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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:56:54 UTC

Update Date

2022-03-07 02:54:00 UTC

HMDB ID

HMDB0034153

Secondary Accession Numbers

HMDB34153

Metabolite Identification

Common Name

Ethyl tetradecanoate

Description

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

Structure

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

HMDB0034153
     RDKit          3D
Ethyl tetradecanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.7046    1.1362   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8774   -0.2105    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650   -0.6582    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -0.7962   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -1.2335    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -1.4231   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.2122   -1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.9398   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.5857   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    0.2013   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -0.1547   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.9788    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.7456    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.4101    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    0.3638   -1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    0.1297    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727   -0.1923   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417   -0.4280    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.6808    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6440    1.7269   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743    0.9464   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498   -0.9334   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4129   -0.0588    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -1.6422    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    0.0636    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    0.2330   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -1.4993   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -2.1647    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -0.4639    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -2.2008   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -1.8414   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -0.4895   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.1317   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.8500   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    1.1485   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.1358    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.5547    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    1.0590   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.6459   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.4101   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -1.0517    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    1.3284    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.8462   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    1.6263    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.1081    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094   -1.0913   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639    0.6254   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842   -0.7802    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.5830    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -1.0692    0.4659 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

  Mrv1652305271900122D          

 18 17  0  0  0  0            999 V2000
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18  4  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034153

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3

> <INCHI_KEY>
MMKRHZKQPFCLLS-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.20844654964009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl tetradecanoate

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
5.870147458333333

> <ALOGPS_LOGS>
-6.17

> <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>
77.39929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylmyristate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034153
     RDKit          3D
Ethyl tetradecanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.7046    1.1362   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8774   -0.2105    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650   -0.6582    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -0.7962   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -1.2335    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -1.4231   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.2122   -1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.9398   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.5857   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    0.2013   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -0.1547   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.9788    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.7456    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.4101    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    0.3638   -1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    0.1297    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727   -0.1923   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417   -0.4280    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.6808    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6440    1.7269   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743    0.9464   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498   -0.9334   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4129   -0.0588    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -1.6422    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    0.0636    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    0.2330   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -1.4993   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -2.1647    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -0.4639    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -2.2008   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -1.8414   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -0.4895   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.1317   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.8500   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    1.1485   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.1358    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.5547    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    1.0590   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.6459   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.4101   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -1.0517    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    1.3284    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.8462   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    1.6263    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.1081    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094   -1.0913   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639    0.6254   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842   -0.7802    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.5830    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -1.0692    0.4659 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  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      14.066  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.405  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.067  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.401  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.735  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.068  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.402  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.736  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.069  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.403  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.737  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.071  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.404  -8.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.404  -9.542   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.738  -7.232   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   18                                                       
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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18    4   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0034153
HETATM    1  C1  UNL     1      -6.705   1.136  -0.102  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.877  -0.211   0.596  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.465  -0.658   0.977  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.595  -0.796  -0.279  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.243  -1.233   0.181  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.246  -1.423  -0.918  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.967  -0.212  -1.728  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.418   0.940  -0.921  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.112   0.586  -0.238  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.955   0.201  -1.200  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.227  -0.155  -0.510  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.760   0.979   0.287  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.028   0.746   1.017  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.202   0.410   0.214  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.108   0.364  -1.035  1.00  0.00           O  
HETATM   16  O2  UNL     1       6.453   0.130   0.738  1.00  0.00           O  
HETATM   17  C15 UNL     1       7.573  -0.192  -0.059  1.00  0.00           C  
HETATM   18  C16 UNL     1       8.742  -0.428   0.885  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.930   1.681   0.496  1.00  0.00           H  
HETATM   20  H2  UNL     1      -7.644   1.727  -0.091  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.374   0.946  -1.129  1.00  0.00           H  
HETATM   22  H4  UNL     1      -7.350  -0.933  -0.079  1.00  0.00           H  
HETATM   23  H5  UNL     1      -7.413  -0.059   1.541  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.523  -1.642   1.494  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.025   0.064   1.672  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.510   0.233  -0.696  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.111  -1.499  -0.931  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.360  -2.165   0.771  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.871  -0.464   0.905  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.660  -2.201  -1.606  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.324  -1.841  -0.486  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.240  -0.489  -2.521  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.875   0.132  -2.264  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.279   1.850  -1.534  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.153   1.148  -0.117  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.252  -0.136   0.579  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.201   1.555   0.253  1.00  0.00           H  
HETATM   38  H20 UNL     1       1.162   1.059  -1.880  1.00  0.00           H  
HETATM   39  H21 UNL     1       0.679  -0.646  -1.858  1.00  0.00           H  
HETATM   40  H22 UNL     1       2.972  -0.410  -1.310  1.00  0.00           H  
HETATM   41  H23 UNL     1       2.090  -1.052   0.136  1.00  0.00           H  
HETATM   42  H24 UNL     1       2.014   1.328   1.057  1.00  0.00           H  
HETATM   43  H25 UNL     1       2.900   1.846  -0.395  1.00  0.00           H  
HETATM   44  H26 UNL     1       4.205   1.626   1.695  1.00  0.00           H  
HETATM   45  H27 UNL     1       3.892  -0.108   1.747  1.00  0.00           H  
HETATM   46  H28 UNL     1       7.409  -1.091  -0.685  1.00  0.00           H  
HETATM   47  H29 UNL     1       7.864   0.625  -0.738  1.00  0.00           H  
HETATM   48  H30 UNL     1       8.384  -0.780   1.893  1.00  0.00           H  
HETATM   49  H31 UNL     1       9.187   0.583   1.093  1.00  0.00           H  
HETATM   50  H32 UNL     1       9.515  -1.069   0.466  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   46   47
CONECT   18   48   49   50
END

HMDB0034153
     RDKit          3D
Ethyl tetradecanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.7046    1.1362   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8774   -0.2105    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650   -0.6582    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -0.7962   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -1.2335    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -1.4231   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.2122   -1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.9398   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.5857   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    0.2013   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -0.1547   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.9788    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.7456    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.4101    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    0.3638   -1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    0.1297    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727   -0.1923   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417   -0.4280    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.6808    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6440    1.7269   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743    0.9464   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498   -0.9334   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4129   -0.0588    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -1.6422    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    0.0636    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    0.2330   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -1.4993   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -2.1647    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -0.4639    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -2.2008   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -1.8414   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -0.4895   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.1317   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.8500   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    1.1485   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.1358    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.5547    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    1.0590   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.6459   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.4101   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -1.0517    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    1.3284    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.8462   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    1.6263    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.1081    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094   -1.0913   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639    0.6254   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842   -0.7802    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.5830    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -1.0692    0.4659 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl N-tetradecanoate	ChEBI
Myristic acid ethyl ester	ChEBI
Ethyl N-tetradecanoic acid	Generator
Myristate ethyl ester	Generator
Ethyl tetradecanoic acid	Generator
Ethyl ester OF tetradecanoic acid	HMDB
Ethyl ester tetradecanoic acid	HMDB
Ethyl myristate	HMDB, MeSH
Ethyl tetradecanoate (ethyl myristate)	HMDB
FEMA 2445	HMDB
Myristic acid, ethyl ester	HMDB
Myristic acid, ethyl ester (8ci)	HMDB
Tetradecanoic acid, ethyl ester	HMDB

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

IUPAC Name

ethyl tetradecanoate

Traditional Name

ethylmyristate

CAS Registry Number

124-06-1

SMILES

CCCCCCCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3

InChI Key

MMKRHZKQPFCLLS-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

long-chain fatty acid ethyl ester (CHEBI:84849 )
Wax monoesters (LMFA07010468 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034153)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034153)

Source

Endogenous

Endogenous (HMDB: HMDB0034153)

Plant

Plant (HMDB: HMDB0034153)

Animal

Animal (HMDB: HMDB0034153)

Exogenous

Food

Food (HMDB: HMDB0034153)

Beverage

Fermented beverage

White wine (FooDB: FOOD00917)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)
Sweet marjoram (FooDB: FOOD00122)

Spice

Ginger (FooDB: FOOD00206)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Pome

Asian pear (FooDB: FOOD00291)

Berry

Exogenous (HMDB: HMDB0034153)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034153)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034153)

Lipid metabolism pathway (HMDB: HMDB0034153)

Cellular process

Cell signaling (HMDB: HMDB0034153)

Biochemical process

Lipid transport (HMDB: HMDB0034153)

Role

Biological role

Energy source (HMDB: HMDB0034153)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034153)

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0034153)
Flavoring Agent (HMDB: HMDB0034153)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	12.3 °C	Not Available
Boiling Point	178.00 to 180.00 °C. @ 12.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.037 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.899 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	6.77	ALOGPS
logP	5.87	ChemAxon
logS	-6.2	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	14	ChemAxon
Refractivity	77.4 m³·mol⁻¹	ChemAxon
Polarizability	34.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	167.335	31661259
DarkChem	[M-H]-	166.525	31661259
DeepCCS	[M+H]+	168.995	30932474
DeepCCS	[M-H]-	165.094	30932474
DeepCCS	[M-2H]-	202.494	30932474
DeepCCS	[M+Na]+	178.158	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	175.6	32859911
AllCCS	[M+Na]+	176.5	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	173.6	32859911
AllCCS	[M+HCOO]-	175.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl tetradecanoate	CCCCCCCCCCCCCC(=O)OCC	2050.1	Standard polar	33892256
Ethyl tetradecanoate	CCCCCCCCCCCCCC(=O)OCC	1779.6	Standard non polar	33892256
Ethyl tetradecanoate	CCCCCCCCCCCCCC(=O)OCC	1813.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl tetradecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gi-5930000000-3357fabfe956456d6c5b	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl tetradecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl tetradecanoate 35V, Negative-QTOF	splash10-0a4i-0090000000-47a0c7af1b4d60537562	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 10V, Positive-QTOF	splash10-0a4i-0190000000-232b53077b82fcb95899	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 20V, Positive-QTOF	splash10-0901-8960000000-350c59a220eb3f4f128c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 40V, Positive-QTOF	splash10-052f-9400000000-621168cb154d09a0ed3b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 10V, Negative-QTOF	splash10-0a4i-1090000000-4ab18376c85d4cb07c37	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 20V, Negative-QTOF	splash10-0a4i-4190000000-adf607e781f3e031a5c5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 40V, Negative-QTOF	splash10-0a4m-9220000000-73cae91d9bda3fc7f309	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 10V, Positive-QTOF	splash10-0a4i-5290000000-5a116561886e1a98401f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 20V, Positive-QTOF	splash10-0a4i-9210000000-2ef85e4729b4b7ebf958	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-2705e511ab5febf61b12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 10V, Negative-QTOF	splash10-0a4i-0090000000-9252ffbbbfd322a68a0c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 20V, Negative-QTOF	splash10-0a4i-2090000000-c89a586a623d58ff513c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl tetradecanoate 40V, Negative-QTOF	splash10-0006-9220000000-640e209c4a620673a038	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

FDB012435

KNApSAcK ID

C00035616

Chemspider ID

29023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31283

PDB ID

Not Available

ChEBI ID

84849

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1004891

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 tetradecanoate (HMDB0034153)

MOL for HMDB0034153 (Ethyl tetradecanoate)

3D MOL for HMDB0034153 (Ethyl tetradecanoate)

3D SDF for HMDB0034153 (Ethyl tetradecanoate)

3D-SDF for HMDB0034153 (Ethyl tetradecanoate)

PDB for HMDB0034153 (Ethyl tetradecanoate)

3D PDB for HMDB0034153 (Ethyl tetradecanoate)

SMILES for HMDB0034153 (Ethyl tetradecanoate)

INCHI for HMDB0034153 (Ethyl tetradecanoate)

Structure for HMDB0034153 (Ethyl tetradecanoate)

3D Structure for HMDB0034153 (Ethyl tetradecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra