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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:25 UTC

Update Date

2023-02-21 17:20:26 UTC

HMDB ID

HMDB0031341

Secondary Accession Numbers

HMDB31341

Metabolite Identification

Common Name

Cyclododecanone

Description

Cyclododecanone 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. Based on a literature review very few articles have been published on Cyclododecanone.

Structure

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

HMDB0031341
     RDKit          3D
Cyclododecanone
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.2535   -1.3287   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -1.4438   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.8068    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    0.7038    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.0989   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.5018   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    2.6561   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    1.5081    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    0.4420   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.8919   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.5102    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -2.4305    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -2.1988   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -1.1877    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.9752    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.2089    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.8986   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.7771   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    0.5118    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.9163    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.1273   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    3.5556    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    2.8865   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    1.9738    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.2148    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.3660   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7775   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -0.9015   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.6007   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.7029    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.0868    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -2.5635    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -3.4573    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.2254   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.8134   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HMDB0031341
     RDKit          3D
Cyclododecanone
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.2535   -1.3287   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -1.4438   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.8068    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    0.7038    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.0989   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.5018   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    2.6561   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    1.5081    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    0.4420   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.8919   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.5102    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -2.4305    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -2.1988   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -1.1877    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.9752    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.2089    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.8986   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.7771   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    0.5118    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.9163    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.1273   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    3.5556    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    2.8865   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    1.9738    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.2148    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.3660   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7775   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -0.9015   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.6007   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.7029    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.0868    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -2.5635    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -3.4573    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.2254   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.8134   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  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       2.667  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.127  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.127   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.437   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.127   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.437   4.001   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    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   12                                                       
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0031341
HETATM    1  O1  UNL     1       2.253  -1.329  -1.604  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.672  -1.444  -0.503  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.355  -0.807   0.614  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.519   0.704   0.334  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.239   1.099  -0.321  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.767   2.502  -0.153  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.720   2.656  -0.245  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.535   1.508   0.269  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.825   0.442  -0.708  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.280  -0.892  -0.196  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.512  -1.510   0.918  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.400  -2.430   0.580  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.427  -2.199  -0.590  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.415  -1.188   0.655  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.915  -0.975   1.602  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.582   1.209   1.326  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.419   0.899  -0.266  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.305   0.777  -1.385  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.454   0.512   0.246  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.114   2.916   0.815  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.219   3.127  -0.949  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.991   3.556   0.345  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.984   2.887  -1.298  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.543   1.974   0.529  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.163   1.215   1.265  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.052   0.366  -1.536  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.726   0.777  -1.354  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.388  -0.901  -0.002  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.154  -1.601  -1.078  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.055  -0.703   1.526  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.246  -2.087   1.579  1.00  0.00           H  
HETATM   32  H19 UNL     1       0.215  -2.564   1.522  1.00  0.00           H  
HETATM   33  H20 UNL     1      -0.877  -3.457   0.484  1.00  0.00           H  
HETATM   34  H21 UNL     1       0.754  -3.225  -0.982  1.00  0.00           H  
HETATM   35  H22 UNL     1      -0.176  -1.813  -1.438  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   34   35
END

HMDB0031341
     RDKit          3D
Cyclododecanone
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.2535   -1.3287   -1.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -1.4438   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.8068    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    0.7038    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.0989   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.5018   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    2.6561   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    1.5081    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    0.4420   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.8919   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.5102    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -2.4305    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -2.1988   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -1.1877    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.9752    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.2089    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.8986   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.7771   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    0.5118    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.9163    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.1273   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    3.5556    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    2.8865   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    1.9738    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.2148    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.3660   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7775   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -0.9015   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.6007   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.7029    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.0868    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -2.5635    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -3.4573    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.2254   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.8134   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂O

Average Molecular Weight

182.3025

Monoisotopic Molecular Weight

182.167065326

IUPAC Name

cyclododecanone

Traditional Name

cyclododecanone

CAS Registry Number

830-13-7

SMILES

O=C1CCCCCCCCCCC1

InChI Identifier

InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2

InChI Key

SXVPOSFURRDKBO-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: HMDB0031341)
Cell membrane (HMDB: HMDB0031341)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031341)

Source

Endogenous

Endogenous (HMDB: HMDB0031341)

Plant

Plant (HMDB: HMDB0031341)

Exogenous

Food

Food (HMDB: HMDB0031341)

Tea

Exogenous (HMDB: HMDB0031341)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	59 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	16.91 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.10	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0073 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.16	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-7.3	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	55.85 m³·mol⁻¹	ChemAxon
Polarizability	22.77 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]+	142.164	31661259
DarkChem	[M-H]-	139.219	31661259
DeepCCS	[M+H]+	151.773	30932474
DeepCCS	[M-H]-	149.172	30932474
DeepCCS	[M-2H]-	185.0	30932474
DeepCCS	[M+Na]+	160.574	30932474
AllCCS	[M+H]+	143.1	32859911
AllCCS	[M+H-H2O]+	138.9	32859911
AllCCS	[M+NH4]+	147.0	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	147.1	32859911
AllCCS	[M+Na-2H]-	148.1	32859911
AllCCS	[M+HCOO]-	149.3	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.	6.3 minutes	32390414
Predicted by Siyang on May 30, 2022	18.9701 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2348.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	619.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	229.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	380.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	727.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	781.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1779.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	469.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1504.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	572.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	647.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	541.5 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	41.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclododecanone	O=C1CCCCCCCCCCC1	1968.3	Standard polar	33892256
Cyclododecanone	O=C1CCCCCCCCCCC1	1560.6	Standard non polar	33892256
Cyclododecanone	O=C1CCCCCCCCCCC1	1569.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclododecanone,1TMS,isomer #1	C[Si](C)(C)OC1=CCCCCCCCCCC1	1663.1	Semi standard non polar	33892256
Cyclododecanone,1TMS,isomer #1	C[Si](C)(C)OC1=CCCCCCCCCCC1	1652.8	Standard non polar	33892256
Cyclododecanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCCCCCCCCC1	1917.7	Semi standard non polar	33892256
Cyclododecanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCCCCCCCCC1	1785.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)	splash10-0a4l-9100000000-9ec8a117768df777e2ed	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)	splash10-0a4l-9100000000-6fb6aedc0ad900632feb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)	splash10-052f-9100000000-ee6ff0fc7fa019b3a4b8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)	splash10-0a4l-9100000000-9ec8a117768df777e2ed	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)	splash10-0a4l-9100000000-6fb6aedc0ad900632feb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclododecanone EI-B (Non-derivatized)	splash10-052f-9100000000-ee6ff0fc7fa019b3a4b8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclododecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0900000000-a9f4fcf935bb3cc05181	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclododecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclododecanone 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 - Cyclododecanone 10V, Positive-QTOF	splash10-001i-0900000000-f61ca1da5e34653888ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 20V, Positive-QTOF	splash10-001i-2900000000-df8859761f15bb740333	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 40V, Positive-QTOF	splash10-01tc-4900000000-3185f21903c9fe45d1de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 10V, Negative-QTOF	splash10-001i-0900000000-01ddd01cec0f99522d9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 20V, Negative-QTOF	splash10-001i-0900000000-c8a3d5e29806c99ab9dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 40V, Negative-QTOF	splash10-0f6x-9800000000-aff386499599ba63e595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 10V, Positive-QTOF	splash10-0159-0900000000-972426a245d553348110	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 20V, Positive-QTOF	splash10-00lr-0900000000-70d02bd55e757acd0054	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 40V, Positive-QTOF	splash10-02t9-0900000000-2823e5cc8739171c257d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 10V, Negative-QTOF	splash10-001i-0900000000-2d87f53c30e614a48654	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 20V, Negative-QTOF	splash10-001i-0900000000-2d87f53c30e614a48654	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclododecanone 40V, Negative-QTOF	splash10-004i-0900000000-aedef7b3e1e7b2783e54	2021-09-25	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB003405

KNApSAcK ID

C00054114

Chemspider ID

12690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyclododecanone

METLIN ID

Not Available

PubChem Compound

13246

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1232391

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 Cyclododecanone (HMDB0031341)

MOL for HMDB0031341 (Cyclododecanone)

3D MOL for HMDB0031341 (Cyclododecanone)

3D SDF for HMDB0031341 (Cyclododecanone)

3D-SDF for HMDB0031341 (Cyclododecanone)

PDB for HMDB0031341 (Cyclododecanone)

3D PDB for HMDB0031341 (Cyclododecanone)

SMILES for HMDB0031341 (Cyclododecanone)

INCHI for HMDB0031341 (Cyclododecanone)

Structure for HMDB0031341 (Cyclododecanone)

3D Structure for HMDB0031341 (Cyclododecanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra