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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:27 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031018

Secondary Accession Numbers

HMDB31018

Metabolite Identification

Common Name

Methyl dodecanoate

Description

Methyl dodecanoate, also known as methyl laurinate or laate methyl ester, 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. Based on a literature review a significant number of articles have been published on Methyl dodecanoate.

Structure

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

HMDB0031018
     RDKit          3D
Methyl dodecanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.1222    2.0074   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    2.2355   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    0.8508   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.9928    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.3571    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -1.1485   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -2.5198    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -2.4477    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -1.7017    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.6998    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -0.9892    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.4295   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.0344    0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    1.1928   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    2.5571   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    2.1330   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    0.9648   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262    2.7222   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449    2.7118    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    2.7751   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    0.3373    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.2862   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.4327   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    1.6631    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -0.2809    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.8389    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -0.6212   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -1.3718   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -3.1821    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.9765   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -3.5053    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -2.0263    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.7193   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.3043   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -2.6955    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -1.1245    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -1.4883   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -0.9951    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647    2.6425   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.8415   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    3.1832   -0.4885 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
 11 37  1  0
 11 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HMDB0031018
     RDKit          3D
Methyl dodecanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.1222    2.0074   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    2.2355   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    0.8508   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.9928    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.3571    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -1.1485   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -2.5198    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -2.4477    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -1.7017    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.6998    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -0.9892    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.4295   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.0344    0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    1.1928   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    2.5571   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    2.1330   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    0.9648   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262    2.7222   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449    2.7118    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    2.7751   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    0.3373    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.2862   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.4327   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    1.6631    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -0.2809    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.8389    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -0.6212   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -1.3718   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -3.1821    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.9765   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -3.5053    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -2.0263    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.7193   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.3043   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -2.6955    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -1.1245    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -1.4883   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -0.9951    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647    2.6425   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.8415   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    3.1832   -0.4885 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
 11 37  1  0
 11 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       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.887   6.668   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   15                                                            
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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15    2   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0031018
HETATM    1  C1  UNL     1      -5.122   2.007  -1.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.855   2.235  -0.567  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.286   0.851  -0.202  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.018   0.993   0.581  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.480  -0.357   0.952  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.187  -1.148  -0.276  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.618  -2.520   0.040  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.652  -2.448   0.805  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.715  -1.702   0.026  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.947  -1.700   0.892  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.086  -0.989   0.230  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.790   0.429  -0.044  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.751   1.034   0.252  1.00  0.00           O  
HETATM   14  O2  UNL     1       4.770   1.193  -0.706  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.587   2.557  -1.015  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.848   2.133  -2.429  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.448   0.965  -1.211  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.926   2.722  -1.059  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.145   2.712   0.389  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.084   2.775  -1.126  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.093   0.337   0.360  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.150   0.286  -1.149  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.261   1.433  -0.135  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.127   1.663   1.457  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.568  -0.281   1.602  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.288  -0.839   1.582  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.513  -0.621  -0.939  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.123  -1.372  -0.869  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.365  -3.182   0.499  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.379  -2.976  -0.958  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.033  -3.505   0.904  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.522  -2.026   1.826  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.395  -0.719  -0.303  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.871  -2.304  -0.912  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.218  -2.696   1.255  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.657  -1.125   1.821  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.329  -1.488  -0.741  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.990  -0.995   0.898  1.00  0.00           H  
HETATM   39  H24 UNL     1       4.665   2.643  -2.122  1.00  0.00           H  
HETATM   40  H25 UNL     1       3.572   2.841  -0.681  1.00  0.00           H  
HETATM   41  H26 UNL     1       5.335   3.183  -0.488  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   37   38
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   39   40   41
END

HMDB0031018
     RDKit          3D
Methyl dodecanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.1222    2.0074   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    2.2355   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    0.8508   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.9928    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.3571    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -1.1485   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -2.5198    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -2.4477    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -1.7017    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.6998    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -0.9892    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.4295   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.0344    0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    1.1928   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    2.5571   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    2.1330   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    0.9648   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262    2.7222   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449    2.7118    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    2.7751   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    0.3373    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.2862   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.4327   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    1.6631    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -0.2809    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.8389    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -0.6212   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -1.3718   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -3.1821    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.9765   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -3.5053    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -2.0263    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.7193   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.3043   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -2.6955    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -1.1245    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -1.4883   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -0.9951    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647    2.6425   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.8415   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    3.1832   -0.4885 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
 11 37  1  0
 11 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
Lauric acid methyl ester	ChEBI
Methyl dodecylate	ChEBI
Methyl laurinate	ChEBI
Methyl N-dodecanoate	ChEBI
Laate methyl ester	Generator
Laic acid methyl ester	Generator
Methyl dodecylic acid	Generator
Methyl laurinic acid	Generator
Methyl N-dodecanoic acid	Generator
Methyl dodecanoic acid	Generator
Dodecanoic acid, methyl ester	HMDB
FEMA 2715	HMDB
Lauric acid, methyl ester	HMDB
Metholene 2296	HMDB
METHYL dodecanoATE, 99.8%	HMDB
Methyl laurate	HMDB
Stepan C40	HMDB
Uniphat a40	HMDB
Uniphat a40 in 511	HMDB
Lauric acid methyl ester, C14-labeled	MeSH

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

methyl dodecanoate

Traditional Name

methyl laurate

CAS Registry Number

111-82-0

SMILES

CCCCCCCCCCCC(=O)OC

InChI Identifier

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

InChI Key

UQDUPQYQJKYHQI-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

laurate ester (CHEBI:87494 )
fatty acid methyl ester (CHEBI:87494 )
Wax monoesters (LMFA07010463 )

Ontology

Cytoplasm (HMDB: HMDB0031018)
Cell membrane (HMDB: HMDB0031018)

Biofluid or Excreta

Urine (HMDB: HMDB0031018)

Cellular substructure

Extracellular (HMDB: HMDB0031018)
Membrane (HMDB: HMDB0031018)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031018)

Source

Endogenous

Endogenous (HMDB: HMDB0031018)

Plant

Plant (HMDB: HMDB0031018)
Poaceae (HMDB: HMDB0031018)

Animal

Animal (HMDB: HMDB0031018)

Exogenous

Food

Food (HMDB: HMDB0031018)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Berry

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

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031018)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031018)

Cellular process

Cell signaling (HMDB: HMDB0031018)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031018)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031018)

Nutrient

Nutrient (HMDB: HMDB0031018)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0031018)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031018)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	5 °C	Not Available
Boiling Point	148.00 °C. @ 18.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.88 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.41	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	5.51	ALOGPS
logP	4.62	ChemAxon
logS	-5.2	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	63.45 m³·mol⁻¹	ChemAxon
Polarizability	27.88 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]+	155.081	31661259
DarkChem	[M-H]-	154.68	31661259
DeepCCS	[M+H]+	147.677	30932474
DeepCCS	[M-H]-	143.649	30932474
DeepCCS	[M-2H]-	180.945	30932474
DeepCCS	[M+Na]+	156.708	30932474
AllCCS	[M+H]+	158.8	32859911
AllCCS	[M+H-H2O]+	155.3	32859911
AllCCS	[M+NH4]+	162.0	32859911
AllCCS	[M+Na]+	163.0	32859911
AllCCS	[M-H]-	159.1	32859911
AllCCS	[M+Na-2H]-	160.4	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl dodecanoate	CCCCCCCCCCCC(=O)OC	1782.5	Standard polar	33892256
Methyl dodecanoate	CCCCCCCCCCCC(=O)OC	1509.9	Standard non polar	33892256
Methyl dodecanoate	CCCCCCCCCCCC(=O)OC	1555.8	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 dodecanoate GC-MS (Non-derivatized)	splash10-000i-9400000000-a268974f693054bd593f	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl dodecanoate CI-B (Non-derivatized)	splash10-014i-1190000000-2afa3c71f96fe2e29678	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl dodecanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-d72b0ce9dd55c1ed1920	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl dodecanoate EI-B (Non-derivatized)	splash10-00dr-9000000000-723488a082665605b1e8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl dodecanoate EI-B (Non-derivatized)	splash10-00di-9100000000-a72fa480b862482b6e87	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl dodecanoate EI-B (Non-derivatized)	splash10-00di-9200000000-d7feee2adedcaba28d5f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl dodecanoate GC-MS (Non-derivatized)	splash10-000i-9400000000-a268974f693054bd593f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl dodecanoate GC-EI-TOF (Non-derivatized)	splash10-000i-9500000000-79251ab17e8ef1ea0dda	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0api-9800000000-966ad6a8f684fa2bf188	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dr-9100000000-cc17d214ab7028db044a	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 10V, Positive-QTOF	splash10-0159-0950000000-619e7a3a46fd746e66b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 20V, Positive-QTOF	splash10-067l-4920000000-a3b68cf4f1b1b4f5b0c1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 40V, Positive-QTOF	splash10-052f-9200000000-c3362e68c6a55512b967	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 10V, Negative-QTOF	splash10-03di-0490000000-efbd4ed0f1a4bb1e2ba5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 20V, Negative-QTOF	splash10-03e9-2970000000-cff26ea2db7715311ead	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 40V, Negative-QTOF	splash10-052f-9400000000-5a0984a5c6c1e9d9ff6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 10V, Positive-QTOF	splash10-014i-9320000000-e2ce0dd2b4d50e2b5674	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 20V, Positive-QTOF	splash10-0aor-9000000000-d11fa53717d0a57cf4d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 40V, Positive-QTOF	splash10-052f-9000000000-d5ab91b6d9f9929d8101	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 10V, Negative-QTOF	splash10-01q9-0960000000-3881021fcdd6ab24afa8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 20V, Negative-QTOF	splash10-03e9-2790000000-fa37fdb9064bbf03faf1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dodecanoate 40V, Negative-QTOF	splash10-0ab9-9300000000-ce8300ffcd4d894afa5a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	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

FDB003011

KNApSAcK ID

C00035692

Chemspider ID

7847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8139

PDB ID

Not Available

ChEBI ID

87494

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1023441

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 dodecanoate (HMDB0031018)

MOL for HMDB0031018 (Methyl dodecanoate)

3D MOL for HMDB0031018 (Methyl dodecanoate)

3D SDF for HMDB0031018 (Methyl dodecanoate)

3D-SDF for HMDB0031018 (Methyl dodecanoate)

PDB for HMDB0031018 (Methyl dodecanoate)

3D PDB for HMDB0031018 (Methyl dodecanoate)

SMILES for HMDB0031018 (Methyl dodecanoate)

INCHI for HMDB0031018 (Methyl dodecanoate)

Structure for HMDB0031018 (Methyl dodecanoate)

3D Structure for HMDB0031018 (Methyl dodecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra