   -0.4833   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -0.6167   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    0.1022    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    1.2954    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    1.3790   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    1.7888    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -0.9261   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -0.5319    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.8904   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    1.2971    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -1.3556   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.0493   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.6514    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.5310    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    1.6068   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    1.1220   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -0.2276    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -1.2976   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.2697   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  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
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HMDB0031272
     RDKit          3D
Ethyl (E)-2-nonenoate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.9605   -0.6425   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.4438    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.9784    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -0.1266    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.4990   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.5665   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -1.1363    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.0615    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -0.4556    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.5167    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.1855   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    0.7445   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.3003   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -1.6500    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714   -0.4833   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -0.6167   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    0.1022    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    1.2954    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    1.3790   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    1.7888    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -0.9261   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -0.5319    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.8904   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    1.2971    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -1.3556   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.0493   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.6514    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.5310    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    1.6068   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    1.1220   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -0.2276    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -1.2976   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.2697   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  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
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  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       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.622   1.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.288   1.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.622  -1.127   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.956  -0.357   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.288  -0.357   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   13                                                       
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   13                                                  
CONECT   12   11                                                            
CONECT   13    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0031272
HETATM    1  C1  UNL     1      -4.960  -0.642  -0.281  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.414   0.444   0.617  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.086   0.978   0.122  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.040  -0.127   0.060  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.759   0.499  -0.441  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.348  -0.566  -0.533  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.577  -1.136   0.796  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.743  -1.061   1.384  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.931  -0.456   0.882  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.959  -0.517   1.666  1.00  0.00           O  
HETATM   11  O2  UNL     1       3.181   0.186  -0.293  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.420   0.745  -0.664  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.523  -0.300  -0.711  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.673  -1.650   0.038  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.571  -0.483  -1.305  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.067  -0.617  -0.344  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.341   0.102   1.671  1.00  0.00           H  
HETATM   18  H5  UNL     1      -5.132   1.295   0.551  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.248   1.379  -0.893  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.771   1.789   0.778  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.320  -0.926  -0.623  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.942  -0.532   1.076  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.930   0.890  -1.460  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.409   1.297   0.254  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.064  -1.356  -1.217  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.196  -0.049  -0.973  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.271  -1.651   1.321  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.796  -1.531   2.393  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.715   1.607  -0.044  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.316   1.122  -1.709  1.00  0.00           H  
HETATM   31  H18 UNL     1       6.169  -0.228   0.185  1.00  0.00           H  
HETATM   32  H19 UNL     1       5.032  -1.298  -0.653  1.00  0.00           H  
HETATM   33  H20 UNL     1       6.091  -0.270  -1.650  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    8   27
CONECT    8    9   28
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   29   30
CONECT   13   31   32   33
END

HMDB0031272
     RDKit          3D
Ethyl (E)-2-nonenoate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.9605   -0.6425   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.4438    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.9784    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -0.1266    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.4990   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.5665   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -1.1363    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.0615    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -0.4556    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.5167    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.1855   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    0.7445   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.3003   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -1.6500    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714   -0.4833   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -0.6167   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    0.1022    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    1.2954    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    1.3790   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    1.7888    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -0.9261   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -0.5319    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.8904   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    1.2971    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -1.3556   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.0493   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.6514    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.5310    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    1.6068   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    1.1220   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -0.2276    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -1.2976   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.2697   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  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
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl (e)-2-nonenoic acid	Generator
Ethyl (2Z)-non-2-enoic acid	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

ethyl (2Z)-non-2-enoate

Traditional Name

ethyl (2Z)-non-2-enoate

CAS Registry Number

38112-59-3

SMILES

CCCCCC\C=C/C(=O)OCC

InChI Identifier

InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h9-10H,3-8H2,1-2H3/b10-9-

InChI Key

ZCSDUGXKKBIICL-KTKRTIGZSA-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: HMDB0031272)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031272)

Source

Endogenous

Endogenous (HMDB: HMDB0031272)

Animal

Animal (HMDB: HMDB0031272)

Exogenous

Food

Food (HMDB: HMDB0031272)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031272)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031272)

Cellular process

Cell signaling (HMDB: HMDB0031272)

Biochemical process

Lipid transport (HMDB: HMDB0031272)

Role

Biological role

Energy storage (HMDB: HMDB0031272)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031272)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	4.43	ALOGPS
logP	3.88	ChemAxon
logS	-3.9	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	8	ChemAxon
Refractivity	55.49 m³·mol⁻¹	ChemAxon
Polarizability	23.02 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]+	146.597	31661259
DarkChem	[M-H]-	146.369	31661259
DeepCCS	[M+H]+	149.264	30932474
DeepCCS	[M-H]-	145.702	30932474
DeepCCS	[M-2H]-	183.404	30932474
DeepCCS	[M+Na]+	158.697	30932474
AllCCS	[M+H]+	147.4	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	151.0	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	149.6	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	153.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl (E)-2-nonenoate	CCCCCC\C=C/C(=O)OCC	1619.4	Standard polar	33892256
Ethyl (E)-2-nonenoate	CCCCCC\C=C/C(=O)OCC	1319.9	Standard non polar	33892256
Ethyl (E)-2-nonenoate	CCCCCC\C=C/C(=O)OCC	1375.7	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 - Ethyl (E)-2-nonenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05r9-9400000000-87f5c20f415c82e31f43	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (E)-2-nonenoate 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-nonenoate 10V, Positive-QTOF	splash10-000i-2900000000-a1d3d3ebcf65cedca7fd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 20V, Positive-QTOF	splash10-000b-9500000000-eba03f93eb02dadb82d8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 40V, Positive-QTOF	splash10-052f-9000000000-bbaeec9068238622f11c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 10V, Negative-QTOF	splash10-001r-1900000000-58f6d2696868554c4e3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 20V, Negative-QTOF	splash10-0019-4900000000-b6d85c36433bc75c671b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 40V, Negative-QTOF	splash10-000m-9500000000-271ba11ec25f8f914605	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 10V, Negative-QTOF	splash10-000i-0900000000-532d4d33509234006074	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 20V, Negative-QTOF	splash10-014r-0900000000-91415bfb2815b172b4c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 40V, Negative-QTOF	splash10-0fr5-9000000000-b8b3d7528f2dc04206d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 10V, Positive-QTOF	splash10-052s-9400000000-816c9804ff36e3da4253	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 20V, Positive-QTOF	splash10-0a4i-9000000000-32498ad627ab1f1fcb57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (E)-2-nonenoate 40V, Positive-QTOF	splash10-05mo-9000000000-15bf555b35d11280ca73	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

FDB003316

KNApSAcK ID

Not Available

Chemspider ID

30776896

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12277543

PDB ID

Not Available

ChEBI ID

172050

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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-nonenoate (HMDB0031272)

MOL for HMDB0031272 (Ethyl (E)-2-nonenoate)

3D MOL for HMDB0031272 (Ethyl (E)-2-nonenoate)

3D SDF for HMDB0031272 (Ethyl (E)-2-nonenoate)

3D-SDF for HMDB0031272 (Ethyl (E)-2-nonenoate)

PDB for HMDB0031272 (Ethyl (E)-2-nonenoate)

3D PDB for HMDB0031272 (Ethyl (E)-2-nonenoate)

SMILES for HMDB0031272 (Ethyl (E)-2-nonenoate)

INCHI for HMDB0031272 (Ethyl (E)-2-nonenoate)

Structure for HMDB0031272 (Ethyl (E)-2-nonenoate)

3D Structure for HMDB0031272 (Ethyl (E)-2-nonenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra