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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:32:47 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029811

Secondary Accession Numbers

HMDB29811

Metabolite Identification

Common Name

Ethyl hexadecanoate

Description

Ehtyl hexadecanoate is the ester formed by the condensation of hexadecanoic acid and ethanol. Ethyl hexadecanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Ethyl hexadecanoate can be found in alcoholic beverages. It is also present in various fruits, e.g. apricot, sour cherry, grapefruit, bilberry, guava fruit, melon, pineapple, Chinese quince, ceriman (Monstera deliciosa) etc. As well as in crispbread, clary sage, blackcurrant buds, wines, rice bran, plum brandy, fruit brandy, Bourbon vanilla, beans and salted/pickled plum.

Structure

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

HMDB0029811
     RDKit          3D
Ethyl hexadecanoate
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.0406    1.9370    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808    1.0838    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    1.3170    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.4145    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -1.0261    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -1.5888    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.5978   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.3647   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -0.7121   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.5013   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.7951   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.5502   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    0.3035    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.4532    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -0.8925    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.3272    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    0.9994    1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.7509   -0.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    1.9073   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081    1.7944   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1014    1.4932   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0845    2.0520    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    2.9575    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560    0.0202    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    1.2897    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    2.3580    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899    1.0375   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.7062    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    0.6463    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -1.5776    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -1.3081    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -2.6955    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -1.1551   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -2.1915    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -2.2017   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    0.2343   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.3696    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.3254   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    0.2364   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.5191    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.0310    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -2.3683   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -2.4696    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    0.0494   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   -0.7932   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.2545   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.5540    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -1.3411    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    0.1993    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688   -1.4450    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -1.5912   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    2.0588   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    2.8290   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974    2.2113    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319    2.3471   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    0.7554   -0.9434 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
M  END


  Mrv1652305271900112D          

 20 19  0  0  0  0            999 V2000
    4.9983   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029811

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3

> <INCHI_KEY>
XIRNKXNNONJFQO-UHFFFAOYSA-N

> <FORMULA>
C18H36O2

> <MOLECULAR_WEIGHT>
284.4772

> <EXACT_MASS>
284.271530396

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4782686296278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl hexadecanoate

> <ALOGPS_LOGP>
7.78

> <JCHEM_LOGP>
6.759284788333334

> <ALOGPS_LOGS>
-6.71

> <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>
86.60129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl palmitate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029811
     RDKit          3D
Ethyl hexadecanoate
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.0406    1.9370    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808    1.0838    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    1.3170    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.4145    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -1.0261    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -1.5888    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.5978   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.3647   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -0.7121   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.5013   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.7951   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.5502   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    0.3035    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.4532    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -0.8925    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.3272    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    0.9994    1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.7509   -0.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    1.9073   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081    1.7944   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1014    1.4932   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0845    2.0520    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    2.9575    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560    0.0202    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    1.2897    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    2.3580    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899    1.0375   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.7062    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    0.6463    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -1.5776    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -1.3081    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -2.6955    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -1.1551   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -2.1915    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -2.2017   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    0.2343   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.3696    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.3254   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    0.2364   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.5191    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.0310    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -2.3683   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -2.4696    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    0.0494   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   -0.7932   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.2545   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.5540    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -1.3411    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    0.1993    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688   -1.4450    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -1.5912   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    2.0588   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    2.8290   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974    2.2113    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319    2.3471   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    0.7554   -0.9434 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  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  O   UNK     0       9.330  -0.768   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.330   0.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.999   1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.665   0.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.331   1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.999   0.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.665   1.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.331   0.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.331   0.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.665   1.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.999   0.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.331   1.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.665   0.768   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.999   1.538   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.333   0.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.664   1.538   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.664   1.538   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.999  -1.538   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.665  -0.768   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19    1   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0029811
HETATM    1  C1  UNL     1      -7.041   1.937   0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.281   1.084   0.989  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.790   1.317   0.954  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.147   0.415   1.957  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.373  -1.026   1.720  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.969  -1.589   0.436  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.600  -1.598  -0.070  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.866  -0.365  -0.371  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.478  -0.712  -0.944  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.370  -1.501  -0.014  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.698  -1.795  -0.655  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.424  -0.550  -1.015  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.665   0.303   0.188  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.460  -0.453   1.210  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.814  -0.892   0.700  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.563   0.327   0.312  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.160   0.999   1.186  1.00  0.00           O  
HETATM   18  O2  UNL     1       5.624   0.751  -0.997  1.00  0.00           O  
HETATM   19  C17 UNL     1       6.343   1.907  -1.312  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.808   1.794  -0.940  1.00  0.00           C  
HETATM   21  H1  UNL     1      -7.101   1.493  -0.995  1.00  0.00           H  
HETATM   22  H2  UNL     1      -8.084   2.052   0.420  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.608   2.958   0.025  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.456   0.020   0.696  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.675   1.290   2.006  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.508   2.358   1.111  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.390   1.037  -0.055  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.586   0.706   2.995  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.093   0.646   2.084  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.895  -1.578   2.607  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.473  -1.308   1.887  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.317  -2.696   0.376  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.673  -1.155  -0.377  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.950  -2.191   0.660  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.611  -2.202  -1.044  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.335   0.234  -1.214  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.741   0.370   0.438  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.666  -1.325  -1.847  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.050   0.236  -1.199  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.070  -2.519   0.202  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.556  -1.031   0.974  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.477  -2.368  -1.615  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.284  -2.470   0.009  1.00  0.00           H  
HETATM   44  H24 UNL     1       1.899   0.049  -1.806  1.00  0.00           H  
HETATM   45  H25 UNL     1       3.416  -0.793  -1.483  1.00  0.00           H  
HETATM   46  H26 UNL     1       3.192   1.254  -0.111  1.00  0.00           H  
HETATM   47  H27 UNL     1       1.674   0.554   0.644  1.00  0.00           H  
HETATM   48  H28 UNL     1       2.907  -1.341   1.552  1.00  0.00           H  
HETATM   49  H29 UNL     1       3.595   0.199   2.111  1.00  0.00           H  
HETATM   50  H30 UNL     1       5.369  -1.445   1.501  1.00  0.00           H  
HETATM   51  H31 UNL     1       4.650  -1.591  -0.143  1.00  0.00           H  
HETATM   52  H32 UNL     1       6.294   2.059  -2.409  1.00  0.00           H  
HETATM   53  H33 UNL     1       5.887   2.829  -0.856  1.00  0.00           H  
HETATM   54  H34 UNL     1       7.997   2.211   0.057  1.00  0.00           H  
HETATM   55  H35 UNL     1       8.432   2.347  -1.672  1.00  0.00           H  
HETATM   56  H36 UNL     1       8.165   0.755  -0.943  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   52   53
CONECT   20   54   55   56
END

HMDB0029811
     RDKit          3D
Ethyl hexadecanoate
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.0406    1.9370    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808    1.0838    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    1.3170    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.4145    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -1.0261    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -1.5888    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.5978   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.3647   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -0.7121   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.5013   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.7951   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.5502   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    0.3035    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.4532    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -0.8925    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.3272    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    0.9994    1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.7509   -0.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    1.9073   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081    1.7944   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1014    1.4932   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0845    2.0520    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    2.9575    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560    0.0202    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    1.2897    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    2.3580    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899    1.0375   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.7062    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    0.6463    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -1.5776    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -1.3081    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -2.6955    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -1.1551   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -2.1915    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -2.2017   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    0.2343   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.3696    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.3254   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    0.2364   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.5191    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.0310    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -2.3683   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -2.4696    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    0.0494   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   -0.7932   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.2545   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.5540    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -1.3411    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    0.1993    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688   -1.4450    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -1.5912   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    2.0588   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    2.8290   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974    2.2113    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319    2.3471   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    0.7554   -0.9434 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl cetylate	ChEBI
Ethyl palmitate	ChEBI
Palmitic acid ethyl ester	ChEBI
WE(2:0/16:0)	ChEBI
Ethyl cetylic acid	Generator
Ethyl palmitic acid	Generator
Palmitate ethyl ester	Generator
Ethyl hexadecanoic acid	Generator
Ethyl hexadecanoate (ethyl palmitate)	HMDB
Ethyl N-hexadecanoate	HMDB
Ethylpalmitate	HMDB
FEMA 2451	HMDB
Hexadecanoic acid, ethyl ester	HMDB
HEXADECANOIC ACID,ethyl ester MFC18 H36 O2	HMDB
Palmitic acid, ethyl ester	HMDB
Palmitic acid, ethyl ester (8ci)	HMDB

Chemical Formula

C₁₈H₃₆O₂

Average Molecular Weight

284.4772

Monoisotopic Molecular Weight

284.271530396

IUPAC Name

ethyl hexadecanoate

Traditional Name

ethyl palmitate

CAS Registry Number

628-97-7

SMILES

CCCCCCCCCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3

InChI Key

XIRNKXNNONJFQO-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

palmitate ester (CHEBI:84932 )
long-chain fatty acid ethyl ester (CHEBI:84932 )
Wax monoesters (LMFA07010471 )

Ontology

Cytoplasm (HMDB: HMDB0029811)
Cell membrane (HMDB: HMDB0029811)

Biofluid or Excreta

Feces (HMDB: HMDB0029811)
Urine (HMDB: HMDB0029811)

Excreta

Biofluid or Excreta

Feces (PMID: 21386183)

Cellular substructure

Extracellular (HMDB: HMDB0029811)
Membrane (HMDB: HMDB0029811)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029811)

Source

Endogenous

Endogenous (HMDB: HMDB0029811)

Plant

Animal

Animal (HMDB: HMDB0029811)

Exogenous

Food

Food (HMDB: HMDB0029811)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Herb

Herbs and Spices (FooDB: FOOD00866)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Pome

Asian pear (FooDB: FOOD00291)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Berry

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

Pulse

Pulses (FooDB: FOOD00867)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029811)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029811)

Cellular process

Cell signaling (HMDB: HMDB0029811)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029811)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	24 °C	Not Available
Boiling Point	192.00 to 193.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0037 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.918 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.6e-05 g/L	ALOGPS
logP	7.78	ALOGPS
logP	6.76	ChemAxon
logS	-6.7	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	16	ChemAxon
Refractivity	86.6 m³·mol⁻¹	ChemAxon
Polarizability	38.48 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]+	175.866	31661259
DarkChem	[M-H]-	175.15	31661259
DeepCCS	[M+H]+	176.549	30932474
DeepCCS	[M-H]-	172.731	30932474
DeepCCS	[M-2H]-	209.675	30932474
DeepCCS	[M+Na]+	185.524	30932474
AllCCS	[M+H]+	182.5	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.2	32859911
AllCCS	[M+Na]+	186.0	32859911
AllCCS	[M-H]-	180.1	32859911
AllCCS	[M+Na-2H]-	181.6	32859911
AllCCS	[M+HCOO]-	183.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC	2269.9	Standard polar	33892256
Ethyl hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC	1974.1	Standard non polar	33892256
Ethyl hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC	2008.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ethyl hexadecanoate EI-B (Non-derivatized)	splash10-000i-9200000000-620335ecb09ad3c053f6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl hexadecanoate EI-B (Non-derivatized)	splash10-000i-9200000000-620335ecb09ad3c053f6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-06s9-5960000000-3181c6fd6435886a28ea	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl hexadecanoate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 10V, Positive-QTOF	splash10-000i-0190000000-f87c9aa17439038812c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 20V, Positive-QTOF	splash10-000j-8790000000-7ca53fdf004c6a8ab238	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 40V, Positive-QTOF	splash10-052f-9810000000-39f0ffe4abac10b9892e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 10V, Negative-QTOF	splash10-001r-1090000000-cce2e3f22b944faecb62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 20V, Negative-QTOF	splash10-0019-3090000000-7de379cb735459430019	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 40V, Negative-QTOF	splash10-0a4v-9040000000-b5e1971498e1acfc5559	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 10V, Positive-QTOF	splash10-000i-2190000000-92544f45d1c345dbce4b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 20V, Positive-QTOF	splash10-059i-9440000000-7922c49150533de7e139	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-4b8f54a76de060865045	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 10V, Negative-QTOF	splash10-000i-0090000000-cb5cfec98987927126d8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 20V, Negative-QTOF	splash10-000i-2090000000-92a81d3289cc135c4d6a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl hexadecanoate 40V, Negative-QTOF	splash10-0006-9130000000-a624c2c4e58d500ed668	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Normal	21386183	details

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

FDB001022

KNApSAcK ID

C00050455

Chemspider ID

11860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12366

PDB ID

Not Available

ChEBI ID

84932

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1008251

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 hexadecanoate (HMDB0029811)

MOL for HMDB0029811 (Ethyl hexadecanoate)

3D MOL for HMDB0029811 (Ethyl hexadecanoate)

3D SDF for HMDB0029811 (Ethyl hexadecanoate)

3D-SDF for HMDB0029811 (Ethyl hexadecanoate)

PDB for HMDB0029811 (Ethyl hexadecanoate)

3D PDB for HMDB0029811 (Ethyl hexadecanoate)

SMILES for HMDB0029811 (Ethyl hexadecanoate)

INCHI for HMDB0029811 (Ethyl hexadecanoate)

Structure for HMDB0029811 (Ethyl hexadecanoate)

3D Structure for HMDB0029811 (Ethyl hexadecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra