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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:34:07 UTC

Update Date

2022-03-07 03:17:37 UTC

HMDB ID

HMDB0059870

Secondary Accession Numbers

HMDB59870

Metabolite Identification

Common Name

Ethyl pentadecanoate

Description

Ethyl pentadecanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl pentadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0059870
     RDKit          3D
Ethyl pentadecanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.6000    1.4383    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5562    0.2271    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -0.1896    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -1.3735    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -2.0767   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.4943   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -0.3364   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1154   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.9478   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.3708   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.8235   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.4993   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    1.7787   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    1.6232    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.6607    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.0279    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    0.4876    2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -0.4314    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8902   -0.0105    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    2.3279    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2231    1.1958    3.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    1.7213    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231   -0.6148    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    0.4908    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    0.7158    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.4053    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797   -1.1812   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -2.1411    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.5651    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -3.0422   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -2.3158   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -1.3121   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    0.5916   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.6109    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    0.5252   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    0.9612   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.8524   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -1.2714   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -1.1474   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.0532   -3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    1.1030   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.6938   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.0958    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.2725   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    2.5354   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.1076   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    2.6229    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.3289    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -1.4781    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -0.3642    3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168    1.0395    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.1069    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -0.7167    0.3553 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END


  Mrv0541 02241221392D          

 19 18  0  0  0  0            999 V2000
    9.3770   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059870

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3

> <INCHI_KEY>
PTEYJUIKYIKULL-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3533856835556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl pentadecanoate

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
6.3147161233333335

> <ALOGPS_LOGS>
-6.45

> <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>
82.0003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059870
     RDKit          3D
Ethyl pentadecanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.6000    1.4383    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5562    0.2271    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -0.1896    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -1.3735    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -2.0767   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.4943   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -0.3364   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1154   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.9478   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.3708   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.8235   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.4993   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    1.7787   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    1.6232    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.6607    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.0279    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    0.4876    2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -0.4314    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8902   -0.0105    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    2.3279    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2231    1.1958    3.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    1.7213    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231   -0.6148    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    0.4908    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    0.7158    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.4053    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797   -1.1812   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -2.1411    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.5651    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -3.0422   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -2.3158   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -1.3121   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    0.5916   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.6109    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    0.5252   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    0.9612   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.8524   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -1.2714   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -1.1474   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.0532   -3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    1.1030   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.6938   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.0958    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.2725   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    2.5354   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.1076   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    2.6229    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.3289    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -1.4781    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -0.3642    3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168    1.0395    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.1069    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -0.7167    0.3553 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      17.504 -11.646   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.504 -10.106   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.170  -9.336   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.836 -10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.503  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.837  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.171 -10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.838 -10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.172  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.506 -10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.173 -10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.507  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.841 -10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.842  -9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.175 -10.106   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0059870
HETATM    1  C1  UNL     1      -6.600   1.438   2.240  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.556   0.227   1.353  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.078  -0.190   1.110  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.106  -1.373   0.240  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.906  -2.077  -0.176  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.833  -1.494  -0.976  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.086  -0.336  -0.409  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.968   0.115  -1.359  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.038  -0.948  -1.633  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.076  -0.371  -2.572  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.783   0.823  -2.000  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.518   0.499  -0.707  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.173   1.779  -0.255  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.938   1.623   1.013  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.039   0.661   0.981  1.00  0.00           C  
HETATM   16  O1  UNL     1       5.412  -0.028   0.015  1.00  0.00           O  
HETATM   17  O2  UNL     1       5.762   0.488   2.166  1.00  0.00           O  
HETATM   18  C16 UNL     1       6.853  -0.431   2.223  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.890  -0.011   1.214  1.00  0.00           C  
HETATM   20  H1  UNL     1      -7.009   2.328   1.704  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.223   1.196   3.124  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.606   1.721   2.605  1.00  0.00           H  
HETATM   23  H4  UNL     1      -7.123  -0.615   1.781  1.00  0.00           H  
HETATM   24  H5  UNL     1      -7.036   0.491   0.389  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.594   0.716   0.773  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.704  -0.405   2.137  1.00  0.00           H  
HETATM   27  H8  UNL     1      -5.780  -1.181  -0.672  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.757  -2.141   0.794  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.408  -2.565   0.749  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.268  -3.042  -0.699  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.046  -2.316  -1.106  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.119  -1.312  -2.056  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.673   0.592  -0.266  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.661  -0.611   0.570  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.445   0.525  -2.268  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.474   0.961  -0.844  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.357  -1.852  -2.113  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.535  -1.271  -0.697  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.818  -1.147  -2.837  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.596  -0.053  -3.511  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.576   1.103  -2.737  1.00  0.00           H  
HETATM   42  H23 UNL     1       1.135   1.694  -1.896  1.00  0.00           H  
HETATM   43  H24 UNL     1       1.838   0.096   0.071  1.00  0.00           H  
HETATM   44  H25 UNL     1       3.291  -0.273  -0.881  1.00  0.00           H  
HETATM   45  H26 UNL     1       2.377   2.535  -0.074  1.00  0.00           H  
HETATM   46  H27 UNL     1       3.880   2.108  -1.044  1.00  0.00           H  
HETATM   47  H28 UNL     1       4.359   2.623   1.291  1.00  0.00           H  
HETATM   48  H29 UNL     1       3.244   1.329   1.843  1.00  0.00           H  
HETATM   49  H30 UNL     1       6.513  -1.478   2.062  1.00  0.00           H  
HETATM   50  H31 UNL     1       7.287  -0.364   3.239  1.00  0.00           H  
HETATM   51  H32 UNL     1       7.717   1.039   0.893  1.00  0.00           H  
HETATM   52  H33 UNL     1       8.924  -0.107   1.631  1.00  0.00           H  
HETATM   53  H34 UNL     1       7.845  -0.717   0.355  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   49   50
CONECT   19   51   52   53
END

HMDB0059870
     RDKit          3D
Ethyl pentadecanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.6000    1.4383    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5562    0.2271    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -0.1896    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -1.3735    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -2.0767   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.4943   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -0.3364   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1154   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.9478   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.3708   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.8235   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.4993   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    1.7787   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    1.6232    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.6607    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.0279    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    0.4876    2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -0.4314    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8902   -0.0105    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    2.3279    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2231    1.1958    3.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    1.7213    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231   -0.6148    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    0.4908    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    0.7158    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.4053    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797   -1.1812   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -2.1411    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -2.5651    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -3.0422   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -2.3158   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -1.3121   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    0.5916   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.6109    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    0.5252   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    0.9612   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.8524   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -1.2714   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -1.1474   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.0532   -3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    1.1030   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.6938   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.0958    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.2725   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    2.5354   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.1076   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    2.6229    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.3289    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -1.4781    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -0.3642    3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168    1.0395    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.1069    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -0.7167    0.3553 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl pentadecanoic acid	Generator

Chemical Formula

C₁₇H₃₄O₂

Average Molecular Weight

270.4507

Monoisotopic Molecular Weight

270.255880332

IUPAC Name

ethyl pentadecanoate

Traditional Name

ethyl pentadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3

InChI Key

PTEYJUIKYIKULL-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0059870)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0059870)

Source

Endogenous

Endogenous (HMDB: HMDB0059870)

Animal

Animal (HMDB: HMDB0059870)

Exogenous

Food

Food (HMDB: HMDB0059870)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Fruit

Berry

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

Exogenous (HMDB: HMDB0059870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0059870)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0059870)

Lipid metabolism pathway (HMDB: HMDB0059870)

Biochemical process

Lipid transport (HMDB: HMDB0059870)

Role

Biological role

Energy source (HMDB: HMDB0059870)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.6e-05 g/L	ALOGPS
logP	7.24	ALOGPS
logP	6.31	ChemAxon
logS	-6.4	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	15	ChemAxon
Refractivity	82 m³·mol⁻¹	ChemAxon
Polarizability	36.35 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]+	172.609	31661259
DarkChem	[M-H]-	171.246	31661259
DeepCCS	[M+H]+	171.922	30932474
DeepCCS	[M-H]-	168.108	30932474
DeepCCS	[M-2H]-	205.322	30932474
DeepCCS	[M+Na]+	181.026	30932474
AllCCS	[M+H]+	177.6	32859911
AllCCS	[M+H-H2O]+	174.6	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	176.3	32859911
AllCCS	[M+Na-2H]-	177.6	32859911
AllCCS	[M+HCOO]-	179.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.18 minutes	32390414
Predicted by Siyang on May 30, 2022	26.0622 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3224.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	840.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	306.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	475.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	590.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1109.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1069.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2362.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	670.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2106.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	868.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	580.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	811.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	719.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl pentadecanoate	CCCCCCCCCCCCCCC(=O)OCC	2159.9	Standard polar	33892256
Ethyl pentadecanoate	CCCCCCCCCCCCCCC(=O)OCC	1876.9	Standard non polar	33892256
Ethyl pentadecanoate	CCCCCCCCCCCCCCC(=O)OCC	1909.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl pentadecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mn-5930000000-61df306ff90596616fbd	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl pentadecanoate 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 pentadecanoate 10V, Positive-QTOF	splash10-00di-0190000000-d6eef36dc016aaeb3070	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 20V, Positive-QTOF	splash10-0092-8980000000-17ac777d275a65ac1329	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 40V, Positive-QTOF	splash10-052f-9500000000-2a2279c3a6de94c6471f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 10V, Negative-QTOF	splash10-01b9-1090000000-5c9ba72f4dffa3a32595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 20V, Negative-QTOF	splash10-00xs-4190000000-45b236b22e29617f0b2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 40V, Negative-QTOF	splash10-0005-9220000000-2b5f6363f93823aab2fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 10V, Positive-QTOF	splash10-00di-3190000000-206c5fd2f533bc21bbeb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 20V, Positive-QTOF	splash10-0ab9-9310000000-ef01d18b7d198ed86b92	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-f7dce45e09b0e33d37b2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 10V, Negative-QTOF	splash10-00di-0090000000-57829d632253dc359d73	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 20V, Negative-QTOF	splash10-00di-1090000000-07ab748ab4745f6ec14d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl pentadecanoate 40V, Negative-QTOF	splash10-0006-9220000000-c6a68443c650aa8903f0	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005197

KNApSAcK ID

Not Available

Chemspider ID

35512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38762

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl pentadecanoate (HMDB0059870)

MOL for HMDB0059870 (Ethyl pentadecanoate)

3D MOL for HMDB0059870 (Ethyl pentadecanoate)

3D SDF for HMDB0059870 (Ethyl pentadecanoate)

3D-SDF for HMDB0059870 (Ethyl pentadecanoate)

PDB for HMDB0059870 (Ethyl pentadecanoate)

3D PDB for HMDB0059870 (Ethyl pentadecanoate)

SMILES for HMDB0059870 (Ethyl pentadecanoate)

INCHI for HMDB0059870 (Ethyl pentadecanoate)

Structure for HMDB0059870 (Ethyl pentadecanoate)

3D Structure for HMDB0059870 (Ethyl pentadecanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra