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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:40:51 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031082

Secondary Accession Numbers

HMDB31082

Metabolite Identification

Common Name

1-Pentadecene

Description

1-Pentadecene, also known as pentadec-1-ene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. 1-Pentadecene is an unbranched fifteen-carbon alkene with one double bond between C-1 and C-2. These compounds contain one or more double or triple bonds. Thus, 1-pentadecene is considered to be a hydrocarbon lipid molecule. 1-Pentadecene is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 1-Pentadecene is found, on average, in the highest concentration within safflowers. 1-Pentadecene has also been detected, but not quantified, in burdocks and watermelons. This could make 1-pentadecene a potential biomarker for the consumption of these foods.

Structure

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

HMDB0031082
     RDKit          3D
1-Pentadecene
 45 44  0  0  0  0  0  0  0  0999 V2000
    3.6494    2.4306    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.8028   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.5319   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.2147    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.6773    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -1.6269   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.1158   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -1.0026   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.6335   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.5175   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -1.2299   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -0.5292   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385    0.4798    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    1.7183    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    2.4972   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.1201    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    3.3785   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    2.2950   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.1124   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    0.7480   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -1.1038    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    0.4147    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -1.3030    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.1114    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -2.4885   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -1.0724   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -2.6295    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -2.8913   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.4966   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.2961    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.2832   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.1757    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.0082   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    0.1327    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -1.8834    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.0221   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -1.3452   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -0.0985   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    0.8519    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.0248    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    2.4107    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    1.6503    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    3.2839   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    1.8761   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    2.9986   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
M  END

HMDB0031082
     RDKit          3D
1-Pentadecene
 45 44  0  0  0  0  0  0  0  0999 V2000
    3.6494    2.4306    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.8028   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.5319   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.2147    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.6773    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -1.6269   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.1158   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -1.0026   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.6335   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.5175   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -1.2299   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -0.5292   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385    0.4798    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    1.7183    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    2.4972   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.1201    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    3.3785   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    2.2950   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.1124   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    0.7480   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -1.1038    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    0.4147    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -1.3030    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.1114    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -2.4885   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -1.0724   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -2.6295    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -2.8913   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.4966   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.2961    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.2832   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.1757    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.0082   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    0.1327    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -1.8834    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.0221   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -1.3452   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -0.0985   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    0.8519    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.0248    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    2.4107    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    1.6503    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    3.2839   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    1.8761   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    2.9986   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.408   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.074   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.741   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.407   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.072   4.001   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   15                                                       
CONECT   15   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0031082
HETATM    1  C1  UNL     1       3.649   2.431   0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.285   1.803  -0.912  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.015   0.532  -0.759  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.773  -0.215   0.497  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.363  -0.677   0.625  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.968  -1.627  -0.510  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.546  -2.116  -0.361  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.528  -1.003  -0.377  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.842  -1.634  -0.229  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.924  -0.517  -0.240  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.204  -1.230  -0.092  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.480  -0.529  -0.092  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.839   0.480   0.909  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.019   1.718   1.017  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.984   2.497  -0.291  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.563   2.120   1.069  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.130   3.378  -0.184  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.253   2.295  -1.909  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.800  -0.112  -1.638  1.00  0.00           H  
HETATM   20  H5  UNL     1       6.128   0.748  -0.811  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.448  -1.104   0.493  1.00  0.00           H  
HETATM   22  H7  UNL     1       5.034   0.415   1.382  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.289  -1.303   1.552  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.625   0.111   0.749  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.660  -2.488  -0.531  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.099  -1.072  -1.452  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.505  -2.630   0.643  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.331  -2.891  -1.107  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.623  -0.497  -1.363  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.685  -0.296   0.445  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.062  -2.283  -1.090  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.910  -2.176   0.710  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.776  -0.008  -1.208  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.601   0.133   0.579  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.102  -1.883   0.841  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.214  -2.022  -0.914  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.287  -1.345  -0.082  1.00  0.00           H  
HETATM   38  H23 UNL     1      -4.636  -0.099  -1.134  1.00  0.00           H  
HETATM   39  H24 UNL     1      -5.881   0.852   0.619  1.00  0.00           H  
HETATM   40  H25 UNL     1      -5.043   0.025   1.917  1.00  0.00           H  
HETATM   41  H26 UNL     1      -4.641   2.411   1.700  1.00  0.00           H  
HETATM   42  H27 UNL     1      -3.025   1.650   1.416  1.00  0.00           H  
HETATM   43  H28 UNL     1      -3.202   3.284  -0.148  1.00  0.00           H  
HETATM   44  H29 UNL     1      -3.700   1.876  -1.142  1.00  0.00           H  
HETATM   45  H30 UNL     1      -4.931   2.999  -0.490  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   43   44   45
END

HMDB0031082
     RDKit          3D
1-Pentadecene
 45 44  0  0  0  0  0  0  0  0999 V2000
    3.6494    2.4306    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.8028   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.5319   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.2147    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.6773    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -1.6269   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.1158   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -1.0026   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.6335   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.5175   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -1.2299   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -0.5292   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385    0.4798    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    1.7183    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    2.4972   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.1201    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    3.3785   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    2.2950   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.1124   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    0.7480   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -1.1038    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    0.4147    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -1.3030    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.1114    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -2.4885   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -1.0724   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -2.6295    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -2.8913   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.4966   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.2961    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.2832   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.1757    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.0082   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    0.1327    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -1.8834    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.0221   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -1.3452   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -0.0985   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    0.8519    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.0248    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    2.4107    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    1.6503    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    3.2839   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    1.8761   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    2.9986   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pentadecene	ChEBI
Pentadec-1-ene	HMDB

Chemical Formula

C₁₅H₃₀

Average Molecular Weight

210.3987

Monoisotopic Molecular Weight

210.23475096

IUPAC Name

pentadec-1-ene

Traditional Name

1-pentadecene

CAS Registry Number

13360-61-7

SMILES

CCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3

InChI Key

PJLHTVIBELQURV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkene (CHEBI:77506 )
Hydrocarbons (LMFA11000327 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031082)

Excreta

Biofluid or Excreta

Feces (PMID: 21494609)

Cellular substructure

Membrane (HMDB: HMDB0031082)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031082)

Source

Endogenous

Endogenous (HMDB: HMDB0031082)

Plant

Plant (HMDB: HMDB0031082)
Cucurbitaceae (HMDB: HMDB0031082)

Exogenous

Food

Food (HMDB: HMDB0031082)

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Gourd

Watermelon (FooDB: FOOD00052)

Vegetable

Root vegetable

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Biological role

antitumor (HMDB: HMDB0031082)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-2.8 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0038 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.8e-05 g/L	ALOGPS
logP	7.7	ALOGPS
logP	6.83	ChemAxon
logS	-6.5	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	70.86 m³·mol⁻¹	ChemAxon
Polarizability	30.26 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]+	155.263	31661259
DarkChem	[M-H]-	155.638	31661259
DeepCCS	[M+H]+	161.066	30932474
DeepCCS	[M-H]-	157.796	30932474
DeepCCS	[M-2H]-	194.818	30932474
DeepCCS	[M+Na]+	170.435	30932474
AllCCS	[M+H]+	163.0	32859911
AllCCS	[M+H-H2O]+	159.5	32859911
AllCCS	[M+NH4]+	166.3	32859911
AllCCS	[M+Na]+	167.2	32859911
AllCCS	[M-H]-	163.4	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	166.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Pentadecene	CCCCCCCCCCCCCC=C	1562.7	Standard polar	33892256
1-Pentadecene	CCCCCCCCCCCCCC=C	1498.7	Standard non polar	33892256
1-Pentadecene	CCCCCCCCCCCCCC=C	1489.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-Pentadecene CI-B (Non-derivatized)	splash10-06r2-9730000000-8374242367c2058d6c2d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Pentadecene CI-B (Non-derivatized)	splash10-06r2-9730000000-8374242367c2058d6c2d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pentadecene GC-MS (Non-derivatized) - 70eV, Positive	splash10-059m-9500000000-a2911696a777e97475c0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pentadecene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pentadecene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-2416b90fd0fb0999a2f4	2015-03-01	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 - 1-Pentadecene 10V, Positive-QTOF	splash10-03di-0190000000-3a9fd28abab0a8b0e318	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 20V, Positive-QTOF	splash10-03di-6970000000-81bd38232ec2f60934a8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 40V, Positive-QTOF	splash10-052f-9200000000-1080d8befe46cc5473b9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 10V, Negative-QTOF	splash10-0a4i-0090000000-85a2bf57b14fbab1c545	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 20V, Negative-QTOF	splash10-0a4i-0090000000-87d212b1d3eb4af3d7ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 40V, Negative-QTOF	splash10-0a4l-6920000000-8bcf27bdad984244a1f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 10V, Positive-QTOF	splash10-08mj-9120000000-8d08f36a1bf6ca3acfa4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 20V, Positive-QTOF	splash10-0avi-9000000000-d52d54cb290647e805c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 40V, Positive-QTOF	splash10-052f-9000000000-6cb849d8119c0ca7ba0e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 10V, Negative-QTOF	splash10-0a4i-0090000000-bd0150d0eedd7bd86e56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 20V, Negative-QTOF	splash10-0a4i-0090000000-bd0150d0eedd7bd86e56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentadecene 40V, Negative-QTOF	splash10-0aor-4940000000-3029d3dd3f8926b0e9db	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003087

KNApSAcK ID

C00053661

Chemspider ID

24142

KEGG Compound ID

Not Available

BioCyc ID

CPD-14227

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25913

PDB ID

Not Available

ChEBI ID

77506

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1156051

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Pentadecene (HMDB0031082)

MOL for HMDB0031082 (1-Pentadecene)

3D MOL for HMDB0031082 (1-Pentadecene)

3D SDF for HMDB0031082 (1-Pentadecene)

3D-SDF for HMDB0031082 (1-Pentadecene)

PDB for HMDB0031082 (1-Pentadecene)

3D PDB for HMDB0031082 (1-Pentadecene)

SMILES for HMDB0031082 (1-Pentadecene)

INCHI for HMDB0031082 (1-Pentadecene)

Structure for HMDB0031082 (1-Pentadecene)

3D Structure for HMDB0031082 (1-Pentadecene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra