MiMeDB: Showing metabocard for ethyl myristate (MMDBc0005464)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:03:45 UTC

Update Date

2024-09-29 03:29:07 UTC

Metabolite ID

MMDBc0005464

Metabolite Identification

Common Name

ethyl myristate

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>
MMDBc0005464

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₆H₃₂O₂

Average Mass

256.4241

Monoisotopic Mass

256.240230268

IUPAC Name

ethyl tetradecanoate

Traditional Name

ethylmyristate

CAS Registry Number

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gi-5930000000-3357fabfe956456d6c5b	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	splash10-0a4i-0090000000-47a0c7af1b4d60537562	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-232b53077b82fcb95899	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0901-8960000000-350c59a220eb3f4f128c	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-621168cb154d09a0ed3b	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1090000000-4ab18376c85d4cb07c37	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4190000000-adf607e781f3e031a5c5	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4m-9220000000-73cae91d9bda3fc7f309	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-5290000000-5a116561886e1a98401f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9210000000-2ef85e4729b4b7ebf958	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-2705e511ab5febf61b12	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-9252ffbbbfd322a68a0c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2090000000-c89a586a623d58ff513c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9220000000-640e209c4a620673a038	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Metabolic reconstruction; Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	Pablo Est√©vez, M Luisa Gil and Elena Falqu√©. Effects of seven yeast strains on the volatile composition of Palomino wines. International Journal of Food Science & Technology, 2004, 39, Issue 1, p.61-69. https://doi.org/10.1046/j.0950-5423.2003.00755.x
Plant	Essential oil	Origanum majorana	FooDB	DUKE
Plant	Fruit	Coriandrum sativum	FooDB	DUKE
Plant	Juice	Rubus	FooDB	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf
Plant	Fruit	Pyrus pyrifolia	FooDB	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus serotina). J. Agrie. Food Chem. 1992, 40, 1925-1929
Plant	Fruit	Psidium guajava	FooDB	DUKE
Plant	Rhizome essent. oil	Zingiber officinale	FooDB	DUKE
Plant	Fruit	Rubus	FooDB	Dimitris N. Georgilopoulos and Annie N. Gallois. Volatile flavour compounds in heated blackberry juices. Z LebensmUnters Forsch (1987) 185:299-306
Plant	Essential oil	Coriandrum sativum	FooDB	DUKE

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

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0034153

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

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 myristate (MMDBc0005464)

MOL for #<Metabolite:0x00007fdb3451fce0>

3D MOL for #<Metabolite:0x00007fdb3451fce0>

3D SDF for #<Metabolite:0x00007fdb3451fce0>

3D-SDF for #<Metabolite:0x00007fdb3451fce0>

PDB for #<Metabolite:0x00007fdb3451fce0>

3D PDB for #<Metabolite:0x00007fdb3451fce0>

SMILES for #<Metabolite:0x00007fdb3451fce0>

INCHI for #<Metabolite:0x00007fdb3451fce0>

Structure for #<Metabolite:0x00007fdb3451fce0>

3D Structure for #<Metabolite:0x00007fdb3451fce0>