MiMeDB: Showing metabocard for Ethyl hexadecanoate (MMDBc0033398)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:54 UTC

Update Date

2024-09-28 05:19:29 UTC

Metabolite ID

MMDBc0033398

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>
MMDBc0033398

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₈H₃₆O₂

Average Mass

284.4772

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9200000000-620335ecb09ad3c053f6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9200000000-620335ecb09ad3c053f6	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06s9-5960000000-3181c6fd6435886a28ea	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0190000000-f87c9aa17439038812c4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-8790000000-7ca53fdf004c6a8ab238	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9810000000-39f0ffe4abac10b9892e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-1090000000-cce2e3f22b944faecb62	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-3090000000-7de379cb735459430019	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4v-9040000000-b5e1971498e1acfc5559	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2190000000-92544f45d1c345dbce4b	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9440000000-7922c49150533de7e139	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-4b8f54a76de060865045	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-cb5cfec98987927126d8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2090000000-92a81d3289cc135c4d6a	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9130000000-a624c2c4e58d500ed668	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
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	Plant	Matricaria recutita	FooDB	DUKE
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	Essential oil	Coriandrum sativum	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

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
Human Feces	Detected but not Quantified						Newborn (0-30 days old)	Both	Normal	HMDB	21386183

External Links

HMDB ID

HMDB0029811

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

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 hexadecanoate (MMDBc0033398)

MOL for #<Metabolite:0x00007fdb46bf8488>

3D MOL for #<Metabolite:0x00007fdb46bf8488>

3D SDF for #<Metabolite:0x00007fdb46bf8488>

3D-SDF for #<Metabolite:0x00007fdb46bf8488>

PDB for #<Metabolite:0x00007fdb46bf8488>

3D PDB for #<Metabolite:0x00007fdb46bf8488>

SMILES for #<Metabolite:0x00007fdb46bf8488>

INCHI for #<Metabolite:0x00007fdb46bf8488>

Structure for #<Metabolite:0x00007fdb46bf8488>

3D Structure for #<Metabolite:0x00007fdb46bf8488>