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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:33:02 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033788

Secondary Accession Numbers

HMDB33788

Metabolite Identification

Common Name

Ethyl dodecanoate

Description

Ethyl dodecanoate, also known as ethyl laurinate or laate ethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl dodecanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0033788
     RDKit          3D
Ethyl dodecanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.2188    1.8333   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    0.8464   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -0.3968   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -1.4395    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -1.9905    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.1501    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.9361    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.1441    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.0753   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    0.8317   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    0.0544   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    0.8884   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    2.0744   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.3050   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    0.9870   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103    1.4683    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    1.3344   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    2.1610   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    2.6919   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.3352    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    0.6206   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -0.8835   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -0.1409    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -2.2946    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   -1.1275    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.8849    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -2.5045   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.1968    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.9402    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -2.8420    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -2.2851   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.7875    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -0.8158    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.2522   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    0.7442   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    1.2227    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.7373   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -0.8594   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.2065   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    1.8102   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    0.2692   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    0.7075    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405    2.3921    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    1.6879    1.3922 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
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END


  Mrv1652305271900112D          

 16 15  0  0  0  0            999 V2000
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  4  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033788

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3

> <INCHI_KEY>
MMXKVMNBHPAILY-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.965407596500093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl dodecanoate

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
4.981010128333335

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.19729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl laurate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033788
     RDKit          3D
Ethyl dodecanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.2188    1.8333   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    0.8464   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -0.3968   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -1.4395    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -1.9905    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.1501    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.9361    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.1441    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.0753   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    0.8317   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    0.0544   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    0.8884   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    2.0744   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.3050   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    0.9870   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103    1.4683    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    1.3344   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    2.1610   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    2.6919   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.3352    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    0.6206   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -0.8835   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -0.1409    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -2.2946    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   -1.1275    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.8849    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -2.5045   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.1968    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.9402    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -2.8420    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -2.2851   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.7875    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -0.8158    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.2522   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    0.7442   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    1.2227    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.7373   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -0.8594   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.2065   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    1.8102   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    0.2692   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    0.7075    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405    2.3921    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    1.6879    1.3922 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
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  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      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.761  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   16                                                       
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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16    4   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0033788
HETATM    1  C1  UNL     1      -5.219   1.833  -1.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.334   0.846  -0.314  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.106  -0.397  -0.157  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.521  -1.440   0.700  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.203  -1.990   0.416  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.983  -1.150   0.576  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.733  -1.936   0.212  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.517  -1.144   0.354  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.586   0.075  -0.488  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.849   0.832  -0.312  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.091   0.054  -0.653  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.302   0.888  -0.448  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.297   2.074  -0.047  1.00  0.00           O  
HETATM   14  O2  UNL     1       5.529   0.305  -0.722  1.00  0.00           O  
HETATM   15  C13 UNL     1       6.736   0.987  -0.568  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.010   1.468   0.819  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.574   1.334  -2.038  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.071   2.161  -0.531  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.575   2.692  -1.409  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.018   1.335   0.582  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.511   0.621  -1.071  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.271  -0.883  -1.176  1.00  0.00           H  
HETATM   23  H7  UNL     1      -6.166  -0.141   0.172  1.00  0.00           H  
HETATM   24  H8  UNL     1      -5.307  -2.295   0.694  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.608  -1.128   1.812  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.062  -2.885   1.117  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.181  -2.505  -0.602  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.047  -0.197   0.129  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.931  -0.940   1.708  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.725  -2.842   0.850  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.870  -2.285  -0.832  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.391  -1.787   0.131  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.584  -0.816   1.432  1.00  0.00           H  
HETATM   34  H18 UNL     1       0.536  -0.252  -1.562  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.258   0.744  -0.231  1.00  0.00           H  
HETATM   36  H20 UNL     1       1.983   1.223   0.718  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.850   1.737  -0.972  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.217  -0.859  -0.073  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.077  -0.207  -1.751  1.00  0.00           H  
HETATM   40  H24 UNL     1       6.821   1.810  -1.320  1.00  0.00           H  
HETATM   41  H25 UNL     1       7.558   0.269  -0.841  1.00  0.00           H  
HETATM   42  H26 UNL     1       7.600   0.707   1.372  1.00  0.00           H  
HETATM   43  H27 UNL     1       7.640   2.392   0.734  1.00  0.00           H  
HETATM   44  H28 UNL     1       6.098   1.688   1.392  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   40   41
CONECT   16   42   43   44
END

HMDB0033788
     RDKit          3D
Ethyl dodecanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.2188    1.8333   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    0.8464   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -0.3968   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -1.4395    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -1.9905    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.1501    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.9361    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.1441    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.0753   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    0.8317   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    0.0544   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    0.8884   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    2.0744   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.3050   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    0.9870   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103    1.4683    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    1.3344   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    2.1610   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    2.6919   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.3352    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    0.6206   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -0.8835   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -0.1409    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -2.2946    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   -1.1275    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.8849    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -2.5045   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.1968    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.9402    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -2.8420    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -2.2851   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.7875    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -0.8158    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.2522   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    0.7442   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    1.2227    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.7373   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -0.8594   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.2065   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    1.8102   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    0.2692   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    0.7075    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405    2.3921    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    1.6879    1.3922 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
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodecanoic acid ethyl ester	ChEBI
Ethyl laurinate	ChEBI
Lauric acid ethyl ester	ChEBI
Dodecanoate ethyl ester	Generator
Ethyl laurinic acid	Generator
Laate ethyl ester	Generator
Laic acid ethyl ester	Generator
Ethyl dodecanoic acid	Generator
Dodecanoic acid, ethyl ester	HMDB
Dodecanoic acid,ethyl ester	HMDB
Ethyl dodecylate	HMDB
Ethyl ester dodecanoic acid	HMDB
Ethyl laurate	HMDB
Ethyl N-dodecanoate	HMDB
Ethyl N-dodecanote	HMDB
Ethyllaurate	HMDB
FEMA 2441	HMDB
Lauric acid, ethyl ester	HMDB
Lauric acid, ethyl ester (8ci)	HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

ethyl dodecanoate

Traditional Name

ethyl laurate

CAS Registry Number

106-33-2

SMILES

CCCCCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3

InChI Key

MMXKVMNBHPAILY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ethyl ester (CHEBI:87427 )
Wax monoesters (LMFA07010464 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 21386183)
Urine (HMDB: HMDB0033788)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033788)

Source

Endogenous

Endogenous (HMDB: HMDB0033788)

Plant

Plant (HMDB: HMDB0033788)
Poaceae (HMDB: HMDB0033788)

Animal

Animal (HMDB: HMDB0033788)

Exogenous

Food

Food (HMDB: HMDB0033788)

Beverage

Fermented beverage

White wine (FooDB: FOOD00917)
Red wine (FooDB: FOOD00911)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)
Prickly pear (FooDB: FOOD00440)

Pome

Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Berry

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

Herb and spice

Herb

Sweet marjoram (FooDB: FOOD00122)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0033788)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033788)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033788)

Lipid metabolism pathway (HMDB: HMDB0033788)

Cellular process

Cell signaling (HMDB: HMDB0033788)

Biochemical process

Lipid transport (HMDB: HMDB0033788)

Role

Biological role

Calcium antagonist (HMDB: HMDB0033788)
Energy source (HMDB: HMDB0033788)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033788)

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0033788)
Flavoring Agent (HMDB: HMDB0033788)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-10 °C	Not Available
Boiling Point	269.00 to 271.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.41 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.71	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00079 g/L	ALOGPS
logP	5.95	ALOGPS
logP	4.98	ChemAxon
logS	-5.5	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	12	ChemAxon
Refractivity	68.2 m³·mol⁻¹	ChemAxon
Polarizability	29.97 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]+	158.873	31661259
DarkChem	[M-H]-	159.336	31661259
DeepCCS	[M+H]+	161.458	30932474
DeepCCS	[M-H]-	157.614	30932474
DeepCCS	[M-2H]-	195.306	30932474
DeepCCS	[M+Na]+	170.864	30932474
AllCCS	[M+H]+	163.0	32859911
AllCCS	[M+H-H2O]+	159.7	32859911
AllCCS	[M+NH4]+	166.2	32859911
AllCCS	[M+Na]+	167.1	32859911
AllCCS	[M-H]-	164.0	32859911
AllCCS	[M+Na-2H]-	165.3	32859911
AllCCS	[M+HCOO]-	166.9	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.	10.15 minutes	32390414
Predicted by Siyang on May 30, 2022	22.612 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2862.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	741.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	271.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	432.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	514.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	962.8 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	936.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2031.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	595.9 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	1878.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	736.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	717.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	664.0 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl dodecanoate	CCCCCCCCCCCC(=O)OCC	1830.5	Standard polar	33892256
Ethyl dodecanoate	CCCCCCCCCCCC(=O)OCC	1586.0	Standard non polar	33892256
Ethyl dodecanoate	CCCCCCCCCCCC(=O)OCC	1618.0	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Normal	21386183	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Intestinal infections	14684577	details

Associated Disorders and Diseases

Disease References

Enteritis
Probert CS, Jones PR, Ratcliffe NM: A novel method for rapidly diagnosing the causes of diarrhoea. Gut. 2004 Jan;53(1):58-61. [PubMed:14684577 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011947

KNApSAcK ID

C00035615

Chemspider ID

7512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7800

PDB ID

Not Available

ChEBI ID

87427

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1012432

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 Ethyl dodecanoate (HMDB0033788)

MOL for HMDB0033788 (Ethyl dodecanoate)

3D MOL for HMDB0033788 (Ethyl dodecanoate)

3D SDF for HMDB0033788 (Ethyl dodecanoate)

3D-SDF for HMDB0033788 (Ethyl dodecanoate)

PDB for HMDB0033788 (Ethyl dodecanoate)

3D PDB for HMDB0033788 (Ethyl dodecanoate)

SMILES for HMDB0033788 (Ethyl dodecanoate)

INCHI for HMDB0033788 (Ethyl dodecanoate)

Structure for HMDB0033788 (Ethyl dodecanoate)

3D Structure for HMDB0033788 (Ethyl dodecanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized