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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-03-07 21:34:58 UTC

Update Date

2022-03-07 03:17:37 UTC

HMDB ID

HMDB0059886

Secondary Accession Numbers

HMDB59886

Metabolite Identification

Common Name

Pentadecane

Description

Pentadecane, also known as CH3-[CH2]13-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, pentadecane is considered to be a hydrocarbon lipid molecule. A straight-chain alkane with 15 carbon atoms. Pentadecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pentadecane is an alkane and waxy tasting compound. Outside of the human body, Pentadecane has been detected, but not quantified in, several different foods, such as pepper (c. annuum), papaya, pepper (c. frutescens), green bell peppers, and lemons. This could make pentadecane a potential biomarker for the consumption of these foods. Pentadecane is a potentially toxic compound. Pentadecane, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.

Structure

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

HMDB0059886
     RDKit          3D
Pentadecane
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.5950   -1.3193    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -0.9668   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942    0.0483   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693    0.4600   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    1.4535   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    1.0422    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -0.1135    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    0.1184   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.3321    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.5610   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.3678   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    0.0696    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -1.0763    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -1.1058    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -1.1360   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4832   -0.6402    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8918   -2.3894    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.1406    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -1.9013   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -0.6066   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    0.9628    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -0.3030    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    0.9711   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -0.4057   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    1.7755   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    2.3703   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    1.9061    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    0.7935    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.3095    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -1.0673    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.7611   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.4007   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    2.2192    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    1.2800    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.7233   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    2.4065   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.4548   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.6636   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -0.0810    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.9817    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.1983    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -2.0222    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -2.0477    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.2897    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -1.9186   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -1.4681   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -0.1842   -1.9689 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
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END

HMDB0059886
     RDKit          3D
Pentadecane
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.5950   -1.3193    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -0.9668   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942    0.0483   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693    0.4600   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    1.4535   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    1.0422    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -0.1135    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    0.1184   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.3321    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.5610   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.3678   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    0.0696    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -1.0763    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -1.1058    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -1.1360   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4832   -0.6402    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8918   -2.3894    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.1406    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -1.9013   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -0.6066   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    0.9628    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -0.3030    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    0.9711   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -0.4057   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    1.7755   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    2.3703   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    1.9061    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    0.7935    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.3095    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -1.0673    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.7611   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.4007   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    2.2192    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    1.2800    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.7233   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    2.4065   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.4548   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.6636   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -0.0810    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.9817    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.1983    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -2.0222    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -2.0477    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.2897    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -1.9186   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -1.4681   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -0.1842   -1.9689 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
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0059886
HETATM    1  C1  UNL     1      -6.595  -1.319   0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.506  -0.967  -0.675  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.594   0.048  -0.022  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.469   0.460  -0.949  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.602   1.454  -0.271  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.941   1.042   0.976  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.018  -0.114   0.914  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.141   0.118  -0.043  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.963   1.332   0.388  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.096   1.561  -0.547  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.063   0.368  -0.631  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.659   0.070   0.702  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.578  -1.076   0.810  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.817  -1.106   0.006  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.667  -1.136  -1.481  1.00  0.00           C  
HETATM   16  H1  UNL     1      -7.483  -0.640   0.209  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.892  -2.389   0.232  1.00  0.00           H  
HETATM   18  H3  UNL     1      -6.207  -1.141   1.335  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.919  -1.901  -0.858  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.951  -0.607  -1.605  1.00  0.00           H  
HETATM   21  H6  UNL     1      -5.207   0.963   0.147  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.259  -0.303   0.948  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.968   0.971  -1.806  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.940  -0.406  -1.382  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.817   1.775  -1.020  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.205   2.370  -0.096  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.399   1.906   1.412  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.734   0.793   1.743  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.555  -0.310   1.905  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.483  -1.067   0.604  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.774  -0.761  -0.142  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.293   0.401  -1.045  1.00  0.00           H  
HETATM   33  H18 UNL     1       0.263   2.219   0.286  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.319   1.280   1.415  1.00  0.00           H  
HETATM   35  H20 UNL     1       1.750   1.723  -1.597  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.718   2.407  -0.187  1.00  0.00           H  
HETATM   37  H22 UNL     1       2.534  -0.455  -1.102  1.00  0.00           H  
HETATM   38  H23 UNL     1       3.908   0.664  -1.304  1.00  0.00           H  
HETATM   39  H24 UNL     1       2.799  -0.081   1.413  1.00  0.00           H  
HETATM   40  H25 UNL     1       4.178   0.982   1.096  1.00  0.00           H  
HETATM   41  H26 UNL     1       4.885  -1.198   1.898  1.00  0.00           H  
HETATM   42  H27 UNL     1       4.003  -2.022   0.608  1.00  0.00           H  
HETATM   43  H28 UNL     1       6.376  -2.048   0.318  1.00  0.00           H  
HETATM   44  H29 UNL     1       6.540  -0.290   0.279  1.00  0.00           H  
HETATM   45  H30 UNL     1       6.383  -1.919  -1.888  1.00  0.00           H  
HETATM   46  H31 UNL     1       4.673  -1.468  -1.783  1.00  0.00           H  
HETATM   47  H32 UNL     1       5.950  -0.184  -1.969  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   45   46   47
END

HMDB0059886
     RDKit          3D
Pentadecane
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.5950   -1.3193    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -0.9668   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942    0.0483   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693    0.4600   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    1.4535   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    1.0422    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -0.1135    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    0.1184   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.3321    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.5610   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.3678   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    0.0696    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -1.0763    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -1.1058    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -1.1360   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4832   -0.6402    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8918   -2.3894    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.1406    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -1.9013   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -0.6066   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    0.9628    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -0.3030    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    0.9711   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -0.4057   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    1.7755   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    2.3703   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    1.9061    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    0.7935    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.3095    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -1.0673    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.7611   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.4007   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    2.2192    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    1.2800    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.7233   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    2.4065   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.4548   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.6636   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -0.0810    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.9817    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.1983    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -2.0222    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -2.0477    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.2897    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -1.9186   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -1.4681   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -0.1842   -1.9689 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
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]13-CH3	ChEBI
N-Pentadecane	ChEBI
Pentadekan	ChEBI

Chemical Formula

C₁₅H₃₂

Average Molecular Weight

212.4146

Monoisotopic Molecular Weight

212.250401024

IUPAC Name

pentadecane

Traditional Name

pentadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3

InChI Key

YCOZIPAWZNQLMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:28897 )
Hydrocarbons (C08388 )
Hydrocarbons (LMFA11000006 )
an alkane (CPD-7946 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0059886)
Cell membrane (HMDB: HMDB0059886)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 21494609)

Source

Exogenous

Exogenous (HMDB: HMDB0059886)

Pepper (Spice) (FooDB: FOOD00139)
Allspice (FooDB: FOOD00287)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Tropical fruit

Papaya (FooDB: FOOD00041)

Pome

Asian pear (FooDB: FOOD00291)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Gourd

Watermelon (FooDB: FOOD00052)

Process

Not Available

Role

Not Available

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	3.6e-05 g/L	ALOGPS
logP	8.17	ALOGPS
logP	7.13	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	70.82 m³·mol⁻¹	ChemAxon
Polarizability	31.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.383	31661259
DarkChem	[M-H]-	156.182	31661259
DeepCCS	[M+H]+	160.667	30932474
DeepCCS	[M-H]-	156.776	30932474
DeepCCS	[M-2H]-	194.432	30932474
DeepCCS	[M+Na]+	170.094	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	161.0	32859911
AllCCS	[M+NH4]+	167.7	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	163.5	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	166.6	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.	10.5 minutes	32390414
Predicted by Siyang on May 30, 2022	27.4939 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3152.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	973.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	355.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	623.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1188.1 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	1194.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	165.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2486.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	736.9 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	2191.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	953.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	695.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	980.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	760.6 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentadecane	CCCCCCCCCCCCCCC	1510.9	Standard polar	33892256
Pentadecane	CCCCCCCCCCCCCCC	1501.8	Standard non polar	33892256
Pentadecane	CCCCCCCCCCCCCCC	1501.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Pentadecane GC-MS (Non-derivatized)	splash10-00dr-9100000000-452a2a67d79fe39993f4	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentadecane EI-B (Non-derivatized)	splash10-0a4l-9000000000-32f5cf10a7d32e3cb81f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentadecane CI-B (Non-derivatized)	splash10-00dr-9310000000-1f5cf48a39fb43b9e383	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentadecane EI-B (Non-derivatized)	splash10-052f-9000000000-d5a220c9089d2bec52c2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentadecane EI-B (Non-derivatized)	splash10-052f-9000000000-02e5634c0c5383d948e0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentadecane EI-B (Non-derivatized)	splash10-0ab9-9000000000-f9490927a6ba7e26d9de	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentadecane CI-B (Non-derivatized)	splash10-03di-7390000000-f509a4515ba26bf8afce	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentadecane GC-MS (Non-derivatized)	splash10-00dr-9100000000-452a2a67d79fe39993f4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9700000000-e3df9cb24977e297d781	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentadecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-a10927ade9b16f4b45f7	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 10V, Positive-QTOF	splash10-03di-0090000000-adff04b56f884fdb9599	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 20V, Positive-QTOF	splash10-03di-6590000000-4be3c5d5250705d0dae5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 40V, Positive-QTOF	splash10-052f-9200000000-7f373aa3427210cef22c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 10V, Negative-QTOF	splash10-03di-0090000000-19c1bce08715cbc15510	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 20V, Negative-QTOF	splash10-03di-0090000000-dad82816aaf0289d21a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 40V, Negative-QTOF	splash10-03dj-6920000000-846615eefa013fbb3a17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 10V, Positive-QTOF	splash10-03di-8490000000-dce3c98653bd39c5e5f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 20V, Positive-QTOF	splash10-0ab9-9000000000-5a1018761eb140e8c4fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 40V, Positive-QTOF	splash10-052f-9000000000-91e1f893d952c6592755	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 10V, Negative-QTOF	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 20V, Negative-QTOF	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecane 40V, Negative-QTOF	splash10-03di-3690000000-a413dc902fa03b396eb1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Feces
Saliva

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	Adult (>18 years old)	Not Specified	Normal	21494609	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24657864	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Celiac disease	24657864	details

Associated Disorders and Diseases

Disease References

Celiac disease
Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Pentadecane

METLIN ID

Not Available

PubChem Compound

12391

PDB ID

Not Available

ChEBI ID

28897

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

Not Available

Showing metabocard for Pentadecane (HMDB0059886)

MOL for HMDB0059886 (Pentadecane)

3D MOL for HMDB0059886 (Pentadecane)

3D SDF for HMDB0059886 (Pentadecane)

3D-SDF for HMDB0059886 (Pentadecane)

PDB for HMDB0059886 (Pentadecane)

3D PDB for HMDB0059886 (Pentadecane)

SMILES for HMDB0059886 (Pentadecane)

INCHI for HMDB0059886 (Pentadecane)

Structure for HMDB0059886 (Pentadecane)

3D Structure for HMDB0059886 (Pentadecane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra