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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:25:13 UTC

Update Date

2023-02-21 17:25:42 UTC

HMDB ID

HMDB0037179

Secondary Accession Numbers

HMDB37179

Metabolite Identification

Common Name

3-Nonanon-1-yl acetate

Description

3-Nonanon-1-yl acetate, also known as 3-oxononyl acetic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on 3-Nonanon-1-yl acetate.

Structure

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

HMDB0037179
     RDKit          3D
3-Nonanon-1-yl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.1955    0.3987    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.7927    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -0.4034   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.5750    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    1.0503   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.0715   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.7095    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.6822    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -0.3298    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -1.2372   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -0.9259    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.2954    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173    0.5476    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.2050   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3183    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    0.5959    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    0.1996    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -1.4785   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -1.3419    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.3103   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    0.0968   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    1.4590    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.1208    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.6617   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.7870    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.5896   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    0.6758   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.6963    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.3484    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.1756   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -2.2971    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    0.0543    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    1.6323    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9975    0.1804   -0.0241 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

HMDB0037179
     RDKit          3D
3-Nonanon-1-yl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.1955    0.3987    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.7927    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -0.4034   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.5750    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    1.0503   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.0715   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.7095    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.6822    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -0.3298    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -1.2372   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -0.9259    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.2954    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173    0.5476    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.2050   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3183    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    0.5959    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    0.1996    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -1.4785   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -1.3419    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.3103   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    0.0968   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    1.4590    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.1208    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.6617   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.7870    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.5896   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    0.6758   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.6963    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.3484    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.1756   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -2.2971    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    0.0543    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    1.6323    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9975    0.1804   -0.0241 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  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     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.365  -6.875   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    9   11                                                       
CONECT    9    8   14                                                       
CONECT   10    2   12   14                                                  
CONECT   11    7    8   13                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0037179
HETATM    1  C1  UNL     1      -5.195   0.399   0.713  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.347  -0.793   0.333  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.181  -0.403  -0.558  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.296   0.575   0.148  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.126   1.050  -0.602  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.118   0.072  -1.062  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.546  -0.709   0.016  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.019  -1.682   0.513  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.895  -0.330   0.533  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.969  -1.237  -0.039  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.253  -0.926   0.406  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.863   0.295   0.185  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.217   0.548   0.687  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.279   1.205  -0.442  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.939   1.318   0.166  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.989   0.596   1.787  1.00  0.00           H  
HETATM   17  H3  UNL     1      -6.282   0.200   0.557  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.982  -1.479  -0.301  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.952  -1.342   1.207  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.706  -1.310  -0.909  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.644   0.097  -1.458  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.921   1.459   0.411  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.017   0.121   1.137  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.427   1.662  -1.491  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.580   1.787   0.060  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.471  -0.590  -1.888  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.703   0.676  -1.558  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.097   0.696   0.167  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.895  -0.348   1.641  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.969  -1.176  -1.144  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.728  -2.297   0.257  1.00  0.00           H  
HETATM   32  H18 UNL     1       6.362   0.054   1.668  1.00  0.00           H  
HETATM   33  H19 UNL     1       6.381   1.632   0.801  1.00  0.00           H  
HETATM   34  H20 UNL     1       6.998   0.180  -0.024  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    8    9
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   32   33   34
END

HMDB0037179
     RDKit          3D
3-Nonanon-1-yl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.1955    0.3987    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.7927    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -0.4034   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.5750    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    1.0503   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.0715   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.7095    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.6822    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -0.3298    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -1.2372   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -0.9259    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.2954    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173    0.5476    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.2050   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3183    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    0.5959    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    0.1996    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -1.4785   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -1.3419    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.3103   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    0.0968   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    1.4590    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.1208    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.6617   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.7870    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.5896   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    0.6758   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.6963    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.3484    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.1756   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -2.2971    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    0.0543    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    1.6323    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9975    0.1804   -0.0241 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Nonanon-1-yl acetic acid	Generator
3-Oxononyl acetic acid	HMDB

Chemical Formula

C₁₁H₂₀O₃

Average Molecular Weight

200.2747

Monoisotopic Molecular Weight

200.141244506

IUPAC Name

3-oxononyl acetate

Traditional Name

3-oxononyl acetate

CAS Registry Number

7779-54-6

SMILES

CCCCCCC(=O)CCOC(C)=O

InChI Identifier

InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3

InChI Key

SIDKXKCKKVBGMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Ketone
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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037179)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037179)

Source

Endogenous

Endogenous (HMDB: HMDB0037179)

Animal

Animal (HMDB: HMDB0037179)

Exogenous

Food

Food (HMDB: HMDB0037179)

Exogenous (HMDB: HMDB0037179)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037179)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037179)

Lipid metabolism pathway (HMDB: HMDB0037179)

Cellular process

Cell signaling (HMDB: HMDB0037179)

Biochemical process

Lipid transport (HMDB: HMDB0037179)

Role

Biological role

Energy source (HMDB: HMDB0037179)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037179)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037179)

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	0.28 g/L	ALOGPS
logP	2.44	ALOGPS
logP	2.45	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	18.56	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	54.78 m³·mol⁻¹	ChemAxon
Polarizability	23.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	149.454	31661259
DarkChem	[M-H]-	147.525	31661259
DeepCCS	[M+H]+	152.967	30932474
DeepCCS	[M-H]-	149.019	30932474
DeepCCS	[M-2H]-	186.817	30932474
DeepCCS	[M+Na]+	162.238	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.6	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	153.0	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.4 minutes	32390414
Predicted by Siyang on May 30, 2022	14.8724 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2290.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	428.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	238.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	612.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	664.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	72.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1376.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	446.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1406.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	365.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	318.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	25.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Nonanon-1-yl acetate	CCCCCCC(=O)CCOC(C)=O	2113.9	Standard polar	33892256
3-Nonanon-1-yl acetate	CCCCCCC(=O)CCOC(C)=O	1401.2	Standard non polar	33892256
3-Nonanon-1-yl acetate	CCCCCCC(=O)CCOC(C)=O	1465.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Nonanon-1-yl acetate,1TMS,isomer #1	CCCCCCC(=CCOC(C)=O)O[Si](C)(C)C	1601.6	Semi standard non polar	33892256
3-Nonanon-1-yl acetate,1TMS,isomer #1	CCCCCCC(=CCOC(C)=O)O[Si](C)(C)C	1617.1	Standard non polar	33892256
3-Nonanon-1-yl acetate,1TMS,isomer #2	CCCCCC=C(CCOC(C)=O)O[Si](C)(C)C	1603.5	Semi standard non polar	33892256
3-Nonanon-1-yl acetate,1TMS,isomer #2	CCCCCC=C(CCOC(C)=O)O[Si](C)(C)C	1607.4	Standard non polar	33892256
3-Nonanon-1-yl acetate,1TBDMS,isomer #1	CCCCCCC(=CCOC(C)=O)O[Si](C)(C)C(C)(C)C	1826.9	Semi standard non polar	33892256
3-Nonanon-1-yl acetate,1TBDMS,isomer #1	CCCCCCC(=CCOC(C)=O)O[Si](C)(C)C(C)(C)C	1810.3	Standard non polar	33892256
3-Nonanon-1-yl acetate,1TBDMS,isomer #2	CCCCCC=C(CCOC(C)=O)O[Si](C)(C)C(C)(C)C	1823.8	Semi standard non polar	33892256
3-Nonanon-1-yl acetate,1TBDMS,isomer #2	CCCCCC=C(CCOC(C)=O)O[Si](C)(C)C(C)(C)C	1802.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Nonanon-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9600000000-0dad4f9d995c67d374eb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Nonanon-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Nonanon-1-yl acetate 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 - 3-Nonanon-1-yl acetate 10V, Positive-QTOF	splash10-0udi-3890000000-cb1efc1b083085c1f7f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 20V, Positive-QTOF	splash10-006x-9710000000-2c3b31da7eef407bec1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 40V, Positive-QTOF	splash10-052f-9000000000-d5e79225c55a5d1a8dc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 10V, Negative-QTOF	splash10-0002-4900000000-40cbb91156b5efd64e16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 20V, Negative-QTOF	splash10-0a4i-9400000000-7b4dc65b0accd9d7c324	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 40V, Negative-QTOF	splash10-0a4l-9100000000-29b2a018fbd3105a1405	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 10V, Positive-QTOF	splash10-03kj-9610000000-b7237eb9360764e09639	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 20V, Positive-QTOF	splash10-059f-9100000000-947bca566871b5dab790	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 40V, Positive-QTOF	splash10-0006-9000000000-7457c86dee5fbe48bf06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 10V, Negative-QTOF	splash10-0a4i-9300000000-7a28c7364fc407d63644	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 20V, Negative-QTOF	splash10-0a4i-9100000000-301c30582736afbb90ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-f2cd10e9eeefd8166d2f	2021-09-25	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

Cytoplasm
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

FDB016177

KNApSAcK ID

Not Available

Chemspider ID

23346472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12678469

PDB ID

Not Available

ChEBI ID

Not Available

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 3-Nonanon-1-yl acetate (HMDB0037179)

MOL for HMDB0037179 (3-Nonanon-1-yl acetate)

3D MOL for HMDB0037179 (3-Nonanon-1-yl acetate)

3D SDF for HMDB0037179 (3-Nonanon-1-yl acetate)

3D-SDF for HMDB0037179 (3-Nonanon-1-yl acetate)

PDB for HMDB0037179 (3-Nonanon-1-yl acetate)

3D PDB for HMDB0037179 (3-Nonanon-1-yl acetate)

SMILES for HMDB0037179 (3-Nonanon-1-yl acetate)

INCHI for HMDB0037179 (3-Nonanon-1-yl acetate)

Structure for HMDB0037179 (3-Nonanon-1-yl acetate)

3D Structure for HMDB0037179 (3-Nonanon-1-yl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra