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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:18:11 UTC

Update Date

2023-02-21 17:24:17 UTC

HMDB ID

HMDB0034460

Secondary Accession Numbers

HMDB34460

Metabolite Identification

Common Name

Heptyl butanoate

Description

Heptyl butanoate 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 Heptyl butanoate.

Structure

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

HMDB0034460
     RDKit          3D
Heptyl butanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.3037   -0.3424   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -1.2445   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -0.7882    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    0.6330    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    1.2530    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    0.5409    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.5753   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -0.0826   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.2896    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    1.2755    1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4841    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.2952   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561   -0.4902   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    0.6074   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062   -0.8923   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283   -0.0852    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -1.0789   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -2.3040   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -1.4754    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769   -0.8985    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.6995   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    1.2212    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.3638    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.2861    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.1215    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.4757    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    1.6084   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.0484   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -1.4803   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.6024    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    1.2611   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.5612   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411    0.0167   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.6741   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -1.4810   -0.4347 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  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
  7 28  1  0
 11 29  1  0
 11 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

HMDB0034460
     RDKit          3D
Heptyl butanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.3037   -0.3424   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -1.2445   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -0.7882    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    0.6330    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    1.2530    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    0.5409    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.5753   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -0.0826   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.2896    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    1.2755    1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4841    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.2952   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561   -0.4902   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    0.6074   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062   -0.8923   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283   -0.0852    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -1.0789   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -2.3040   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -1.4754    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769   -0.8985    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.6995   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    1.2212    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.3638    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.2861    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.1215    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.4757    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    1.6084   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.0484   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -1.4803   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.6024    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    1.2611   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.5612   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411    0.0167   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.6741   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -1.4810   -0.4347 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  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
  7 28  1  0
 11 29  1  0
 11 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      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    4   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0034460
HETATM    1  C1  UNL     1      -5.304  -0.342  -0.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.099  -1.245  -0.470  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.034  -0.788   0.537  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.710   0.633   0.208  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.682   1.253   1.090  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.348   0.541   1.055  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.167   0.575  -0.363  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.413  -0.083  -0.441  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.540   0.290   0.245  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.507   1.276   1.003  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.793  -0.484   0.081  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.797   0.295  -0.776  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.056  -0.490  -0.938  1.00  0.00           C  
HETATM   14  H1  UNL     1      -5.202   0.607  -0.848  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.206  -0.892  -0.648  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.428  -0.085   0.789  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.700  -1.079  -1.501  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.348  -2.304  -0.344  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.182  -1.475   0.396  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.477  -0.899   1.549  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.428   0.700  -0.860  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.663   1.221   0.374  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.068   1.364   2.122  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.495   2.286   0.717  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.313   1.121   1.733  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.397  -0.476   1.467  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.212   1.608  -0.761  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.536  -0.048  -0.987  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.624  -1.480  -0.324  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.288  -0.602   1.083  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.965   1.261  -0.235  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.352   0.561  -1.765  1.00  0.00           H  
HETATM   33  H20 UNL     1       6.941   0.017  -0.467  1.00  0.00           H  
HETATM   34  H21 UNL     1       6.346  -0.674  -1.987  1.00  0.00           H  
HETATM   35  H22 UNL     1       5.994  -1.481  -0.435  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   33   34   35
END

HMDB0034460
     RDKit          3D
Heptyl butanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.3037   -0.3424   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -1.2445   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -0.7882    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    0.6330    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    1.2530    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    0.5409    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.5753   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -0.0826   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.2896    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    1.2755    1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4841    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.2952   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561   -0.4902   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    0.6074   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062   -0.8923   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283   -0.0852    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -1.0789   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -2.3040   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -1.4754    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769   -0.8985    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.6995   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    1.2212    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.3638    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.2861    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.1215    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.4757    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    1.6084   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.0484   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -1.4803   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.6024    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    1.2611   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.5612   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411    0.0167   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.6741   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -1.4810   -0.4347 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  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
  7 28  1  0
 11 29  1  0
 11 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptyl butanoic acid	Generator
Butanoic acid, heptyl ester	HMDB
Butyric acid, heptyl ester	HMDB
FEMA 2549	HMDB
Heptyl butyrate	HMDB
N-Heptyl butanoate	HMDB
N-Heptyl N-butyrate	HMDB
Heptyl butyric acid	Generator

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

heptyl butanoate

Traditional Name

butanoic acid, heptyl ester

CAS Registry Number

5870-93-9

SMILES

CCCCCCCOC(=O)CCC

InChI Identifier

InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3

InChI Key

JPQHLIYIQARLQM-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

Wax monoesters (LMFA07010595 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034460)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034460)

Source

Endogenous

Endogenous (HMDB: HMDB0034460)

Animal

Animal (HMDB: HMDB0034460)

Exogenous

Food

Food (HMDB: HMDB0034460)

Exogenous (HMDB: HMDB0034460)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034460)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034460)

Lipid metabolism pathway (HMDB: HMDB0034460)

Cellular process

Cell signaling (HMDB: HMDB0034460)

Biochemical process

Lipid transport (HMDB: HMDB0034460)

Role

Biological role

Energy source (HMDB: HMDB0034460)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034460)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-57.5 °C	Not Available
Boiling Point	225.00 to 226.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	4.352 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	4.32	ALOGPS
logP	3.73	ChemAxon
logS	-3.8	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	9	ChemAxon
Refractivity	54.32 m³·mol⁻¹	ChemAxon
Polarizability	23.61 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]+	144.984	31661259
DarkChem	[M-H]-	144.066	31661259
DeepCCS	[M+H]+	149.684	30932474
DeepCCS	[M-H]-	145.979	30932474
DeepCCS	[M-2H]-	183.816	30932474
DeepCCS	[M+Na]+	159.346	30932474
AllCCS	[M+H]+	149.2	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.5	32859911
AllCCS	[M-H]-	150.0	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	153.5	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.	8.35 minutes	32390414
Predicted by Siyang on May 30, 2022	18.8935 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2524.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	628.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	386.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	833.7 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	808.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1661.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	529.0 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	1646.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	578.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	571.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	582.1 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	11.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptyl butanoate	CCCCCCCOC(=O)CCC	1506.8	Standard polar	33892256
Heptyl butanoate	CCCCCCCOC(=O)CCC	1278.3	Standard non polar	33892256
Heptyl butanoate	CCCCCCCOC(=O)CCC	1312.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Heptyl butanoate EI-B (Non-derivatized)	splash10-0596-9000000000-ba06b6ffba8744b54335	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptyl butanoate EI-B (Non-derivatized)	splash10-0596-9000000000-ba06b6ffba8744b54335	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9100000000-12cbf07480256d6d8535	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl butanoate 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 - Heptyl butanoate 10V, Positive-QTOF	splash10-000i-6900000000-8f25d22ff2604e534298	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 20V, Positive-QTOF	splash10-006t-9100000000-d86bf0911dd72c4f2ab2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 40V, Positive-QTOF	splash10-052f-9000000000-d73401dcc5d578dcc442	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 10V, Negative-QTOF	splash10-00kr-8900000000-311618808cdcebe714b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 20V, Negative-QTOF	splash10-00kr-9200000000-3f3136d953f24ff6ee9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 40V, Negative-QTOF	splash10-00kf-9000000000-f4115cdbedb69bcccf60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 10V, Negative-QTOF	splash10-014r-2900000000-d160191130d1787136e4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 20V, Negative-QTOF	splash10-000i-9200000000-c2ff71cf6dca55c64f11	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 40V, Negative-QTOF	splash10-014i-9000000000-446e4fffe7c107ee1053	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 10V, Positive-QTOF	splash10-0aba-9000000000-9e7cd861cf150d41ef6a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 20V, Positive-QTOF	splash10-05fu-9000000000-72604359e0fdc4098d5b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl butanoate 40V, Positive-QTOF	splash10-0596-9000000000-d15affe1fb6a706e4948	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

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

FDB012869

KNApSAcK ID

C00055618

Chemspider ID

56351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62592

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1025801

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 Heptyl butanoate (HMDB0034460)

MOL for HMDB0034460 (Heptyl butanoate)

3D MOL for HMDB0034460 (Heptyl butanoate)

3D SDF for HMDB0034460 (Heptyl butanoate)

3D-SDF for HMDB0034460 (Heptyl butanoate)

PDB for HMDB0034460 (Heptyl butanoate)

3D PDB for HMDB0034460 (Heptyl butanoate)

SMILES for HMDB0034460 (Heptyl butanoate)

INCHI for HMDB0034460 (Heptyl butanoate)

Structure for HMDB0034460 (Heptyl butanoate)

3D Structure for HMDB0034460 (Heptyl butanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra