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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:07 UTC

Update Date

2023-02-21 17:28:41 UTC

HMDB ID

HMDB0041404

Secondary Accession Numbers

HMDB41404

Metabolite Identification

Common Name

2-Methylcyclododecanone

Description

2-Methylcyclododecanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-Methylcyclododecanone has been detected, but not quantified in, herbs and spices. This could make 2-methylcyclododecanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylcyclododecanone.

Structure

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

HMDB0041404
     RDKit          3D
2-Methylcyclododecanone
 38 38  0  0  0  0  0  0  0  0999 V2000
    3.5062    0.3885    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.0467    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -1.5099    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -2.1637   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -1.9817   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.6571    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.8148    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.1605   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    1.1251   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    2.0827    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    2.0056    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    2.0060   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.7313   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    0.3370   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    1.4665    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    0.2889   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.1394    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    0.2935    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.9571    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.9324   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.9606   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -3.2781   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -1.2821   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -2.9507   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -1.1652    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.6497    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.0169    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.4724    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    0.0374   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.8442   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.0438   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.6399   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    2.0386    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    3.1316   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    2.9570    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.2047    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    2.4878   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.7171   -0.2538 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  2  0
 13  2  1  0
  1 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
M  END

HMDB0041404
     RDKit          3D
2-Methylcyclododecanone
 38 38  0  0  0  0  0  0  0  0999 V2000
    3.5062    0.3885    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.0467    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -1.5099    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -2.1637   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -1.9817   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.6571    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.8148    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.1605   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    1.1251   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    2.0827    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    2.0056    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    2.0060   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.7313   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    0.3370   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    1.4665    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    0.2889   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.1394    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    0.2935    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.9571    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.9324   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.9606   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -3.2781   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -1.2821   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -2.9507   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -1.1652    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.6497    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.0169    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.4724    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    0.0374   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.8442   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.0438   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.6399   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    2.0386    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    3.1316   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    2.9570    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.2047    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    2.4878   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.7171   -0.2538 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  2  0
 13  2  1  0
  1 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
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       0.357   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.127  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.127   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.437   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.127   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.437   4.001   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    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    1   10   13                                                  
CONECT   13   11   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0041404
HETATM    1  C1  UNL     1       3.506   0.389   0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.022  -0.047   0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.890  -1.510   0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.974  -2.164  -0.754  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.486  -1.982  -0.570  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.948  -1.657   0.800  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.156  -0.815   0.938  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.729  -0.160  -0.245  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.163   1.125  -0.707  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.728   2.083   0.330  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.245   2.006   0.687  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.666   2.006  -0.478  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.322   0.731  -0.815  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.275   0.337  -1.949  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.500   1.467   0.363  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.876   0.289  -0.917  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.095  -0.139   0.870  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.753   0.294   1.258  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.708  -1.957   1.221  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.920  -1.932  -0.041  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.265  -1.961  -1.826  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.201  -3.278  -0.669  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.837  -1.282  -1.356  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.999  -2.951  -0.870  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.144  -1.165   1.429  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.065  -2.650   1.339  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.050  -0.017   1.735  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.964  -1.472   1.390  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.826   0.037  -0.018  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.803  -0.844  -1.138  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.326   1.044  -1.456  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.966   1.640  -1.322  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.296   2.039   1.275  1.00  0.00           H  
HETATM   34  H20 UNL     1      -1.868   3.132  -0.055  1.00  0.00           H  
HETATM   35  H21 UNL     1      -0.073   2.957   1.283  1.00  0.00           H  
HETATM   36  H22 UNL     1      -0.024   1.205   1.379  1.00  0.00           H  
HETATM   37  H23 UNL     1       0.196   2.488  -1.379  1.00  0.00           H  
HETATM   38  H24 UNL     1       1.524   2.717  -0.254  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   13   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   14
END

HMDB0041404
     RDKit          3D
2-Methylcyclododecanone
 38 38  0  0  0  0  0  0  0  0999 V2000
    3.5062    0.3885    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.0467    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -1.5099    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -2.1637   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -1.9817   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.6571    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.8148    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.1605   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    1.1251   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    2.0827    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    2.0056    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    2.0060   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.7313   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    0.3370   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    1.4665    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    0.2889   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.1394    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    0.2935    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.9571    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.9324   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.9606   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -3.2781   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -1.2821   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -2.9507   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -1.1652    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.6497    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.0169    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.4724    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    0.0374   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.8442   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.0438   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    1.6399   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    2.0386    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    3.1316   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    2.9570    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.2047    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    2.4878   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.7171   -0.2538 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  2  0
 13  2  1  0
  1 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-cyclododecanone	HMDB

Chemical Formula

C₁₃H₂₄O

Average Molecular Weight

196.3291

Monoisotopic Molecular Weight

196.18271539

IUPAC Name

2-methylcyclododecan-1-one

Traditional Name

2-methylcyclododecan-1-one

CAS Registry Number

16837-94-8

SMILES

CC1CCCCCCCCCCC1=O

InChI Identifier

InChI=1S/C13H24O/c1-12-10-8-6-4-2-3-5-7-9-11-13(12)14/h12H,2-11H2,1H3

InChI Key

JJUNXABENLJLAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041404)
Cell membrane (HMDB: HMDB0041404)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041404)

Source

Exogenous

Exogenous (HMDB: HMDB0041404)

Food

Food (HMDB: HMDB0041404)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041404)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041404)

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	6.68 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	0.0024 g/L	ALOGPS
logP	4.65	ALOGPS
logP	4.7	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.43 m³·mol⁻¹	ChemAxon
Polarizability	24.46 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]+	146.526	31661259
DarkChem	[M-H]-	143.59	31661259
DeepCCS	[M+H]+	152.768	30932474
DeepCCS	[M-H]-	148.916	30932474
DeepCCS	[M-2H]-	186.314	30932474
DeepCCS	[M+Na]+	161.788	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.4	32859911
AllCCS	[M+NH4]+	151.4	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	153.2	32859911
AllCCS	[M+Na-2H]-	154.2	32859911
AllCCS	[M+HCOO]-	155.3	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.	6.4 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2083 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2571.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	670.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	245.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	397.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	456.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	810.4 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	832.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1823.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	507.6 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	1613.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	600.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	491.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	660.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	576.2 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	17.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylcyclododecanone	CC1CCCCCCCCCCC1=O	2038.9	Standard polar	33892256
2-Methylcyclododecanone	CC1CCCCCCCCCCC1=O	1541.8	Standard non polar	33892256
2-Methylcyclododecanone	CC1CCCCCCCCCCC1=O	1580.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylcyclododecanone,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CCCCCCCCCC1	1740.3	Semi standard non polar	33892256
2-Methylcyclododecanone,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CCCCCCCCCC1	1726.5	Standard non polar	33892256
2-Methylcyclododecanone,1TMS,isomer #2	CC1CCCCCCCCCC=C1O[Si](C)(C)C	1706.3	Semi standard non polar	33892256
2-Methylcyclododecanone,1TMS,isomer #2	CC1CCCCCCCCCC=C1O[Si](C)(C)C	1698.4	Standard non polar	33892256
2-Methylcyclododecanone,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCC1	1979.1	Semi standard non polar	33892256
2-Methylcyclododecanone,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCC1	1885.0	Standard non polar	33892256
2-Methylcyclododecanone,1TBDMS,isomer #2	CC1CCCCCCCCCC=C1O[Si](C)(C)C(C)(C)C	1963.3	Semi standard non polar	33892256
2-Methylcyclododecanone,1TBDMS,isomer #2	CC1CCCCCCCCCC=C1O[Si](C)(C)C(C)(C)C	1806.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylcyclododecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0900000000-0e5f749fbe28f1f0a6f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylcyclododecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylcyclododecanone 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 - 2-Methylcyclododecanone 10V, Positive-QTOF	splash10-0002-0900000000-985718219e35222d4d30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 20V, Positive-QTOF	splash10-0002-0900000000-8aedc24e7fbc2e6dbaf7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 40V, Positive-QTOF	splash10-004i-0900000000-a34959a6dae85989bb5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 10V, Negative-QTOF	splash10-0002-0900000000-fbc0b019ec1b870990fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 20V, Negative-QTOF	splash10-0002-0900000000-6b0f09590eb7905e3da2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 40V, Negative-QTOF	splash10-004j-0900000000-a91e6883988032febf46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 10V, Negative-QTOF	splash10-0002-0900000000-95583d313ba2d4ace4b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 20V, Negative-QTOF	splash10-0002-0900000000-95583d313ba2d4ace4b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 40V, Negative-QTOF	splash10-0006-0900000000-3a00b7a52d79552ebcbe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 10V, Positive-QTOF	splash10-002b-0900000000-36399401dc76b253c3c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 20V, Positive-QTOF	splash10-004i-0900000000-e3cd01084575fbd40cf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 40V, Positive-QTOF	splash10-03fr-0900000000-c9cc2c9aff24d5089239	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB021343

KNApSAcK ID

Not Available

Chemspider ID

473095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

543426

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1892081

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 2-Methylcyclododecanone (HMDB0041404)

MOL for HMDB0041404 (2-Methylcyclododecanone)

3D MOL for HMDB0041404 (2-Methylcyclododecanone)

3D SDF for HMDB0041404 (2-Methylcyclododecanone)

3D-SDF for HMDB0041404 (2-Methylcyclododecanone)

PDB for HMDB0041404 (2-Methylcyclododecanone)

3D PDB for HMDB0041404 (2-Methylcyclododecanone)

SMILES for HMDB0041404 (2-Methylcyclododecanone)

INCHI for HMDB0041404 (2-Methylcyclododecanone)

Structure for HMDB0041404 (2-Methylcyclododecanone)

3D Structure for HMDB0041404 (2-Methylcyclododecanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra