MiMeDB: Showing metabocard for Isobutyl heptanoate (MMDBc0027822)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:29:09 UTC

Update Date

2024-04-30 19:35:38 UTC

Metabolite ID

MMDBc0027822

Metabolite Identification

Common Name

Isobutyl heptanoate

Description

Isobutyl enanthate 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 Isobutyl enanthate.

Structure

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

HMDB0034458
     RDKit          3D
Isobutyl enanthate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.6914    1.0032    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.3604   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.8074    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -1.4350    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.4311    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.0878   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0310   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    1.1307    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.3114   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.7089   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    0.1036   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -1.0640    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    1.2226   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.1431    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    1.6758   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286    1.5836    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.1552   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.0858   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.5057    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -1.5671    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.3098    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.7170   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.0960    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.4368   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.3685   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.9587    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.5655   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    1.0858    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.2235   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.2518    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.9182    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -1.9973   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    1.8881   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    1.8467    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    0.8249   -0.7512 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
 11 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
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HMDB0034458
     RDKit          3D
Isobutyl enanthate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.6914    1.0032    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.3604   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.8074    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -1.4350    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.4311    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.0878   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0310   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    1.1307    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.3114   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.7089   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    0.1036   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -1.0640    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    1.2226   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.1431    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    1.6758   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286    1.5836    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.1552   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.0858   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.5057    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -1.5671    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.3098    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.7170   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.0960    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.4368   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.3685   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.9587    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.5655   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    1.0858    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.2235   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.2518    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.9182    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -1.9973   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    1.8881   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    1.8467    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    0.8249   -0.7512 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
 11 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
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.599   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   13                                                       
CONECT   10    2    3    9                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0034458
HETATM    1  C1  UNL     1      -5.691   1.003   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.371   0.360  -0.156  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.015  -0.807   0.697  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.727  -1.435   0.242  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.618  -0.431   0.327  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.306  -1.088  -0.130  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.764  -0.031  -0.021  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.505   1.131   0.382  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.077  -0.311  -0.364  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.045   0.709  -0.246  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.369   0.104  -0.691  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.747  -1.064   0.164  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.394   1.223  -0.616  1.00  0.00           C  
HETATM   14  H1  UNL     1      -6.388   0.143   0.460  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.068   1.676  -0.505  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.529   1.584   1.224  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.593   1.155  -0.045  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.452   0.086  -1.207  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.902  -0.506   1.773  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.832  -1.567   0.660  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.441  -2.310   0.857  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.815  -1.717  -0.847  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.446  -0.096   1.365  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.748   0.437  -0.367  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.468  -1.368  -1.184  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.082  -1.959   0.490  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.754   1.566  -0.874  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.146   1.086   0.785  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.335  -0.223  -1.743  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.833  -1.252   0.211  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.378  -0.918   1.221  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.263  -1.997  -0.191  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.182   1.888  -1.494  1.00  0.00           H  
HETATM   34  H21 UNL     1       5.274   1.847   0.279  1.00  0.00           H  
HETATM   35  H22 UNL     1       6.424   0.825  -0.751  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    9
CONECT    9   10
CONECT   10   11   27   28
CONECT   11   12   13   29
CONECT   12   30   31   32
CONECT   13   33   34   35
END

HMDB0034458
     RDKit          3D
Isobutyl enanthate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.6914    1.0032    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.3604   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.8074    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -1.4350    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.4311    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.0878   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0310   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    1.1307    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.3114   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.7089   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    0.1036   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -1.0640    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    1.2226   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.1431    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    1.6758   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286    1.5836    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.1552   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.0858   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.5057    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -1.5671    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.3098    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.7170   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.0960    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.4368   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.3685   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.9587    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.5655   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    1.0858    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.2235   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.2518    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.9182    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -1.9973   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    1.8881   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    1.8467    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    0.8249   -0.7512 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
 11 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
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
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M  END

Synonyms

Value	Source
Isobutyl enanthic acid	Generator
2-Methyl-1-propyl heptanoate	HMDB
FEMA 2200	HMDB
Heptanoic acid, 2-methylpropyl ester	HMDB
Heptanoic acid, isobutyl ester	HMDB
iso-Butyl N-heptanoate	HMDB
Isobutyl heptanoate	HMDB
Isobutyl heptoate	HMDB
Isobutyl heptylate	HMDB

Molecular Formula

C₁₁H₂₂O₂

Average Mass

186.2912

Monoisotopic Mass

186.161979948

IUPAC Name

2-methylpropyl heptanoate

Traditional Name

2-methylpropyl heptanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC(=O)OCC(C)C

InChI Identifier

InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3

InChI Key

HXJOYVPESRRCDB-UHFFFAOYSA-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
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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	4.13	ALOGPS
logP	3.65	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-7	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	54.19 m³·mol⁻¹	ChemAxon
Polarizability	23.47 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0btc-9200000000-237ef3f0ae571360d2db	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0btc-9200000000-237ef3f0ae571360d2db	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-5424a8bbaf1acd245847	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-7900000000-9c4860bdb00d5a40c527	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-52f683965bae17bf323f	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-43861d8f9f7eea563da6	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-1900000000-8cd03389158b938208e4	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03g0-4900000000-61f46c65c3064d9cfd65	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06xx-9200000000-772184dc9de7e89f0a62	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a5i-9500000000-57f524bd5d9a423dffde	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-87c30c0409b2279c1d1a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-e2e7de37b3b08b26c7ec	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-0900000000-602530f510775a1e81e4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-6900000000-995b98068e7600feebbf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-6900000000-6891f8f47fa73188664d	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0034458

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012867

KNApSAcK ID

Not Available

Chemspider ID

22924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24516

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 Isobutyl heptanoate (MMDBc0027822)

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