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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:37:20 UTC

Update Date

2023-02-21 17:23:41 UTC

HMDB ID

HMDB0033848

Secondary Accession Numbers

HMDB33848

Metabolite Identification

Common Name

Methyl decanoate

Description

Methyl decanoate, also known as metholene 2095 or methyl caprate, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl decanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0033848
     RDKit          3D
Methyl decanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.6754    1.6589    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    0.9251   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.5232   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.0087   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.6913    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -1.2913    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.7744    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -1.4357    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -1.0662   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    0.3545   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    1.1804    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.8197   -0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    2.1999   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    2.3238    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    2.3759    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    1.0523    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.4044   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    1.0528   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560   -1.0073   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.9002   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.6189   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -2.1217   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.1263    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    0.4053    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -0.9660    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -2.3712    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -1.1037   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.3107    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -1.1174    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -2.5378    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -1.4481   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -1.6089    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    2.4560   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    2.7515   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    2.4471   -0.1664 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  2  0
 10 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
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HMDB0033848
     RDKit          3D
Methyl decanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.6754    1.6589    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    0.9251   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.5232   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.0087   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.6913    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -1.2913    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.7744    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -1.4357    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -1.0662   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    0.3545   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    1.1804    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.8197   -0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    2.1999   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    2.3238    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    2.3759    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    1.0523    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.4044   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    1.0528   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560   -1.0073   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.9002   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.6189   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -2.1217   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.1263    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    0.4053    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -0.9660    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -2.3712    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -1.1037   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.3107    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -1.1174    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -2.5378    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -1.4481   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -1.6089    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    2.4560   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    2.7515   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    2.4471   -0.1664 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  2  0
 10 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
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.909   5.335   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    2   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0033848
HETATM    1  C1  UNL     1      -3.675   1.659   0.502  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.773   0.925  -0.780  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.490  -0.523  -0.779  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.148  -1.009  -0.404  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.647  -0.691   0.955  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.270  -1.291   1.216  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.761  -0.774   0.236  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.067  -1.436   0.600  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.226  -1.066  -0.249  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.550   0.354  -0.212  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.947   1.180   0.476  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.599   0.820  -0.996  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.938   2.200  -0.982  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.784   2.324   0.541  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.559   2.376   0.535  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.826   1.052   1.418  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.049   1.404  -1.489  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.811   1.053  -1.218  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.256  -1.007  -0.111  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.792  -0.900  -1.814  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.428  -0.619  -1.186  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.147  -2.122  -0.524  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.320  -1.126   1.715  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.617   0.405   1.112  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.022  -0.966   2.235  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.353  -2.371   1.112  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.511  -1.104  -0.791  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.837   0.311   0.266  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.311  -1.117   1.650  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.934  -2.538   0.669  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.154  -1.448  -1.290  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.121  -1.609   0.174  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.329   2.456  -1.973  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.987   2.751  -0.759  1.00  0.00           H  
HETATM   35  H22 UNL     1       5.650   2.447  -0.166  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   29   30
CONECT    9   10   31   32
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   33   34   35
END

HMDB0033848
     RDKit          3D
Methyl decanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.6754    1.6589    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    0.9251   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.5232   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.0087   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.6913    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -1.2913    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.7744    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -1.4357    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -1.0662   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    0.3545   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    1.1804    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.8197   -0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    2.1999   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    2.3238    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    2.3759    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    1.0523    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.4044   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    1.0528   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560   -1.0073   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.9002   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.6189   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -2.1217   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.1263    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    0.4053    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -0.9660    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -2.3712    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -1.1037   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.3107    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -1.1174    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -2.5378    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -1.4481   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -1.6089    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    2.4560   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    2.7515   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    2.4471   -0.1664 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  2  0
 10 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
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 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
Methyl decanoic acid	Generator
Capric acid methyl ester	HMDB
Decanoic acid methyl ester	HMDB
Decanoic acid, methyl ester	HMDB
Decanoic acid,methyl ester	HMDB
Metholene 2095	HMDB
Methyl caprate	HMDB
Methyl caprinate	HMDB
Methyl N-caprate	HMDB
Methyl N-decanoate	HMDB
Methyl-N-caprate	HMDB
N-Capric acid methyl ester	HMDB
Uniphat a30	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

methyl decanoate

Traditional Name

methyl decanoate

CAS Registry Number

110-42-9

SMILES

CCCCCCCCCC(=O)OC

InChI Identifier

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

InChI Key

YRHYCMZPEVDGFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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 (LMFA07010454 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033848)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033848)

Source

Endogenous

Endogenous (HMDB: HMDB0033848)

Animal

Animal (HMDB: HMDB0033848)

Exogenous

Food

Food (HMDB: HMDB0033848)

Fruit

Pome

Pear (FooDB: FOOD00152)
Asian pear (FooDB: FOOD00291)

Tropical fruit

Prickly pear (FooDB: FOOD00440)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Exogenous (HMDB: HMDB0033848)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033848)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033848)

Lipid metabolism pathway (HMDB: HMDB0033848)

Cellular process

Cell signaling (HMDB: HMDB0033848)

Biochemical process

Lipid transport (HMDB: HMDB0033848)

Role

Biological role

Energy source (HMDB: HMDB0033848)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033848)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-18 °C	Not Available
Boiling Point	108.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0044 mg/mL at 20 °C	Not Available
LogP	4.41	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.58	ALOGPS
logP	3.74	ChemAxon
logS	-4	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	54.25 m³·mol⁻¹	ChemAxon
Polarizability	23.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.693	31661259
DarkChem	[M-H]-	144.831	31661259
DeepCCS	[M+H]+	140.369	30932474
DeepCCS	[M-H]-	136.347	30932474
DeepCCS	[M-2H]-	173.247	30932474
DeepCCS	[M+Na]+	149.175	30932474
AllCCS	[M+H]+	149.4	32859911
AllCCS	[M+H-H2O]+	145.7	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	151.8	32859911
AllCCS	[M+HCOO]-	153.6	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.	8.6 minutes	32390414
Predicted by Siyang on May 30, 2022	19.3275 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2607.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	632.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	239.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	395.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	787.0 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	824.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1735.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	526.2 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	1622.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	670.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	581.7 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	16.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl decanoate	CCCCCCCCCC(=O)OC	1574.5	Standard polar	33892256
Methyl decanoate	CCCCCCCCCC(=O)OC	1313.2	Standard non polar	33892256
Methyl decanoate	CCCCCCCCCC(=O)OC	1355.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyl decanoate GC-MS (Non-derivatized)	splash10-000i-9300000000-f310ef64d02f2f67c70e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl decanoate EI-B (Non-derivatized)	splash10-00dr-9000000000-6e2287350d21d8862470	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl decanoate CI-B (Non-derivatized)	splash10-000i-0900000000-0ef5d8592afad4041e91	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl decanoate EI-B (Non-derivatized)	splash10-00dl-9100000000-c96b4aca87b5230e393d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl decanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-e9af40c8b9364ca00540	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl decanoate GC-MS (Non-derivatized)	splash10-000i-9300000000-f310ef64d02f2f67c70e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl decanoate GC-EI-TOF (Non-derivatized)	splash10-000i-9500000000-324c5edad3954d1eb94f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9300000000-40215ccdec9f73350801	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl decanoate 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 - Methyl decanoate 10V, Positive-QTOF	splash10-052r-0900000000-bcb237e5472aa088742b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 20V, Positive-QTOF	splash10-06ri-4900000000-f20c6a89e0385d04af6f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 40V, Positive-QTOF	splash10-052f-9000000000-a4c7955ac6dd470b6262	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 10V, Negative-QTOF	splash10-000i-0900000000-b5b667fdd4c8f97034ee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 20V, Negative-QTOF	splash10-0f79-1900000000-36206ed11fb1e27f2ef4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 40V, Negative-QTOF	splash10-052f-9400000000-bdba0679fdbdca41879c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 10V, Negative-QTOF	splash10-0udr-0900000000-30ec472dc6f76f36dd72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 20V, Negative-QTOF	splash10-000i-0900000000-5927d655a1c9d1333461	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 40V, Negative-QTOF	splash10-05fu-9200000000-17eb7d5f7f914a5ea78d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 10V, Positive-QTOF	splash10-0ap0-9300000000-86f34ef7e77bc5e8ec05	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 20V, Positive-QTOF	splash10-0abc-9000000000-a42ca7e037fbcbe154f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl decanoate 40V, Positive-QTOF	splash10-052f-9000000000-3627d5e06284818d5d17	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

FDB012026

KNApSAcK ID

C00035690

Chemspider ID

7759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8050

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1040271

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 Methyl decanoate (HMDB0033848)

MOL for HMDB0033848 (Methyl decanoate)

3D MOL for HMDB0033848 (Methyl decanoate)

3D SDF for HMDB0033848 (Methyl decanoate)

3D-SDF for HMDB0033848 (Methyl decanoate)

PDB for HMDB0033848 (Methyl decanoate)

3D PDB for HMDB0033848 (Methyl decanoate)

SMILES for HMDB0033848 (Methyl decanoate)

INCHI for HMDB0033848 (Methyl decanoate)

Structure for HMDB0033848 (Methyl decanoate)

3D Structure for HMDB0033848 (Methyl decanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra