MiMeDB: Showing metabocard for Methyl decanoate (MMDBc0033386)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:25 UTC

Update Date

2024-10-15 22:27:27 UTC

Metabolite ID

MMDBc0033386

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

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

Molecular Formula

C₁₁H₂₂O₂

Average Mass

186.2912

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9300000000-f310ef64d02f2f67c70e	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-9000000000-6e2287350d21d8862470	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-0900000000-0ef5d8592afad4041e91	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9100000000-c96b4aca87b5230e393d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9000000000-e9af40c8b9364ca00540	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9300000000-f310ef64d02f2f67c70e	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9500000000-324c5edad3954d1eb94f	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9300000000-40215ccdec9f73350801	2016-09-22	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-0900000000-bcb237e5472aa088742b	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06ri-4900000000-f20c6a89e0385d04af6f	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a4c7955ac6dd470b6262	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-b5b667fdd4c8f97034ee	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-1900000000-36206ed11fb1e27f2ef4	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-bdba0679fdbdca41879c	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-0900000000-30ec472dc6f76f36dd72	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-5927d655a1c9d1333461	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9200000000-17eb7d5f7f914a5ea78d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ap0-9300000000-86f34ef7e77bc5e8ec05	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9000000000-a42ca7e037fbcbe154f2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-3627d5e06284818d5d17	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-19	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Juice	Rubus	FooDB	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf
Plant	Fruit	Pyrus communis	FooDB	Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage on aroma compounds of whole pears and crushed pear flesh. Postharvest Biology and Technology 19 (2000) 279-285
Plant	Fruit	Opuntia	FooDB	Robert A. Flath, and Juan M. Takahashi. Volatile constituents of prickly pear (Opuntia ficus indica Mill., de Castilla variety). J. Agric. Food Chem., 1978, 26 (4), pp 835-837. DOI: 10.1021/jf60218a053
Plant	Fruit	Pyrus pyrifolia	FooDB	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus serotina). J. Agrie. Food Chem. 1992, 40, 1925-1929

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0033848

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

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.

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