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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:56:28 UTC

Update Date

2021-09-26 22:58:51 UTC

HMDB ID

HMDB0248526

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione

Description

2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione, also known as 2,2'-methylenebis(1,3-cyclohexanedione), belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Based on a literature review a significant number of articles have been published on 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0248526
     RDKit          3D
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione
 33 34  0  0  0  0  0  0  0  0999 V2000
    1.2088   -2.2994    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -1.4586   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.2572   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.1087    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.0728    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    0.7950   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    1.6381   -1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.5044   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.6397   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -0.4345   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -0.6963   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.5508   -1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.0986   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.4990    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.1237    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    0.9431    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.8651   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -2.0712    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.2716   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    0.4847    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.0020    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    2.0962    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.0592    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -0.9220   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.6861   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    0.0431   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.1713    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.0219   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -0.5254   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    1.1858    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.4128    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    0.6577    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    2.2068    1.7858 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8  2  1  0
 16 10  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END

  Mrv1652309112103562D          

 17 18  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248526

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCC(=O)C1CC1C(=O)CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h8-9H,1-7H2

> <INCHI_KEY>
ILUMEPMGPCKGHH-UHFFFAOYSA-N

> <FORMULA>
C13H16O4

> <MOLECULAR_WEIGHT>
236.267

> <EXACT_MASS>
236.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.277796765996065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.8194997956666668

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.198850095644563

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.361347051985286

> <JCHEM_PKA_STRONGEST_BASIC>
-7.254737731685413

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
60.627

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248526
     RDKit          3D
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione
 33 34  0  0  0  0  0  0  0  0999 V2000
    1.2088   -2.2994    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -1.4586   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.2572   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.1087    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.0728    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    0.7950   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    1.6381   -1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.5044   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.6397   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -0.4345   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -0.6963   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.5508   -1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.0986   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.4990    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.1237    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    0.9431    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.8651   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -2.0712    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.2716   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    0.4847    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.0020    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    2.0962    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.0592    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -0.9220   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.6861   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    0.0431   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.1713    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.0219   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -0.5254   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    1.1858    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.4128    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    0.6577    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    2.2068    1.7858 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8  2  1  0
 16 10  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.199   0.161   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    1                                                       
CONECT    9    5   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0248526
HETATM    1  O1  UNL     1       1.209  -2.299   0.294  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.833  -1.459  -0.287  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.315  -1.257  -0.099  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.595   0.109   0.483  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.453   1.073   0.238  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.816   0.795  -1.057  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.818   1.638  -1.911  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.195  -0.504  -1.278  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.255  -0.640  -1.348  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.102  -0.435  -0.168  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.530  -0.696  -0.618  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.707  -1.551  -1.418  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.637   0.099  -0.061  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.377   0.499   1.372  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.026   1.124   1.585  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.185   0.943   0.376  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.617   1.865  -0.117  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.768  -2.071   0.494  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.741  -1.272  -1.122  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.527   0.485   0.024  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.740   0.002   1.558  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.876   2.096   0.231  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.737   1.059   1.087  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.591  -0.922  -2.280  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.476  -1.686  -1.729  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.629   0.043  -2.157  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.951  -1.171   0.656  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.855   1.022  -0.654  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.557  -0.525  -0.103  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.180   1.186   1.724  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.427  -0.413   2.017  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.527   0.658   2.484  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.175   2.207   1.786  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7    8
CONECT    8    9   24
CONECT    9   10   25   26
CONECT   10   11   16   27
CONECT   11   12   12   13
CONECT   13   14   28   29
CONECT   14   15   30   31
CONECT   15   16   32   33
CONECT   16   17   17
END

HMDB0248526
     RDKit          3D
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione
 33 34  0  0  0  0  0  0  0  0999 V2000
    1.2088   -2.2994    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -1.4586   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.2572   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.1087    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.0728    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    0.7950   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    1.6381   -1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.5044   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.6397   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -0.4345   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -0.6963   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.5508   -1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.0986   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.4990    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.1237    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    0.9431    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.8651   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -2.0712    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.2716   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    0.4847    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.0020    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    2.0962    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.0592    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -0.9220   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.6861   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    0.0431   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.1713    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.0219   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -0.5254   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    1.1858    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.4128    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    0.6577    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    2.2068    1.7858 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8  2  1  0
 16 10  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,2'-Methylenebis(1,3-cyclohexanedione)	HMDB

Chemical Formula

C₁₃H₁₆O₄

Average Molecular Weight

236.267

Monoisotopic Molecular Weight

236.104858995

IUPAC Name

2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione

Traditional Name

2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione

CAS Registry Number

Not Available

SMILES

O=C1CCCC(=O)C1CC1C(=O)CCCC1=O

InChI Identifier

InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h8-9H,1-7H2

InChI Key

ILUMEPMGPCKGHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Cyclic ketone
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	1.39	ALOGPS
logP	1.82	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.36	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.63 m³·mol⁻¹	ChemAxon
Polarizability	24.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	152.137	30932474
DeepCCS	[M-H]-	149.779	30932474
DeepCCS	[M-2H]-	184.595	30932474
DeepCCS	[M+Na]+	160.195	30932474
AllCCS	[M+H]+	154.3	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	158.9	32859911
AllCCS	[M-H]-	157.5	32859911
AllCCS	[M+Na-2H]-	157.5	32859911
AllCCS	[M+HCOO]-	157.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione	O=C1CCCC(=O)C1CC1C(=O)CCCC1=O	2950.0	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione	O=C1CCCC(=O)C1CC1C(=O)CCCC1=O	2260.7	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione	O=C1CCCC(=O)C1CC1C(=O)CCCC1=O	2195.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TMS,isomer #1	C[Si](C)(C)OC1=C(CC2C(=O)CCCC2=O)C(=O)CCC1	2234.6	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TMS,isomer #1	C[Si](C)(C)OC1=C(CC2C(=O)CCCC2=O)C(=O)CCC1	2144.1	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TMS,isomer #1	C[Si](C)(C)OC1=C(CC2C(=O)CCCC2=O)C(=O)CCC1	2886.8	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCCC1=O	2267.0	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCCC1=O	2152.4	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCCC1=O	2830.9	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #1	C[Si](C)(C)OC1=C(CC2=C(O[Si](C)(C)C)CCCC2=O)C(=O)CCC1	2291.3	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #1	C[Si](C)(C)OC1=C(CC2=C(O[Si](C)(C)C)CCCC2=O)C(=O)CCC1	2346.1	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #1	C[Si](C)(C)OC1=C(CC2=C(O[Si](C)(C)C)CCCC2=O)C(=O)CCC1	2802.7	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1CC1=C(O[Si](C)(C)C)CCCC1=O	2299.6	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1CC1=C(O[Si](C)(C)C)CCCC1=O	2334.8	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1CC1=C(O[Si](C)(C)C)CCCC1=O	2784.4	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #3	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1C(=O)CCCC1=O	2268.9	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #3	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1C(=O)CCCC1=O	2318.0	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #3	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1C(=O)CCCC1=O	2788.1	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #4	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1CC1C(=O)CCCC1=O	2259.9	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #4	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1CC1C(=O)CCCC1=O	2304.9	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #4	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1CC1C(=O)CCCC1=O	2774.9	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #5	C[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCC=C1O[Si](C)(C)C	2278.9	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #5	C[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCC=C1O[Si](C)(C)C	2320.7	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TMS,isomer #5	C[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCC=C1O[Si](C)(C)C	2781.0	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1=C(O[Si](C)(C)C)CCCC1=O	2323.1	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1=C(O[Si](C)(C)C)CCCC1=O	2475.4	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1=C(O[Si](C)(C)C)CCCC1=O	2682.9	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #2	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1CC1=C(O[Si](C)(C)C)CCCC1=O	2312.1	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #2	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1CC1=C(O[Si](C)(C)C)CCCC1=O	2466.9	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #2	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1CC1=C(O[Si](C)(C)C)CCCC1=O	2676.3	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #3	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1C(=O)CCC=C1O[Si](C)(C)C	2270.7	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #3	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1C(=O)CCC=C1O[Si](C)(C)C	2493.7	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #3	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1C(=O)CCC=C1O[Si](C)(C)C	2678.9	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #4	C[Si](C)(C)OC1=CCCC(=O)C1CC1C(O[Si](C)(C)C)=CCC=C1O[Si](C)(C)C	2266.7	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #4	C[Si](C)(C)OC1=CCCC(=O)C1CC1C(O[Si](C)(C)C)=CCC=C1O[Si](C)(C)C	2474.3	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TMS,isomer #4	C[Si](C)(C)OC1=CCCC(=O)C1CC1C(O[Si](C)(C)C)=CCC=C1O[Si](C)(C)C	2692.2	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1=C(O[Si](C)(C)C)CCC=C1O[Si](C)(C)C	2330.5	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1=C(O[Si](C)(C)C)CCC=C1O[Si](C)(C)C	2604.8	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1=C(O[Si](C)(C)C)CCC=C1O[Si](C)(C)C	2579.2	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TMS,isomer #2	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1C(O[Si](C)(C)C)=CCC=C1O[Si](C)(C)C	2306.3	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TMS,isomer #2	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1C(O[Si](C)(C)C)=CCC=C1O[Si](C)(C)C	2593.4	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TMS,isomer #2	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1CC1C(O[Si](C)(C)C)=CCC=C1O[Si](C)(C)C	2594.7	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TMS,isomer #3	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1CC1C(O[Si](C)(C)C)=CCC=C1O[Si](C)(C)C	2283.7	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TMS,isomer #3	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1CC1C(O[Si](C)(C)C)=CCC=C1O[Si](C)(C)C	2555.6	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TMS,isomer #3	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1CC1C(O[Si](C)(C)C)=CCC=C1O[Si](C)(C)C	2614.8	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(CC2C(=O)CCCC2=O)C(=O)CCC1	2483.6	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(CC2C(=O)CCCC2=O)C(=O)CCC1	2377.7	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(CC2C(=O)CCCC2=O)C(=O)CCC1	2997.0	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCCC1=O	2511.4	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCCC1=O	2381.2	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCCC1=O	2965.2	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(CC2=C(O[Si](C)(C)C(C)(C)C)CCCC2=O)C(=O)CCC1	2733.0	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(CC2=C(O[Si](C)(C)C(C)(C)C)CCCC2=O)C(=O)CCC1	2763.8	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(CC2=C(O[Si](C)(C)C(C)(C)C)CCCC2=O)C(=O)CCC1	2939.1	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1=O	2730.7	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1=O	2702.4	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1=O	2922.2	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1C(=O)CCCC1=O	2691.9	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1C(=O)CCCC1=O	2661.8	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1C(=O)CCCC1=O	2920.5	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1CC1C(=O)CCCC1=O	2708.0	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1CC1C(=O)CCCC1=O	2644.5	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1CC1C(=O)CCCC1=O	2894.9	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCC=C1O[Si](C)(C)C(C)(C)C	2698.7	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCC=C1O[Si](C)(C)C(C)(C)C	2679.0	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1C(=O)CCC=C1O[Si](C)(C)C(C)(C)C	2902.6	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1=O	3021.0	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1=O	2899.9	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1=O	2930.6	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1=O	3012.9	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1=O	2874.0	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1=O	2890.4	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1C(=O)CCC=C1O[Si](C)(C)C(C)(C)C	2954.5	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1C(=O)CCC=C1O[Si](C)(C)C(C)(C)C	2892.6	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1C(=O)CCC=C1O[Si](C)(C)C(C)(C)C	2889.7	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1C(O[Si](C)(C)C(C)(C)C)=CCC=C1O[Si](C)(C)C(C)(C)C	2954.5	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1C(O[Si](C)(C)C(C)(C)C)=CCC=C1O[Si](C)(C)C(C)(C)C	2896.6	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1CC1C(O[Si](C)(C)C(C)(C)C)=CCC=C1O[Si](C)(C)C(C)(C)C	2860.8	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1=C(O[Si](C)(C)C(C)(C)C)CCC=C1O[Si](C)(C)C(C)(C)C	3247.5	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1=C(O[Si](C)(C)C(C)(C)C)CCC=C1O[Si](C)(C)C(C)(C)C	3040.7	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1=C(O[Si](C)(C)C(C)(C)C)CCC=C1O[Si](C)(C)C(C)(C)C	2893.1	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1C(O[Si](C)(C)C(C)(C)C)=CCC=C1O[Si](C)(C)C(C)(C)C	3226.5	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1C(O[Si](C)(C)C(C)(C)C)=CCC=C1O[Si](C)(C)C(C)(C)C	3042.3	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1CC1C(O[Si](C)(C)C(C)(C)C)=CCC=C1O[Si](C)(C)C(C)(C)C	2868.0	Standard polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1CC1C(O[Si](C)(C)C(C)(C)C)=CCC=C1O[Si](C)(C)C(C)(C)C	3214.8	Semi standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1CC1C(O[Si](C)(C)C(C)(C)C)=CCC=C1O[Si](C)(C)C(C)(C)C	3035.3	Standard non polar	33892256
2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1CC1C(O[Si](C)(C)C(C)(C)C)=CCC=C1O[Si](C)(C)C(C)(C)C	2850.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9610000000-7b17585580b6f7bfa355	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 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-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 10V, Positive-QTOF	splash10-002r-0890000000-2414632137896422caf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 20V, Positive-QTOF	splash10-0a4i-4940000000-3f05dc2b05fdf455b451	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 40V, Positive-QTOF	splash10-0a4i-2900000000-e04b1554e858816dcd9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 10V, Negative-QTOF	splash10-000i-0090000000-3404fe39d2ca6971619e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 20V, Negative-QTOF	splash10-014r-0890000000-4af2b6024fa1dcd053d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 40V, Negative-QTOF	splash10-00kf-9300000000-c41b2d4b2da2fb9b0ea6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

2030009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2748618

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione (HMDB0248526)

MOL for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

3D MOL for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

3D SDF for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

3D-SDF for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

PDB for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

3D PDB for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

SMILES for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

INCHI for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

Structure for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

3D Structure for HMDB0248526 (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra