MiMeDB: Showing metabocard for Ethyl dodecanoate (MMDBc0033382)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:16 UTC

Update Date

2024-09-29 03:05:27 UTC

Metabolite ID

MMDBc0033382

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>
MMDBc0033382

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₄H₂₈O₂

Average Mass

228.3709

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9100000000-3c72f0ffdafbe522391e	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9200000000-9c0b8381b214359f116b	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9300000000-53980699cddfb543d2db	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9100000000-3c72f0ffdafbe522391e	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9200000000-9c0b8381b214359f116b	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9300000000-53980699cddfb543d2db	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9700000000-e60d5951cdca399e94e1	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
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-0090000000-b9b9ec1ac8becda72ab0	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1590000000-2d567432d2ca43be4a59	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0564-6920000000-54c134bdee53b5229698	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-36fccd37359860945ed9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-2790000000-523de103778fd01c8bb1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003s-5930000000-43a5c8836eb357352a42	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052e-9400000000-704561cf45a59278197e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0930000000-a29bb77cdf30a39f07fa	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2910000000-69f6c916b66e68e802b6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-66f2c03d796a9bc2e8cf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9770000000-61a5087486f983026b33	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-3f808f84f5607a846a1e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-de04c2beb589547f4641	2021-09-22	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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Saliva

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

Not Available

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
Food			FooDB	31437929
Food			FooDB	31437929
Food		Vitis vinifera	FooDB	31437929
Plant	Essential oil	Origanum majorana	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Fruit	Opuntia	FooDB	31437929
Plant	Fruit	Pyrus pyrifolia	FooDB	31437929
Plant	Fruit	Psidium guajava	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified						Newborn (0-30 days old)	Both	Normal	HMDB	21386183

External Links

HMDB ID

HMDB0033788

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

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.

Showing metabocard for Ethyl dodecanoate (MMDBc0033382)

MOL for #<Metabolite:0x00007f46c0030440>

3D MOL for #<Metabolite:0x00007f46c0030440>

3D SDF for #<Metabolite:0x00007f46c0030440>

3D-SDF for #<Metabolite:0x00007f46c0030440>

PDB for #<Metabolite:0x00007f46c0030440>

3D PDB for #<Metabolite:0x00007f46c0030440>

SMILES for #<Metabolite:0x00007f46c0030440>

INCHI for #<Metabolite:0x00007f46c0030440>

Structure for #<Metabolite:0x00007f46c0030440>

3D Structure for #<Metabolite:0x00007f46c0030440>