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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:59 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037311

Secondary Accession Numbers

HMDB37311

Metabolite Identification

Common Name

Decyl propionate

Description

Decyl propionate 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 Decyl propionate.

Structure

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

HMDB0037311
     RDKit          3D
Decyl propionate
 41 40  0  0  0  0  0  0  0  0999 V2000
    5.8160    0.4025   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -0.0606    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    0.6759    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.3856    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -1.0624    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.3121    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.5587    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -0.8523    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -0.1134    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -0.4948    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    0.1336    0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -0.0740    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -0.8227   -0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151    0.5795    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1145    1.7717   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.2804   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    1.4122   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.5264   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -1.1380    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.2135    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    0.3976    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    1.7656    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.7161   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    1.0598    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -1.6265    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.4436    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -2.4108    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.9893   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.5448    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -0.7799    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.5538   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -1.9396    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.3731    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    0.9973    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.6076    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -0.1147   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718    0.8987    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887   -0.1199    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    2.2636   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6838    2.5307    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5893    1.4529   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HMDB0037311
     RDKit          3D
Decyl propionate
 41 40  0  0  0  0  0  0  0  0999 V2000
    5.8160    0.4025   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -0.0606    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    0.6759    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.3856    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -1.0624    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.3121    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.5587    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -0.8523    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -0.1134    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -0.4948    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    0.1336    0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -0.0740    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -0.8227   -0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151    0.5795    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1145    1.7717   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.2804   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    1.4122   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.5264   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -1.1380    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.2135    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    0.3976    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    1.7656    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.7161   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    1.0598    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -1.6265    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.4436    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -2.4108    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.9893   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.5448    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -0.7799    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.5538   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -1.9396    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.3731    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    0.9973    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.6076    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -0.1147   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718    0.8987    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887   -0.1199    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    2.2636   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6838    2.5307    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5893    1.4529   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  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     -11.907   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.431   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.097   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.240   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.906   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.573   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.239   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.905   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.572   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.238   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.096   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.763   6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.763   7.645   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.429   5.335   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                                                       
CONECT   12   11   15                                                       
CONECT   13    4   14   15                                                  
CONECT   14   13                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0037311
HETATM    1  C1  UNL     1       5.816   0.402  -0.874  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.830  -0.061   0.579  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.726   0.676   1.283  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.396   0.386   0.646  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.015  -1.062   0.672  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.689  -1.312   0.030  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.602  -0.559   0.748  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.736  -0.852   0.082  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.862  -0.113   0.774  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.137  -0.495   0.008  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.251   0.134   0.561  1.00  0.00           O  
HETATM   12  C11 UNL     1      -5.494  -0.074   0.023  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.644  -0.823  -0.963  1.00  0.00           O  
HETATM   14  C12 UNL     1      -6.715   0.580   0.584  1.00  0.00           C  
HETATM   15  C13 UNL     1      -7.114   1.772  -0.263  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.237  -0.280  -1.524  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.342   1.412  -0.937  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.863   0.526  -1.196  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.680  -1.138   0.679  1.00  0.00           H  
HETATM   20  H5  UNL     1       6.822   0.213   1.036  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.675   0.398   2.371  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.970   1.766   1.187  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.402   0.716  -0.429  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.636   1.060   1.124  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.834  -1.626   0.167  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.928  -1.444   1.731  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.488  -2.411   0.010  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.771  -0.989  -1.038  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.799   0.545   0.638  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.550  -0.780   1.811  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.739  -0.554  -0.975  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.940  -1.940   0.233  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.963  -0.373   1.834  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.723   0.997   0.683  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.188  -1.608   0.044  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.991  -0.115  -1.025  1.00  0.00           H  
HETATM   37  H22 UNL     1      -6.572   0.899   1.636  1.00  0.00           H  
HETATM   38  H23 UNL     1      -7.589  -0.120   0.571  1.00  0.00           H  
HETATM   39  H24 UNL     1      -6.142   2.264  -0.557  1.00  0.00           H  
HETATM   40  H25 UNL     1      -7.684   2.531   0.293  1.00  0.00           H  
HETATM   41  H26 UNL     1      -7.589   1.453  -1.212  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   37   38
CONECT   15   39   40   41
END

HMDB0037311
     RDKit          3D
Decyl propionate
 41 40  0  0  0  0  0  0  0  0999 V2000
    5.8160    0.4025   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -0.0606    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    0.6759    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.3856    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -1.0624    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.3121    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.5587    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -0.8523    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -0.1134    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -0.4948    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    0.1336    0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -0.0740    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -0.8227   -0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151    0.5795    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1145    1.7717   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.2804   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    1.4122   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.5264   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -1.1380    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.2135    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    0.3976    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    1.7656    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.7161   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    1.0598    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -1.6265    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.4436    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -2.4108    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.9893   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.5448    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -0.7799    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.5538   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -1.9396    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.3731    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    0.9973    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.6076    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -0.1147   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718    0.8987    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887   -0.1199    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    2.2636   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6838    2.5307    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5893    1.4529   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Decyl propionic acid	Generator
Decyl propanoate	HMDB
FEMA 2369	HMDB
N-Decyl N-propionate	HMDB
N-Decyl propanoate	HMDB
Propanoic acid, decyl ester	HMDB
Propionic acid, decyl ester	HMDB
Propionic acid, decyl ester (8ci)	HMDB

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

decyl propanoate

Traditional Name

decyl propanoate

CAS Registry Number

5454-19-3

SMILES

CCCCCCCCCCOC(=O)CC

InChI Identifier

InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h3-12H2,1-2H3

InChI Key

HUOYUOXEIKDMFT-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
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 (LMFA07010414 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037311)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037311)

Source

Endogenous

Endogenous (HMDB: HMDB0037311)

Animal

Animal (HMDB: HMDB0037311)

Exogenous

Food

Food (HMDB: HMDB0037311)

Exogenous (HMDB: HMDB0037311)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037311)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037311)

Lipid metabolism pathway (HMDB: HMDB0037311)

Cellular process

Cell signaling (HMDB: HMDB0037311)

Biochemical process

Lipid transport (HMDB: HMDB0037311)

Role

Biological role

Energy source (HMDB: HMDB0037311)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037311)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037311)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	123.00 to 124.00 °C. @ 8.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.371 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	5.55	ALOGPS
logP	4.61	ChemAxon
logS	-5	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	11	ChemAxon
Refractivity	63.52 m³·mol⁻¹	ChemAxon
Polarizability	28.05 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]+	154.082	31661259
DarkChem	[M-H]-	152.004	31661259
DeepCCS	[M+H]+	155.761	30932474
DeepCCS	[M-H]-	151.74	30932474
DeepCCS	[M-2H]-	189.622	30932474
DeepCCS	[M+Na]+	165.286	30932474
AllCCS	[M+H]+	158.1	32859911
AllCCS	[M+H-H2O]+	154.6	32859911
AllCCS	[M+NH4]+	161.3	32859911
AllCCS	[M+Na]+	162.2	32859911
AllCCS	[M-H]-	159.3	32859911
AllCCS	[M+Na-2H]-	160.6	32859911
AllCCS	[M+HCOO]-	162.2	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.	9.57 minutes	32390414
Predicted by Siyang on May 30, 2022	20.9075 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.68 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2747.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	674.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	250.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	400.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	481.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	905.9 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	897.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1856.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	567.2 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	1764.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	672.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	661.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	607.3 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Decyl propionate	CCCCCCCCCCOC(=O)CC	1743.5	Standard polar	33892256
Decyl propionate	CCCCCCCCCCOC(=O)CC	1496.0	Standard non polar	33892256
Decyl propionate	CCCCCCCCCCOC(=O)CC	1529.0	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 - Decyl propionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9300000000-eb2703a6e866086dfb28	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decyl propionate 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 - Decyl propionate 10V, Positive-QTOF	splash10-014i-4690000000-ad08f28c38c699213baa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 20V, Positive-QTOF	splash10-0a4l-9810000000-8dad15421605a888a22d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 40V, Positive-QTOF	splash10-0a4l-9100000000-9c0e9a6b9fd4f14f0dd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 10V, Negative-QTOF	splash10-08fr-8390000000-78f2e96279494db414bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 20V, Negative-QTOF	splash10-0ab9-9210000000-f81ab26bc7f9a214d65f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 40V, Negative-QTOF	splash10-0a4i-9100000000-a6a87f43e14612aac4c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 10V, Positive-QTOF	splash10-0a4i-9010000000-3d964d314ae6821a41f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 20V, Positive-QTOF	splash10-0a4i-9000000000-5a05109e8f7a9bf38c52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 40V, Positive-QTOF	splash10-0a4l-9000000000-5188ed4cbbcd4f720a5b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 10V, Negative-QTOF	splash10-00di-9130000000-a49d7acfc6140538d415	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 20V, Negative-QTOF	splash10-05fr-9310000000-ea713f33e5c85aa49152	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decyl propionate 40V, Negative-QTOF	splash10-05fr-9100000000-f45dba01afd7b88cbef1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016330

KNApSAcK ID

Not Available

Chemspider ID

199702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

229385

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1018461

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 Decyl propionate (HMDB0037311)

MOL for HMDB0037311 (Decyl propionate)

3D MOL for HMDB0037311 (Decyl propionate)

3D SDF for HMDB0037311 (Decyl propionate)

3D-SDF for HMDB0037311 (Decyl propionate)

PDB for HMDB0037311 (Decyl propionate)

3D PDB for HMDB0037311 (Decyl propionate)

SMILES for HMDB0037311 (Decyl propionate)

INCHI for HMDB0037311 (Decyl propionate)

Structure for HMDB0037311 (Decyl propionate)

3D Structure for HMDB0037311 (Decyl propionate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra