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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:11:26 UTC

Update Date

2022-03-07 02:57:02 UTC

HMDB ID

HMDB0041501

Secondary Accession Numbers

HMDB41501

Metabolite Identification

Common Name

Isopentadecane

Description

Isopentadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Isopentadecane has been detected, but not quantified in, alcoholic beverages and fruits. This could make isopentadecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isopentadecane.

Structure

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

HMDB0041501
     RDKit          3D
Isopentadecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.7286    0.1924   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -0.9615    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.5001    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.0538   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.3892    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.8536   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.2935   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    0.2375    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.9639   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.6259   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.0216   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -0.9237   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.3146    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.0157   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    0.9375    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.2980   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    1.1159    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.0524   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -1.8528   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -1.2241    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    0.3783    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -1.2972    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    0.7559   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.9074   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -0.4664    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.2171    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572    1.6780   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    0.0073   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    2.1118    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    1.7835   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7196    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -0.1014    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -1.4365   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -1.6947    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    0.0217   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -1.5940   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    0.1875   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    0.9512   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -1.8467   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.1267    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -1.0545    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -0.1707   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.9607   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -0.8210   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    1.8470    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    0.8763    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    1.1089    1.7199 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
 13 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
 14 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

HMDB0041501
     RDKit          3D
Isopentadecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.7286    0.1924   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -0.9615    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.5001    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.0538   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.3892    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.8536   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.2935   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    0.2375    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.9639   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.6259   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.0216   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -0.9237   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.3146    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.0157   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    0.9375    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.2980   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    1.1159    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.0524   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -1.8528   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -1.2241    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    0.3783    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -1.2972    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    0.7559   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.9074   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -0.4664    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.2171    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572    1.6780   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    0.0073   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    2.1118    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    1.7835   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7196    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -0.1014    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -1.4365   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -1.6947    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    0.0217   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -1.5940   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    0.1875   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    0.9512   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -1.8467   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.1267    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -1.0545    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -0.1707   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.9607   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -0.8210   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    1.8470    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    0.8763    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    1.1089    1.7199 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
 13 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
 14 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                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4    1    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    2    3   14                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0041501
HETATM    1  C1  UNL     1       6.729   0.192  -0.535  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.092  -0.962   0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.758  -0.500   0.742  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.833  -0.054  -0.374  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.528   0.389   0.255  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.540   0.854  -0.791  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.250   1.293  -0.181  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.466   0.238   0.599  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.826  -0.964  -0.222  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.732  -0.626  -1.382  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.025  -0.022  -0.958  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.837  -0.924  -0.060  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.132  -0.315   0.362  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.957  -0.016  -0.870  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.967   0.937   1.180  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.194   0.298  -1.521  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.534   1.116   0.060  1.00  0.00           H  
HETATM   18  H3  UNL     1       7.807   0.052  -0.694  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.988  -1.853  -0.441  1.00  0.00           H  
HETATM   20  H5  UNL     1       6.731  -1.224   1.062  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.948   0.378   1.402  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.264  -1.297   1.315  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.282   0.756  -0.974  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.646  -0.907  -1.048  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.113  -0.466   0.832  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.694   1.217   0.969  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.957   1.678  -1.369  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.350   0.007  -1.470  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.506   2.112   0.555  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.395   1.784  -0.932  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.359   0.720   1.061  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.198  -0.101   1.420  1.00  0.00           H  
HETATM   33  H18 UNL     1       0.118  -1.436  -0.555  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.326  -1.695   0.439  1.00  0.00           H  
HETATM   35  H20 UNL     1      -1.253   0.022  -2.125  1.00  0.00           H  
HETATM   36  H21 UNL     1      -1.956  -1.594  -1.896  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.621   0.187  -1.866  1.00  0.00           H  
HETATM   38  H23 UNL     1      -2.810   0.951  -0.451  1.00  0.00           H  
HETATM   39  H24 UNL     1      -4.066  -1.847  -0.630  1.00  0.00           H  
HETATM   40  H25 UNL     1      -3.241  -1.127   0.853  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.676  -1.055   0.974  1.00  0.00           H  
HETATM   42  H27 UNL     1      -7.027  -0.171  -0.627  1.00  0.00           H  
HETATM   43  H28 UNL     1      -5.745   0.961  -1.314  1.00  0.00           H  
HETATM   44  H29 UNL     1      -5.698  -0.821  -1.615  1.00  0.00           H  
HETATM   45  H30 UNL     1      -4.850   1.847   0.523  1.00  0.00           H  
HETATM   46  H31 UNL     1      -4.165   0.876   1.923  1.00  0.00           H  
HETATM   47  H32 UNL     1      -5.931   1.109   1.720  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   15   41
CONECT   14   42   43   44
CONECT   15   45   46   47
END

HMDB0041501
     RDKit          3D
Isopentadecane
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.7286    0.1924   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -0.9615    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.5001    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.0538   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.3892    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.8536   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.2935   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    0.2375    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.9639   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.6259   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.0216   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -0.9237   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.3146    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.0157   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    0.9375    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.2980   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    1.1159    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.0524   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -1.8528   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -1.2241    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    0.3783    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -1.2972    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    0.7559   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.9074   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -0.4664    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.2171    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572    1.6780   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    0.0073   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    2.1118    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    1.7835   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7196    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -0.1014    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -1.4365   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -1.6947    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    0.0217   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -1.5940   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    0.1875   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    0.9512   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -1.8467   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.1267    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -1.0545    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -0.1707   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.9607   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -0.8210   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    1.8470    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    0.8763    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    1.1089    1.7199 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
 13 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
 14 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
2-Methyl-tetradecane	HMDB
C13-16 Isoparaffin	HMDB
C13-16-iso-Alkanes	HMDB

Chemical Formula

C₁₅H₃₂

Average Molecular Weight

212.4146

Monoisotopic Molecular Weight

212.250401024

IUPAC Name

2-methyltetradecane

Traditional Name

2-methyltetradecane

CAS Registry Number

1560-95-8

SMILES

CCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C15H32/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h15H,4-14H2,1-3H3

InChI Key

KUVMKLCGXIYSNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041501)

Cellular substructure

Membrane (HMDB: HMDB0041501)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041501)

Source

Exogenous

Food

Food (HMDB: HMDB0041501)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0041501)

Not Available

Nutrient (HMDB: HMDB0041501)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-8.3 °C	Not Available
Boiling Point	261.00 to 262.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0033 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.194 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.0e-05 g/L	ALOGPS
logP	8.27	ALOGPS
logP	6.97	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	11	ChemAxon
Refractivity	70.76 m³·mol⁻¹	ChemAxon
Polarizability	30.94 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]+	156.739	31661259
DarkChem	[M-H]-	155.105	31661259
DeepCCS	[M+H]+	162.664	30932474
DeepCCS	[M-H]-	158.644	30932474
DeepCCS	[M-2H]-	196.436	30932474
DeepCCS	[M+Na]+	172.099	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.7	32859911
AllCCS	[M+NH4]+	167.4	32859911
AllCCS	[M+Na]+	168.3	32859911
AllCCS	[M-H]-	165.0	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	168.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopentadecane	CCCCCCCCCCCCC(C)C	1463.2	Standard polar	33892256
Isopentadecane	CCCCCCCCCCCCC(C)C	1464.6	Standard non polar	33892256
Isopentadecane	CCCCCCCCCCCCC(C)C	1469.1	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 - Isopentadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9700000000-b06adf092e686713e791	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentadecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentadecane 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 - Isopentadecane 10V, Positive-QTOF	splash10-03di-0190000000-68d427b754640324bec6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 20V, Positive-QTOF	splash10-08fr-9650000000-ee8c389572889aa61ed1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 40V, Positive-QTOF	splash10-0a4l-9000000000-b38334c450b5fd672c94	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 10V, Negative-QTOF	splash10-03di-0090000000-c9f122edfe7eeef22137	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 20V, Negative-QTOF	splash10-03di-0090000000-ce5c856385aff91ecd72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 40V, Negative-QTOF	splash10-06r2-7910000000-020009403ba800900377	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 10V, Negative-QTOF	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 20V, Negative-QTOF	splash10-03di-0090000000-3e54a297cd20416e2d03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 40V, Negative-QTOF	splash10-03di-5960000000-f580b9d53fb9ca9fc0e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 10V, Positive-QTOF	splash10-08mr-9030000000-06fb9baef8ced491faac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 20V, Positive-QTOF	splash10-0abi-9000000000-c88de6cc51686a75bc55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecane 40V, Positive-QTOF	splash10-052f-9000000000-0c1e4a19b98ac6d8a26f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021473

KNApSAcK ID

C00055633

Chemspider ID

14533

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15268

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1466691

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 Isopentadecane (HMDB0041501)

MOL for HMDB0041501 (Isopentadecane)

3D MOL for HMDB0041501 (Isopentadecane)

3D SDF for HMDB0041501 (Isopentadecane)

3D-SDF for HMDB0041501 (Isopentadecane)

PDB for HMDB0041501 (Isopentadecane)

3D PDB for HMDB0041501 (Isopentadecane)

SMILES for HMDB0041501 (Isopentadecane)

INCHI for HMDB0041501 (Isopentadecane)

Structure for HMDB0041501 (Isopentadecane)

3D Structure for HMDB0041501 (Isopentadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra