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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:32:27 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035530

Secondary Accession Numbers

HMDB35530

Metabolite Identification

Common Name

10,12-Dotriacontanedione

Description

10,12-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. 10,12-Dotriacontanedione has been detected, but not quantified in, fats and oils. This could make 10,12-dotriacontanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10,12-Dotriacontanedione.

Structure

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

  Mrv0541 05061308322D          

 34 33  0  0  0  0            999 V2000
  -12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    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
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 21  1  0  0  0  0
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 31 30  1  0  0  0  0
 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

HMDB0035530
     RDKit          3D
10,12-Dotriacontanedione
 96 95  0  0  0  0  0  0  0  0999 V2000
   11.5741    1.0361   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831    1.6058   -3.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061308322D          

 34 33  0  0  0  0            999 V2000
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    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    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
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 17 16  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 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
> <DATABASE_ID>
HMDB0035530

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC

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

> <INCHI_KEY>
HJGKFCLPVNNLRE-UHFFFAOYSA-N

> <FORMULA>
C32H62O2

> <MOLECULAR_WEIGHT>
478.8335

> <EXACT_MASS>
478.474981228

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.39593779674439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontane-10,12-dione

> <ALOGPS_LOGP>
10.15

> <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>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontane-10,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035530
     RDKit          3D
10,12-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     -23.457  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.887  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.553  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.790  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.219  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.456  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.886  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.552  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.218  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.885  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.551  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.216  10.463   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   22                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   23                                                       
CONECT   22   10   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    HMDB0035530
HETATM    1  C1  UNL     1      11.574   1.036  -2.908  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.183   1.606  -3.070  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.149   0.647  -2.512  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.452   0.450  -1.038  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.457  -0.504  -0.402  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.050   0.011  -0.527  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.051  -0.958   0.119  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.316  -1.133   1.567  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.232   0.001   2.471  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.072   0.683   2.982  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.971   1.153   2.143  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.001   0.147   1.628  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.296  -0.463   2.867  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.323  -1.508   2.439  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.282  -0.942   1.510  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.470   0.164   2.200  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.540   0.719   1.287  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.901   1.282   0.051  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.916   1.869  -0.897  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.903   0.829  -1.331  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.318  -0.305  -2.069  1.00  0.00           C  
HETATM   22  O1  UNL     1      -1.128  -0.316  -2.318  1.00  0.00           O  
HETATM   23  C22 UNL     1      -3.146  -1.454  -2.527  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.593  -1.255  -2.418  1.00  0.00           C  
HETATM   25  O2  UNL     1      -5.116  -0.623  -3.356  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.470  -1.720  -1.332  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.915  -1.426  -1.678  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.874  -1.870  -0.605  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.703  -1.235   0.702  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.762   0.191   0.949  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.854   1.107   0.763  1.00  0.00           C  
HETATM   32  C30 UNL     1      -9.469   1.537  -0.486  1.00  0.00           C  
HETATM   33  C31 UNL     1     -10.108   0.539  -1.349  1.00  0.00           C  
HETATM   34  C32 UNL     1     -11.156  -0.231  -0.609  1.00  0.00           C  
HETATM   35  H1  UNL     1      11.977   1.185  -1.893  1.00  0.00           H  
HETATM   36  H2  UNL     1      12.231   1.563  -3.627  1.00  0.00           H  
HETATM   37  H3  UNL     1      11.547  -0.061  -3.106  1.00  0.00           H  
HETATM   38  H4  UNL     1       9.946   1.818  -4.119  1.00  0.00           H  
HETATM   39  H5  UNL     1      10.095   2.556  -2.468  1.00  0.00           H  
HETATM   40  H6  UNL     1       8.168   1.171  -2.622  1.00  0.00           H  
HETATM   41  H7  UNL     1       9.100  -0.294  -3.070  1.00  0.00           H  
HETATM   42  H8  UNL     1       9.496   1.429  -0.562  1.00  0.00           H  
HETATM   43  H9  UNL     1      10.462  -0.021  -0.925  1.00  0.00           H  
HETATM   44  H10 UNL     1       8.769  -0.637   0.655  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.587  -1.486  -0.898  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.790   0.060  -1.600  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.919   1.010  -0.100  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.083  -0.573  -0.125  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.142  -1.964  -0.357  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.281  -1.728   1.729  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.545  -1.909   1.916  1.00  0.00           H  
HETATM   52  H18 UNL     1       6.941   0.844   2.063  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.909  -0.286   3.395  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.466   1.654   3.516  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.659   0.168   3.939  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.433   1.619   1.206  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.440   2.033   2.607  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.399  -0.667   1.066  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.229   0.678   1.020  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.126  -0.993   3.400  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.884   0.352   3.450  1.00  0.00           H  
HETATM   62  H28 UNL     1       0.827  -1.942   3.338  1.00  0.00           H  
HETATM   63  H29 UNL     1       1.863  -2.299   1.861  1.00  0.00           H  
HETATM   64  H30 UNL     1      -0.432  -1.788   1.273  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.815  -0.634   0.594  1.00  0.00           H  
HETATM   66  H32 UNL     1       0.257   0.983   2.476  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.900  -0.189   3.165  1.00  0.00           H  
HETATM   68  H34 UNL     1      -2.189  -0.150   0.967  1.00  0.00           H  
HETATM   69  H35 UNL     1      -2.158   1.444   1.825  1.00  0.00           H  
HETATM   70  H36 UNL     1      -0.212   2.134   0.334  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.272   0.576  -0.499  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.443   2.747  -0.430  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.380   2.278  -1.783  1.00  0.00           H  
HETATM   74  H40 UNL     1      -3.676   1.368  -1.937  1.00  0.00           H  
HETATM   75  H41 UNL     1      -3.493   0.449  -0.444  1.00  0.00           H  
HETATM   76  H42 UNL     1      -2.867  -1.595  -3.614  1.00  0.00           H  
HETATM   77  H43 UNL     1      -2.799  -2.401  -2.044  1.00  0.00           H  
HETATM   78  H44 UNL     1      -5.400  -2.811  -1.133  1.00  0.00           H  
HETATM   79  H45 UNL     1      -5.201  -1.222  -0.381  1.00  0.00           H  
HETATM   80  H46 UNL     1      -7.051  -0.358  -1.933  1.00  0.00           H  
HETATM   81  H47 UNL     1      -7.142  -2.034  -2.584  1.00  0.00           H  
HETATM   82  H48 UNL     1      -8.880  -1.963  -0.973  1.00  0.00           H  
HETATM   83  H49 UNL     1      -7.593  -2.999  -0.404  1.00  0.00           H  
HETATM   84  H50 UNL     1      -8.538  -1.702   1.366  1.00  0.00           H  
HETATM   85  H51 UNL     1      -6.793  -1.704   1.229  1.00  0.00           H  
HETATM   86  H52 UNL     1      -7.460   0.309   2.084  1.00  0.00           H  
HETATM   87  H53 UNL     1      -6.831   0.689   0.428  1.00  0.00           H  
HETATM   88  H54 UNL     1      -8.615   2.123   1.327  1.00  0.00           H  
HETATM   89  H55 UNL     1      -9.713   0.781   1.515  1.00  0.00           H  
HETATM   90  H56 UNL     1      -8.709   2.153  -1.097  1.00  0.00           H  
HETATM   91  H57 UNL     1     -10.271   2.355  -0.283  1.00  0.00           H  
HETATM   92  H58 UNL     1      -9.414  -0.028  -1.966  1.00  0.00           H  
HETATM   93  H59 UNL     1     -10.676   1.158  -2.179  1.00  0.00           H  
HETATM   94  H60 UNL     1     -10.833  -0.494   0.398  1.00  0.00           H  
HETATM   95  H61 UNL     1     -11.389  -1.128  -1.236  1.00  0.00           H  
HETATM   96  H62 UNL     1     -12.118   0.344  -0.520  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   72   73
CONECT   20   21   74   75
CONECT   21   22   22   23
CONECT   23   24   76   77
CONECT   24   25   25   26
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

HMDB0035530
     RDKit          3D
10,12-Dotriacontanedione
 96 95  0  0  0  0  0  0  0  0999 V2000
   11.5741    1.0361   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831    1.6058   -3.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.6466   -2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    0.4497   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -0.5038   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496    0.0109   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507   -0.9577    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -1.1330    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.0015    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    0.6832    2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    1.1531    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    0.1465    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.4629    2.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -1.5079    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.9418    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    0.1643    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    0.7189    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    1.2821    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    1.8688   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    0.8289   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.3048   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -0.3160   -2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.4544   -2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -1.2549   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -0.6231   -3.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -1.7195   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -1.4265   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740   -1.8700   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7032   -1.2346    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616    0.1906    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8535    1.1071    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4695    1.5366   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1076    0.5385   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1562   -0.2315   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769    1.1854   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2312    1.5626   -3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466   -0.0608   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9457    1.8179   -4.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    2.5559   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681    1.1711   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999   -0.2943   -3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4956    1.4286   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617   -0.0214   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7688   -0.6367    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867   -1.4863   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902    0.0595   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188    1.0100   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -0.5733   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -1.9640   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -1.7275    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453   -1.9093    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    0.8441    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085   -0.2863    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    1.6539    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.1679    3.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    1.6194    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    2.0333    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.6669    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.6784    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.9926    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.3525    3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -1.9418    3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -2.2990    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -1.7884    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -0.6341    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    0.9835    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.1889    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   -0.1504    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    1.4444    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    2.1343    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    0.5756   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    2.7469   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    2.2785   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    1.3682   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    0.4490   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -1.5952   -3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -2.4015   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004   -2.8105   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009   -1.2222   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0506   -0.3581   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1421   -2.0335   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8798   -1.9633   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929   -2.9989   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5384   -1.7021    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7932   -1.7036    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603    0.3090    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    0.6886    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149    2.1232    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7131    0.7811    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7094    2.1533   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2709    2.3554   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4137   -0.0277   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6759    1.1579   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8330   -0.4936    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3890   -1.1282   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1176    0.3443   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 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-10,12-dione

Traditional Name

dotriacontane-10,12-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC

InChI Identifier

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

InChI Key

HJGKFCLPVNNLRE-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035530)
Cell membrane (HMDB: HMDB0035530)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035530)

Source

Exogenous

Exogenous (HMDB: HMDB0035530)

Food

Food (HMDB: HMDB0035530)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035530)

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	10.15	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	66.4 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]+	225.527	30932474
DeepCCS	[M-H]-	222.977	30932474
DeepCCS	[M-2H]-	256.235	30932474
DeepCCS	[M+Na]+	231.87	30932474
AllCCS	[M+H]+	243.3	32859911
AllCCS	[M+H-H2O]+	241.7	32859911
AllCCS	[M+NH4]+	244.7	32859911
AllCCS	[M+Na]+	245.2	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
10,12-Dotriacontanedione	CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	3966.8	Standard polar	33892256
10,12-Dotriacontanedione	CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	3522.6	Standard non polar	33892256
10,12-Dotriacontanedione	CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	3498.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10,12-Dotriacontanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C	3703.6	Semi standard non polar	33892256
10,12-Dotriacontanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C	3496.9	Standard non polar	33892256
10,12-Dotriacontanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C	3673.4	Semi standard non polar	33892256
10,12-Dotriacontanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C	3527.5	Standard non polar	33892256
10,12-Dotriacontanedione,1TMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3672.0	Semi standard non polar	33892256
10,12-Dotriacontanedione,1TMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3526.6	Standard non polar	33892256
10,12-Dotriacontanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C	3703.6	Semi standard non polar	33892256
10,12-Dotriacontanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C	3496.5	Standard non polar	33892256
10,12-Dotriacontanedione,2TMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3702.2	Semi standard non polar	33892256
10,12-Dotriacontanedione,2TMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3544.4	Standard non polar	33892256
10,12-Dotriacontanedione,2TMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3681.7	Semi standard non polar	33892256
10,12-Dotriacontanedione,2TMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3516.7	Standard non polar	33892256
10,12-Dotriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3701.8	Semi standard non polar	33892256
10,12-Dotriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3544.7	Standard non polar	33892256
10,12-Dotriacontanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3959.1	Semi standard non polar	33892256
10,12-Dotriacontanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3602.3	Standard non polar	33892256
10,12-Dotriacontanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3922.3	Semi standard non polar	33892256
10,12-Dotriacontanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3622.2	Standard non polar	33892256
10,12-Dotriacontanedione,1TBDMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3921.4	Semi standard non polar	33892256
10,12-Dotriacontanedione,1TBDMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3621.5	Standard non polar	33892256
10,12-Dotriacontanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3959.0	Semi standard non polar	33892256
10,12-Dotriacontanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3602.0	Standard non polar	33892256
10,12-Dotriacontanedione,2TBDMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4291.1	Semi standard non polar	33892256
10,12-Dotriacontanedione,2TBDMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3786.6	Standard non polar	33892256
10,12-Dotriacontanedione,2TBDMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4206.5	Semi standard non polar	33892256
10,12-Dotriacontanedione,2TBDMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3719.9	Standard non polar	33892256
10,12-Dotriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4291.5	Semi standard non polar	33892256
10,12-Dotriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)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 - 10,12-Dotriacontanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-2739300000-8063a2a71f9bfeb4fc3c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,12-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 - 10,12-Dotriacontanedione 10V, Negative-QTOF	splash10-004i-0101900000-fcc255504261eafbb0c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 20V, Negative-QTOF	splash10-00or-2649800000-3ab689389a65d4daaed7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 40V, Negative-QTOF	splash10-0a4l-9224100000-9e536adc432914c097fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 10V, Negative-QTOF	splash10-004i-0000900000-71dc25b0549e37d2794c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 20V, Negative-QTOF	splash10-056r-0101900000-8d2e640d323783a2e6bb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 40V, Negative-QTOF	splash10-052b-9413600000-22a25c909c72edb6b2c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 10V, Positive-QTOF	splash10-004i-0101900000-28f02ee45231b0378eb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 20V, Positive-QTOF	splash10-0a4i-2957400000-7bfbae0f9a613fc45cec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 40V, Positive-QTOF	splash10-0006-6897500000-d84d87b7dd33a8e9a526	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 10V, Positive-QTOF	splash10-01t9-1000900000-2e0f44ffa3be1aa89bc0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 20V, Positive-QTOF	splash10-03dl-4201900000-25921ae7c17e385bb85e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Dotriacontanedione 40V, Positive-QTOF	splash10-0a4l-9100000000-3f4e835e3d192368edad	2021-09-23	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

FDB014222

KNApSAcK ID

Not Available

Chemspider ID

30777094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88465069

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 10,12-Dotriacontanedione (HMDB0035530)

MOL for HMDB0035530 (10,12-Dotriacontanedione)

3D MOL for HMDB0035530 (10,12-Dotriacontanedione)

3D SDF for HMDB0035530 (10,12-Dotriacontanedione)

3D-SDF for HMDB0035530 (10,12-Dotriacontanedione)

PDB for HMDB0035530 (10,12-Dotriacontanedione)

3D PDB for HMDB0035530 (10,12-Dotriacontanedione)

SMILES for HMDB0035530 (10,12-Dotriacontanedione)

INCHI for HMDB0035530 (10,12-Dotriacontanedione)

Structure for HMDB0035530 (10,12-Dotriacontanedione)

3D Structure for HMDB0035530 (10,12-Dotriacontanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra