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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:35:07 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035577

Secondary Accession Numbers

HMDB35577

Metabolite Identification

Common Name

12,14-Dotriacontanedione

Description

12,14-Dotriacontanedione 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. 12,14-Dotriacontanedione has been detected, but not quantified in, fats and oils. This could make 12,14-dotriacontanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 12,14-Dotriacontanedione.

Structure

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


  Mrv0541 05061308342D          

 34 33  0  0  0  0            999 V2000
  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
M  END

HMDB0035577
     RDKit          3D
12,14-Dotriacontanedione
 96 95  0  0  0  0  0  0  0  0999 V2000
  -11.3317    2.7933   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1243    1.6014   -1.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308342D          

 34 33  0  0  0  0            999 V2000
  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
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 32 29  1  0  0  0  0
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 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035577

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-32(34)30-31(33)28-26-24-22-20-12-10-8-6-4-2/h3-30H2,1-2H3

> <INCHI_KEY>
NBEFZVNVBXJZFK-UHFFFAOYSA-N

> <FORMULA>
C32H62O2

> <MOLECULAR_WEIGHT>
478.8335

> <EXACT_MASS>
478.474981228

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43583521007245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontane-12,14-dione

> <ALOGPS_LOGP>
10.14

> <JCHEM_LOGP>
12.843422096

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252068464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423207

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
150.36880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontane-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035577
     RDKit          3D
12,14-Dotriacontanedione
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 34 96  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     -21.147  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.197  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.863  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.529  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.196  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.862  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.528  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.476  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.859  10.669   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.526   9.129   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.859   9.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    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   13                                                       
CONECT   12   10   20                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   12   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   31                                                       
CONECT   29   27   32                                                       
CONECT   30   31   32                                                       
CONECT   31   28   30   33                                                  
CONECT   32   29   30   34                                                  
CONECT   33   31                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0035577
HETATM    1  C1  UNL     1     -11.332   2.793  -2.399  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.124   1.601  -1.950  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.381   0.297  -2.137  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.095   0.250  -1.371  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.259   0.408   0.116  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.815   0.331   0.686  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.828   0.483   2.151  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.518   0.517   2.807  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.553  -0.586   2.778  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.939  -1.032   1.507  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.963  -2.168   1.804  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.842  -1.796   2.718  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.061  -0.652   2.115  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.472  -0.958   0.780  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.536  -2.140   0.806  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.934  -2.424  -0.545  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.113  -1.255  -1.062  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.013  -0.921  -0.135  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.817   0.206  -0.659  1.00  0.00           C  
HETATM   20  O1  UNL     1       1.405   1.320  -0.875  1.00  0.00           O  
HETATM   21  C20 UNL     1       3.267  -0.108  -0.928  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.044   1.072  -1.344  1.00  0.00           C  
HETATM   23  O2  UNL     1       4.349   1.180  -2.535  1.00  0.00           O  
HETATM   24  C22 UNL     1       4.467   2.122  -0.418  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.275   1.773   0.753  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.641   1.182   0.611  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.655  -0.124  -0.042  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.874  -0.927  -0.157  1.00  0.00           C  
HETATM   29  C27 UNL     1       9.100  -0.547  -0.834  1.00  0.00           C  
HETATM   30  C28 UNL     1       9.837   0.610  -0.283  1.00  0.00           C  
HETATM   31  C29 UNL     1      11.150   0.858  -1.067  1.00  0.00           C  
HETATM   32  C30 UNL     1      12.074  -0.328  -0.994  1.00  0.00           C  
HETATM   33  C31 UNL     1      13.371  -0.068  -1.739  1.00  0.00           C  
HETATM   34  C32 UNL     1      14.115   1.103  -1.170  1.00  0.00           C  
HETATM   35  H1  UNL     1     -11.752   3.291  -3.307  1.00  0.00           H  
HETATM   36  H2  UNL     1     -10.278   2.567  -2.657  1.00  0.00           H  
HETATM   37  H3  UNL     1     -11.337   3.556  -1.590  1.00  0.00           H  
HETATM   38  H4  UNL     1     -12.533   1.697  -0.923  1.00  0.00           H  
HETATM   39  H5  UNL     1     -13.020   1.540  -2.627  1.00  0.00           H  
HETATM   40  H6  UNL     1     -12.039  -0.531  -1.878  1.00  0.00           H  
HETATM   41  H7  UNL     1     -11.085   0.257  -3.227  1.00  0.00           H  
HETATM   42  H8  UNL     1      -9.637  -0.754  -1.576  1.00  0.00           H  
HETATM   43  H9  UNL     1      -9.357   0.979  -1.782  1.00  0.00           H  
HETATM   44  H10 UNL     1     -10.782  -0.476   0.529  1.00  0.00           H  
HETATM   45  H11 UNL     1     -10.727   1.335   0.435  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.247   1.106   0.171  1.00  0.00           H  
HETATM   47  H13 UNL     1      -8.544  -0.721   0.411  1.00  0.00           H  
HETATM   48  H14 UNL     1      -9.369   1.433   2.444  1.00  0.00           H  
HETATM   49  H15 UNL     1      -9.422  -0.373   2.618  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.967   1.441   2.364  1.00  0.00           H  
HETATM   51  H17 UNL     1      -7.650   0.833   3.916  1.00  0.00           H  
HETATM   52  H18 UNL     1      -7.031  -1.478   3.314  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.687  -0.325   3.478  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.611  -1.455   0.744  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.413  -0.193   1.005  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.567  -2.606   0.869  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.531  -2.989   2.323  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.200  -2.715   2.800  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.190  -1.537   3.735  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.699   0.248   2.016  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.248  -0.396   2.830  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.939  -0.047   0.432  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.240  -1.180   0.010  1.00  0.00           H  
HETATM   64  H30 UNL     1      -0.696  -1.954   1.504  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.034  -3.063   1.165  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.655  -2.676  -1.329  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.243  -3.289  -0.424  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.739  -0.390  -1.347  1.00  0.00           H  
HETATM   69  H35 UNL     1       0.361  -1.631  -2.012  1.00  0.00           H  
HETATM   70  H36 UNL     1       0.626  -0.558   0.858  1.00  0.00           H  
HETATM   71  H37 UNL     1       1.594  -1.829   0.056  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.225  -0.830  -1.792  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.685  -0.671  -0.089  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.493   2.561  -0.001  1.00  0.00           H  
HETATM   75  H41 UNL     1       4.891   3.011  -0.988  1.00  0.00           H  
HETATM   76  H42 UNL     1       4.613   1.062   1.382  1.00  0.00           H  
HETATM   77  H43 UNL     1       5.306   2.674   1.450  1.00  0.00           H  
HETATM   78  H44 UNL     1       7.085   1.163   1.650  1.00  0.00           H  
HETATM   79  H45 UNL     1       7.264   1.965   0.086  1.00  0.00           H  
HETATM   80  H46 UNL     1       5.925  -0.780   0.564  1.00  0.00           H  
HETATM   81  H47 UNL     1       6.131  -0.095  -1.041  1.00  0.00           H  
HETATM   82  H48 UNL     1       7.510  -1.945  -0.594  1.00  0.00           H  
HETATM   83  H49 UNL     1       8.125  -1.291   0.909  1.00  0.00           H  
HETATM   84  H50 UNL     1       9.830  -1.436  -0.732  1.00  0.00           H  
HETATM   85  H51 UNL     1       9.003  -0.491  -1.961  1.00  0.00           H  
HETATM   86  H52 UNL     1      10.226   0.356   0.754  1.00  0.00           H  
HETATM   87  H53 UNL     1       9.334   1.563  -0.201  1.00  0.00           H  
HETATM   88  H54 UNL     1      11.616   1.775  -0.653  1.00  0.00           H  
HETATM   89  H55 UNL     1      10.850   0.999  -2.115  1.00  0.00           H  
HETATM   90  H56 UNL     1      12.311  -0.628   0.052  1.00  0.00           H  
HETATM   91  H57 UNL     1      11.638  -1.229  -1.495  1.00  0.00           H  
HETATM   92  H58 UNL     1      13.974  -0.993  -1.691  1.00  0.00           H  
HETATM   93  H59 UNL     1      13.173   0.135  -2.810  1.00  0.00           H  
HETATM   94  H60 UNL     1      15.154   0.792  -0.850  1.00  0.00           H  
HETATM   95  H61 UNL     1      13.636   1.543  -0.266  1.00  0.00           H  
HETATM   96  H62 UNL     1      14.200   1.922  -1.906  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   20   21
CONECT   21   22   72   73
CONECT   22   23   23   24
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   29   82   83
CONECT   29   30   84   85
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   94   95   96
END

HMDB0035577
     RDKit          3D
12,14-Dotriacontanedione
 96 95  0  0  0  0  0  0  0  0999 V2000
  -11.3317    2.7933   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1243    1.6014   -1.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3812    0.2972   -2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0954    0.2504   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2593    0.4084    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8150    0.3310    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8280    0.4826    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    0.5167    2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5527   -0.5856    2.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392   -1.0325    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -2.1684    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -1.7956    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -0.6515    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -0.9582    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -2.1400    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -2.4237   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -1.2547   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.9210   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.2059   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    1.3201   -0.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -0.1076   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    1.0725   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    1.1800   -2.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670    2.1220   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    1.7729    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408    1.1819    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548   -0.1237   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -0.9272   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001   -0.5473   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8372    0.6100   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1505    0.8578   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0741   -0.3284   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3709   -0.0682   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148    1.1034   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7522    3.2909   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2783    2.5669   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3370    3.5561   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5332    1.6966   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0201    1.5402   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0391   -0.5308   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0847    0.2569   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6369   -0.7536   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3570    0.9795   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7824   -0.4759    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7267    1.3351    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2475    1.1061    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5436   -0.7205    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3690    1.4331    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219   -0.3730    2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9672    1.4408    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6496    0.8330    3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0307   -1.4777    3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -0.3250    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108   -1.4548    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.1927    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -2.6063    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308   -2.9891    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -2.7151    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.5371    3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    0.2485    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -0.3958    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -0.0469    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -1.1803    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -1.9538    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -3.0633    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -2.6764   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -3.2887   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.3904   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.6309   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -0.5585    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -1.8288    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.8304   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -0.6706   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    2.5610   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    3.0113   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    1.0624    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    2.6739    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846    1.1629    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    1.9654    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248   -0.7795    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -0.0946   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -1.9448   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250   -1.2911    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   -1.4359   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   -0.4909   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2263    0.3561    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341    1.5635   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6161    1.7745   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8502    0.9986   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107   -0.6285    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6379   -1.2293   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9740   -0.9932   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1726    0.1353   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1535    0.7925   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360    1.5431   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2003    1.9216   -1.9058 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
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  6  7  1  0
  7  8  1  0
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  1 35  1  0
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  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
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 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 34 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₆₂O₂

Average Molecular Weight

478.8335

Monoisotopic Molecular Weight

478.474981228

IUPAC Name

dotriacontane-12,14-dione

Traditional Name

dotriacontane-12,14-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C32H62O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-32(34)30-31(33)28-26-24-22-20-12-10-8-6-4-2/h3-30H2,1-2H3

InChI Key

NBEFZVNVBXJZFK-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
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.5e-05 g/L	ALOGPS
logP	10.14	ALOGPS
logP	12.84	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	150.37 m³·mol⁻¹	ChemAxon
Polarizability	66.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.887	30932474
DeepCCS	[M-H]-	222.337	30932474
DeepCCS	[M-2H]-	255.546	30932474
DeepCCS	[M+Na]+	231.23	30932474
AllCCS	[M+H]+	243.3	32859911
AllCCS	[M+H-H2O]+	241.7	32859911
AllCCS	[M+NH4]+	244.7	32859911
AllCCS	[M+Na]+	245.1	32859911
AllCCS	[M-H]-	221.8	32859911
AllCCS	[M+Na-2H]-	225.7	32859911
AllCCS	[M+HCOO]-	230.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12,14-Dotriacontanedione	CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	3966.8	Standard polar	33892256
12,14-Dotriacontanedione	CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	3522.1	Standard non polar	33892256
12,14-Dotriacontanedione	CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	3498.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12,14-Dotriacontanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3702.9	Semi standard non polar	33892256
12,14-Dotriacontanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3497.0	Standard non polar	33892256
12,14-Dotriacontanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3673.7	Semi standard non polar	33892256
12,14-Dotriacontanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C	3527.7	Standard non polar	33892256
12,14-Dotriacontanedione,1TMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3673.9	Semi standard non polar	33892256
12,14-Dotriacontanedione,1TMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3527.7	Standard non polar	33892256
12,14-Dotriacontanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C	3702.9	Semi standard non polar	33892256
12,14-Dotriacontanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C	3497.0	Standard non polar	33892256
12,14-Dotriacontanedione,2TMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3702.1	Semi standard non polar	33892256
12,14-Dotriacontanedione,2TMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3544.9	Standard non polar	33892256
12,14-Dotriacontanedione,2TMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3682.1	Semi standard non polar	33892256
12,14-Dotriacontanedione,2TMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3517.5	Standard non polar	33892256
12,14-Dotriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3701.9	Semi standard non polar	33892256
12,14-Dotriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3545.0	Standard non polar	33892256
12,14-Dotriacontanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3959.4	Semi standard non polar	33892256
12,14-Dotriacontanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3602.2	Standard non polar	33892256
12,14-Dotriacontanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3921.9	Semi standard non polar	33892256
12,14-Dotriacontanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3622.5	Standard non polar	33892256
12,14-Dotriacontanedione,1TBDMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3922.5	Semi standard non polar	33892256
12,14-Dotriacontanedione,1TBDMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3622.3	Standard non polar	33892256
12,14-Dotriacontanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3959.4	Semi standard non polar	33892256
12,14-Dotriacontanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3602.2	Standard non polar	33892256
12,14-Dotriacontanedione,2TBDMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4291.1	Semi standard non polar	33892256
12,14-Dotriacontanedione,2TBDMS,isomer #1	CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3786.6	Standard non polar	33892256
12,14-Dotriacontanedione,2TBDMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4206.4	Semi standard non polar	33892256
12,14-Dotriacontanedione,2TBDMS,isomer #2	CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3720.1	Standard non polar	33892256
12,14-Dotriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4291.1	Semi standard non polar	33892256
12,14-Dotriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3786.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12,14-Dotriacontanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-2559300000-1e8f0c6b1b837d9758ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,14-Dotriacontanedione 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 - 12,14-Dotriacontanedione 10V, Negative-QTOF	splash10-004i-0010900000-7325d20cddddd9b8f943	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 20V, Negative-QTOF	splash10-004j-1493700000-0dbaf6388a9113daf04a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 40V, Negative-QTOF	splash10-0a4m-9242100000-adb07fd7d2cafe24fc63	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 10V, Negative-QTOF	splash10-004i-0000900000-ca44329036ae3c7d190c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 20V, Negative-QTOF	splash10-056r-0120900000-b6bf083f1f38329c673e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 40V, Negative-QTOF	splash10-05i0-9548600000-365d63a1f6f2f5a3162f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 10V, Positive-QTOF	splash10-004i-0111900000-45408b2e7b67288f9ceb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 20V, Positive-QTOF	splash10-001i-2694400000-23550515d6298f1b4e6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 40V, Positive-QTOF	splash10-0ufu-6897500000-f34b7eb480c0cfeea2e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 10V, Positive-QTOF	splash10-01t9-1000900000-3666700bb0145996154f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 20V, Positive-QTOF	splash10-08fu-5201900000-378affc952f3c572c112	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,14-Dotriacontanedione 40V, Positive-QTOF	splash10-0a4l-9100000000-ac43550c3ca99ddd47bd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014269

KNApSAcK ID

Not Available

Chemspider ID

30777138

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751808

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 12,14-Dotriacontanedione (HMDB0035577)

MOL for HMDB0035577 (12,14-Dotriacontanedione)

3D MOL for HMDB0035577 (12,14-Dotriacontanedione)

3D SDF for HMDB0035577 (12,14-Dotriacontanedione)

3D-SDF for HMDB0035577 (12,14-Dotriacontanedione)

PDB for HMDB0035577 (12,14-Dotriacontanedione)

3D PDB for HMDB0035577 (12,14-Dotriacontanedione)

SMILES for HMDB0035577 (12,14-Dotriacontanedione)

INCHI for HMDB0035577 (12,14-Dotriacontanedione)

Structure for HMDB0035577 (12,14-Dotriacontanedione)

3D Structure for HMDB0035577 (12,14-Dotriacontanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra