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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:29 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061832

Secondary Accession Numbers

HMDB61832

Metabolite Identification

Common Name

1-Acetyl-2-methylcyclopentene

Description

1-Acetyl-2-methylcyclopentene belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Structure

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

HMDB0061832
     RDKit          3D
1-Acetyl-2-methylcyclopentene
 38 38  0  0  0  0  0  0  0  0999 V2000
    2.9992    1.4773   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.4201   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.4615    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.0791    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.2642   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.6772    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -3.0828    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -0.7284    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.0741    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.6888    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.6020   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.1731   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    3.0916    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    1.0716   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    2.1631   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.7015   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -1.4160   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -0.7660    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.0364   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.0470    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -2.0189   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -1.1147   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -1.6650    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -3.6016   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.0163   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -3.6144    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.9806   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.7305    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -1.5779    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.1703    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    0.9068    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.1266   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    1.8643   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    3.3264    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    3.5798   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    3.4123    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    1.1006   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    2.0920    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HMDB0061832
     RDKit          3D
1-Acetyl-2-methylcyclopentene
 38 38  0  0  0  0  0  0  0  0999 V2000
    2.9992    1.4773   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.4201   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.4615    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.0791    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.2642   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.6772    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -3.0828    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -0.7284    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.0741    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.6888    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.6020   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.1731   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    3.0916    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    1.0716   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    2.1631   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.7015   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -1.4160   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -0.7660    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.0364   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.0470    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -2.0189   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -1.1147   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -1.6650    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -3.6016   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.0163   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -3.6144    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.9806   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.7305    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -1.5779    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.1703    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    0.9068    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.1266   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    1.8643   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    3.3264    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    3.5798   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    3.4123    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    1.1006   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    2.0920    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7   11   13                                                       
CONECT    8   13   14                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5    7   12                                                  
CONECT   12    6   11   14                                                  
CONECT   13    7    8    9                                                  
CONECT   14    8   10   12                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0061847
HETATM    1  C1  UNL     1       2.481  -1.909   1.431  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.365  -1.299   0.258  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.576  -1.327  -0.650  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.129  -0.608  -0.184  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.469   0.802  -0.534  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.362   1.695  -0.061  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.457   3.102  -0.541  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.934   1.014  -0.530  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.061   1.974  -0.676  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.194  -0.035   0.564  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.247  -1.000   0.162  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.829  -0.984  -1.017  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.636  -2.023   1.175  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.105  -0.728   0.915  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.673  -1.940   2.139  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.390  -2.410   1.746  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.239  -1.364  -1.696  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.215  -0.442  -0.451  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.185  -2.235  -0.419  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.677  -1.151  -1.067  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.505   0.871  -1.648  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.469   1.124  -0.175  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.409   1.713   1.056  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.231   3.832   0.290  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.536   3.299  -0.789  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.206   3.344  -1.389  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.740   0.466  -1.484  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.974   1.545  -0.211  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.316   2.154  -1.744  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.790   2.915  -0.154  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.518   0.562   1.441  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.590  -1.718  -1.243  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.605  -0.276  -1.802  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.713  -3.036   0.728  1.00  0.00           H  
HETATM   35  H21 UNL     1      -1.897  -2.103   1.994  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.586  -1.680   1.631  1.00  0.00           H  
HETATM   37  H23 UNL     1      -0.115  -1.803   1.049  1.00  0.00           H  
HETATM   38  H24 UNL     1       0.477  -0.343   1.886  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3    4
CONECT    3   17   18   19
CONECT    4    5   14   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24   25   26
CONECT    8    9   10   27
CONECT    9   28   29   30
CONECT   10   11   14   31
CONECT   11   12   12   13
CONECT   12   32   33
CONECT   13   34   35   36
CONECT   14   37   38
END

HMDB0061832
     RDKit          3D
1-Acetyl-2-methylcyclopentene
 38 38  0  0  0  0  0  0  0  0999 V2000
    2.9992    1.4773   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.4201   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.4615    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.0791    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.2642   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.6772    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -3.0828    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -0.7284    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.0741    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.6888    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.6020   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.1731   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    3.0916    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    1.0716   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    2.1631   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.7015   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -1.4160   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -0.7660    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.0364   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.0470    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -2.0189   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -1.1147   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -1.6650    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -3.6016   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.0163   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -3.6144    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.9806   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.7305    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -1.5779    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.1703    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    0.9068    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.1266   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    1.8643   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    3.3264    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    3.5798   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    3.4123    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    1.1006   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    2.0920    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₄

Average Molecular Weight

192.3404

Monoisotopic Molecular Weight

192.187800768

IUPAC Name

1,2-dimethyl-3,5-bis(prop-1-en-2-yl)cyclohexane

Traditional Name

1,2-dimethyl-3,5-bis(prop-1-en-2-yl)cyclohexane

CAS Registry Number

Not Available

SMILES

CC1CC(CC(C1C)C(C)=C)C(C)=C

InChI Identifier

InChI=1S/C14H24/c1-9(2)13-7-11(5)12(6)14(8-13)10(3)4/h11-14H,1,3,7-8H2,2,4-6H3

InChI Key

PLHCNOGRIXPXHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061832)

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	0.0075 g/L	ALOGPS
logP	5	ALOGPS
logP	4.58	ChemAxon
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.65 m³·mol⁻¹	ChemAxon
Polarizability	25.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.903	31661259
DarkChem	[M-H]-	142.298	31661259
DeepCCS	[M+H]+	148.747	30932474
DeepCCS	[M-H]-	146.389	30932474
DeepCCS	[M-2H]-	181.45	30932474
DeepCCS	[M+Na]+	156.988	30932474
AllCCS	[M+H]+	143.7	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	147.4	32859911
AllCCS	[M+Na]+	148.4	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	153.0	32859911
AllCCS	[M+HCOO]-	154.3	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.	6.76 minutes	32390414
Predicted by Siyang on May 30, 2022	20.6754 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.51 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Acetyl-2-methylcyclopentene	CC1CC(CC(C1C)C(C)=C)C(C)=C	1440.6	Standard polar	33892256
1-Acetyl-2-methylcyclopentene	CC1CC(CC(C1C)C(C)=C)C(C)=C	1324.6	Standard non polar	33892256
1-Acetyl-2-methylcyclopentene	CC1CC(CC(C1C)C(C)=C)C(C)=C	1323.1	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 - 1-Acetyl-2-methylcyclopentene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ba-4900000000-70af7c5149ecb5eead37	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-2-methylcyclopentene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-2-methylcyclopentene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-2-methylcyclopentene 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 - 1-Acetyl-2-methylcyclopentene 10V, Positive-QTOF	splash10-0006-0900000000-18b7b0956cffc0bd000f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 20V, Positive-QTOF	splash10-0k97-4900000000-50a5bfd1bcbd8370396d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 40V, Positive-QTOF	splash10-066r-9100000000-8619b0b270737866860a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 10V, Negative-QTOF	splash10-0006-0900000000-9fbb9b9fa5a06dcaf843	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 20V, Negative-QTOF	splash10-0006-0900000000-9b6dac0cc2dc8986b77d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 40V, Negative-QTOF	splash10-004l-0900000000-431ea0abe02c838a1434	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 10V, Positive-QTOF	splash10-0k96-0900000000-f418a0d3539656e77bd3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 20V, Positive-QTOF	splash10-0aos-5900000000-d1e2fd71f47023af2288	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 40V, Positive-QTOF	splash10-00kf-9300000000-94c79bfbf65a1762a784	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 10V, Negative-QTOF	splash10-0006-0900000000-61a20a7959cff42f2578	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 20V, Negative-QTOF	splash10-0006-0900000000-61a20a7959cff42f2578	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 40V, Negative-QTOF	splash10-000i-0900000000-81512eb346b33566ca2f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

572165

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

Wheeler JW, Evans SL, Blum MS, Torgerson RL: Cyclopentyl ketones: identification and function in Azteca ants. Science. 1975 Jan 24;187(4173):254-5. [PubMed:1111099 ]
Reddy TJ, Rawal VH: Expeditious syntheses of (+/-)-5-oxosilphiperfol-6-ene and (+/-)-silphiperfol-6-ene. Org Lett. 2000 Aug 24;2(17):2711-2. [PubMed:10990434 ]
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 1-Acetyl-2-methylcyclopentene (HMDB0061832)

MOL for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

3D MOL for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

3D SDF for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

3D-SDF for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

PDB for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

3D PDB for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

SMILES for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

INCHI for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

Structure for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

3D Structure for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra