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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:32:30 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035531

Secondary Accession Numbers

HMDB35531

Metabolite Identification

Common Name

8,10-Hentriacontanedione

Description

8,10-Hentriacontanedione 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. 8,10-Hentriacontanedione has been detected, but not quantified in, fats and oils. This could make 8,10-hentriacontanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8,10-Hentriacontanedione.

Structure

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


  Mrv0541 05061308322D          

 33 32  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  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
 30 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  2  0  0  0  0
M  END

HMDB0035531
     RDKit          3D
8,10-Hentriacontanedione
 93 92  0  0  0  0  0  0  0  0999 V2000
   -8.3188    3.1704    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7413    2.6539    2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0737    1.1123    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 91  1  0
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 33 93  1  0
M  END


  Mrv0541 05061308322D          

 33 32  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  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
 30 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035531

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H60O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(33)29-30(32)27-25-23-8-6-4-2/h3-29H2,1-2H3

> <INCHI_KEY>
AFUNKBMLTPDWPX-UHFFFAOYSA-N

> <FORMULA>
C31H60O2

> <MOLECULAR_WEIGHT>
464.8069

> <EXACT_MASS>
464.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
64.34077115286134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontane-8,10-dione

> <ALOGPS_LOGP>
10.04

> <JCHEM_LOGP>
12.398853431

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252071183

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423154

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
145.76780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontane-8,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035531
     RDKit          3D
8,10-Hentriacontanedione
 93 92  0  0  0  0  0  0  0  0999 V2000
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    8.4619   -1.3073    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751   -1.5358   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 33 93  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     -24.434  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.577  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.243  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.766  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.909  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.433  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.576  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.099  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.765  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.432  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.098  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.764  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.431  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.097  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.763  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.429  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.096  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.762  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.428  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.095  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.761  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.242  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.427  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.908  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.906  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.575  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.240  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.907  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.241  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.574  13.337   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.241  11.797   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.574  11.797   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   23                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   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   22                                                       
CONECT   22   21   24                                                       
CONECT   23    8   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   31                                                       
CONECT   29   30   31                                                       
CONECT   30   27   29   32                                                  
CONECT   31   28   29   33                                                  
CONECT   32   30                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0035531
HETATM    1  C1  UNL     1      -8.319   3.170   2.885  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.741   2.654   2.831  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.837   1.620   1.710  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.915   0.462   1.931  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.079  -0.500   0.792  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.794  -0.034  -0.555  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.538   0.531  -1.000  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.268  -0.259  -0.916  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.790  -0.602   0.429  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.574  -1.411   0.598  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.257  -0.977   0.140  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.983  -0.723  -1.286  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.245  -1.874  -2.197  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.493  -3.125  -1.922  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.001  -2.969  -1.996  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.528  -2.505  -3.351  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.976  -2.382  -3.374  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.511  -1.386  -2.367  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.014  -1.402  -2.511  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.690  -0.442  -1.569  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.345  -0.784  -0.158  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.021   0.134   0.814  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.729   0.108   1.995  1.00  0.00           O  
HETATM   24  C23 UNL     1       5.074   1.112   0.391  1.00  0.00           C  
HETATM   25  C24 UNL     1       6.383   0.527   0.867  1.00  0.00           C  
HETATM   26  O2  UNL     1       6.729   0.810   1.973  1.00  0.00           O  
HETATM   27  C25 UNL     1       7.107  -0.330  -0.051  1.00  0.00           C  
HETATM   28  C26 UNL     1       8.480  -0.750   0.284  1.00  0.00           C  
HETATM   29  C27 UNL     1       9.564   0.246   0.314  1.00  0.00           C  
HETATM   30  C28 UNL     1       9.467   1.419   1.225  1.00  0.00           C  
HETATM   31  C29 UNL     1      10.792   2.188   1.040  1.00  0.00           C  
HETATM   32  C30 UNL     1      10.830   3.409   1.898  1.00  0.00           C  
HETATM   33  C31 UNL     1      10.697   3.128   3.360  1.00  0.00           C  
HETATM   34  H1  UNL     1      -7.693   2.534   3.523  1.00  0.00           H  
HETATM   35  H2  UNL     1      -8.316   4.241   3.192  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.867   3.126   1.863  1.00  0.00           H  
HETATM   37  H4  UNL     1     -10.039   2.185   3.797  1.00  0.00           H  
HETATM   38  H5  UNL     1     -10.402   3.513   2.646  1.00  0.00           H  
HETATM   39  H6  UNL     1      -9.717   2.104   0.719  1.00  0.00           H  
HETATM   40  H7  UNL     1     -10.895   1.253   1.735  1.00  0.00           H  
HETATM   41  H8  UNL     1      -9.298  -0.080   2.847  1.00  0.00           H  
HETATM   42  H9  UNL     1      -7.887   0.737   2.163  1.00  0.00           H  
HETATM   43  H10 UNL     1     -10.246  -0.683   0.814  1.00  0.00           H  
HETATM   44  H11 UNL     1      -8.735  -1.498   1.090  1.00  0.00           H  
HETATM   45  H12 UNL     1      -9.648   0.665  -0.894  1.00  0.00           H  
HETATM   46  H13 UNL     1      -9.012  -0.928  -1.250  1.00  0.00           H  
HETATM   47  H14 UNL     1      -7.625   0.790  -2.116  1.00  0.00           H  
HETATM   48  H15 UNL     1      -7.290   1.543  -0.570  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.421  -1.146  -1.584  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.506   0.386  -1.448  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.610  -1.060   1.025  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.663   0.413   0.971  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.478  -1.570   1.736  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.821  -2.473   0.276  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.935  -0.029   0.704  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.442  -1.699   0.500  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.334   0.202  -1.734  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.830  -0.581  -1.350  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.352  -2.062  -2.334  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.936  -1.531  -3.229  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.752  -3.868  -2.737  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.794  -3.621  -0.968  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.700  -2.208  -1.250  1.00  0.00           H  
HETATM   64  H31 UNL     1      -0.476  -3.906  -1.686  1.00  0.00           H  
HETATM   65  H32 UNL     1      -0.937  -1.505  -3.558  1.00  0.00           H  
HETATM   66  H33 UNL     1      -0.819  -3.178  -4.162  1.00  0.00           H  
HETATM   67  H34 UNL     1       1.363  -2.090  -4.368  1.00  0.00           H  
HETATM   68  H35 UNL     1       1.445  -3.363  -3.126  1.00  0.00           H  
HETATM   69  H36 UNL     1       1.267  -1.766  -1.348  1.00  0.00           H  
HETATM   70  H37 UNL     1       1.179  -0.350  -2.552  1.00  0.00           H  
HETATM   71  H38 UNL     1       3.425  -2.432  -2.340  1.00  0.00           H  
HETATM   72  H39 UNL     1       3.323  -1.145  -3.550  1.00  0.00           H  
HETATM   73  H40 UNL     1       4.774  -0.424  -1.774  1.00  0.00           H  
HETATM   74  H41 UNL     1       3.317   0.584  -1.787  1.00  0.00           H  
HETATM   75  H42 UNL     1       3.507  -1.850   0.084  1.00  0.00           H  
HETATM   76  H43 UNL     1       2.244  -0.600  -0.027  1.00  0.00           H  
HETATM   77  H44 UNL     1       4.870   2.074   0.877  1.00  0.00           H  
HETATM   78  H45 UNL     1       5.149   1.255  -0.681  1.00  0.00           H  
HETATM   79  H46 UNL     1       7.116   0.185  -1.076  1.00  0.00           H  
HETATM   80  H47 UNL     1       6.491  -1.264  -0.196  1.00  0.00           H  
HETATM   81  H48 UNL     1       8.462  -1.307   1.278  1.00  0.00           H  
HETATM   82  H49 UNL     1       8.775  -1.536  -0.493  1.00  0.00           H  
HETATM   83  H50 UNL     1      10.582  -0.254   0.481  1.00  0.00           H  
HETATM   84  H51 UNL     1       9.686   0.628  -0.753  1.00  0.00           H  
HETATM   85  H52 UNL     1       8.646   2.084   0.848  1.00  0.00           H  
HETATM   86  H53 UNL     1       9.371   1.110   2.268  1.00  0.00           H  
HETATM   87  H54 UNL     1      10.834   2.453  -0.027  1.00  0.00           H  
HETATM   88  H55 UNL     1      11.594   1.473   1.253  1.00  0.00           H  
HETATM   89  H56 UNL     1      11.855   3.859   1.762  1.00  0.00           H  
HETATM   90  H57 UNL     1      10.119   4.173   1.557  1.00  0.00           H  
HETATM   91  H58 UNL     1      11.336   2.303   3.695  1.00  0.00           H  
HETATM   92  H59 UNL     1       9.635   3.019   3.686  1.00  0.00           H  
HETATM   93  H60 UNL     1      11.059   4.053   3.895  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   23   24
CONECT   24   25   77   78
CONECT   25   26   26   27
CONECT   27   28   79   80
CONECT   28   29   81   82
CONECT   29   30   83   84
CONECT   30   31   85   86
CONECT   31   32   87   88
CONECT   32   33   89   90
CONECT   33   91   92   93
END

HMDB0035531
     RDKit          3D
8,10-Hentriacontanedione
 93 92  0  0  0  0  0  0  0  0999 V2000
   -8.3188    3.1704    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7413    2.6539    2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8366    1.6200    1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9150    0.4618    1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0790   -0.5001    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939   -0.0344   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5376    0.5312   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -0.2586   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895   -0.6020    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -1.4111    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -0.9774    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -0.7226   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -1.8742   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -3.1246   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.9688   -1.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -2.5054   -3.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.3821   -3.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -1.3860   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.4025   -2.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -0.4422   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -0.7836   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    0.1342    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.1076    1.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737    1.1123    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    0.5265    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288    0.8102    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -0.3295   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799   -0.7500    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5641    0.2457    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669    1.4192    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922    2.1878    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8296    3.4092    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    3.1277    3.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6927    2.5339    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3160    4.2411    3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    3.1265    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0391    2.1852    3.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4023    3.5128    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7173    2.1040    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8946    1.2527    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2982   -0.0803    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870    0.7369    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2462   -0.6829    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7347   -1.4984    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6475    0.6646   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0121   -0.9281   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6252    0.7903   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2896    1.5428   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -1.1457   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    0.3860   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -1.0599    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633    0.4133    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777   -1.5699    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -2.4734    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -0.0294    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -1.6994    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    0.2021   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -0.5806   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523   -2.0621   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -1.5307   -3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -3.8684   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -3.6206   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.2081   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -3.9062   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -1.5045   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -3.1776   -4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -2.0904   -4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -3.3629   -3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -1.7660   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -0.3503   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -2.4324   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -1.1448   -3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -0.4244   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    0.5840   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -1.8503    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -0.6000   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.0740    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    1.2547   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157    0.1853   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909   -1.2636   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -1.3073    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751   -1.5358   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5825   -0.2538    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865    0.6280   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464    2.0844    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3713    1.1104    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8337    2.4525   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5936    1.4728    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8548    3.8587    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186    4.1731    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3357    2.3031    3.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355    3.0187    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    4.0528    3.8947 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
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  1 34  1  0
  1 35  1  0
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  8 50  1  0
  9 51  1  0
  9 52  1  0
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 29 83  1  0
 29 84  1  0
 30 85  1  0
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 31 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 33 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₆₀O₂

Average Molecular Weight

464.8069

Monoisotopic Molecular Weight

464.459331164

IUPAC Name

hentriacontane-8,10-dione

Traditional Name

hentriacontane-8,10-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC

InChI Identifier

InChI=1S/C31H60O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(33)29-30(32)27-25-23-8-6-4-2/h3-29H2,1-2H3

InChI Key

AFUNKBMLTPDWPX-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

Cell membrane (HMDB: HMDB0035531)

Cellular substructure

Membrane (HMDB: HMDB0035531)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035531)

Source

Exogenous

Food

Food (HMDB: HMDB0035531)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035531)

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	1.6e-05 g/L	ALOGPS
logP	10.04	ALOGPS
logP	12.4	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	28	ChemAxon
Refractivity	145.77 m³·mol⁻¹	ChemAxon
Polarizability	64.34 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]+	222.18	30932474
DeepCCS	[M-H]-	219.629	30932474
DeepCCS	[M-2H]-	252.831	30932474
DeepCCS	[M+Na]+	228.523	30932474
AllCCS	[M+H]+	239.9	32859911
AllCCS	[M+H-H2O]+	238.2	32859911
AllCCS	[M+NH4]+	241.4	32859911
AllCCS	[M+Na]+	241.8	32859911
AllCCS	[M-H]-	218.7	32859911
AllCCS	[M+Na-2H]-	222.5	32859911
AllCCS	[M+HCOO]-	226.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8,10-Hentriacontanedione	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC	3876.1	Standard polar	33892256
8,10-Hentriacontanedione	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC	3420.1	Standard non polar	33892256
8,10-Hentriacontanedione	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC	3394.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8,10-Hentriacontanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C	3592.0	Semi standard non polar	33892256
8,10-Hentriacontanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C	3401.8	Standard non polar	33892256
8,10-Hentriacontanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C	3564.6	Semi standard non polar	33892256
8,10-Hentriacontanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C	3434.1	Standard non polar	33892256
8,10-Hentriacontanedione,1TMS,isomer #3	CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3558.7	Semi standard non polar	33892256
8,10-Hentriacontanedione,1TMS,isomer #3	CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3434.2	Standard non polar	33892256
8,10-Hentriacontanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C	3593.4	Semi standard non polar	33892256
8,10-Hentriacontanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C	3402.1	Standard non polar	33892256
8,10-Hentriacontanedione,2TMS,isomer #1	CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3601.8	Semi standard non polar	33892256
8,10-Hentriacontanedione,2TMS,isomer #1	CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3457.8	Standard non polar	33892256
8,10-Hentriacontanedione,2TMS,isomer #2	CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3585.0	Semi standard non polar	33892256
8,10-Hentriacontanedione,2TMS,isomer #2	CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3440.1	Standard non polar	33892256
8,10-Hentriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3603.0	Semi standard non polar	33892256
8,10-Hentriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3456.6	Standard non polar	33892256
8,10-Hentriacontanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C	3852.0	Semi standard non polar	33892256
8,10-Hentriacontanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C	3514.7	Standard non polar	33892256
8,10-Hentriacontanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C	3815.4	Semi standard non polar	33892256
8,10-Hentriacontanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCC)O[Si](C)(C)C(C)(C)C	3531.1	Standard non polar	33892256
8,10-Hentriacontanedione,1TBDMS,isomer #3	CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3810.7	Semi standard non polar	33892256
8,10-Hentriacontanedione,1TBDMS,isomer #3	CCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3531.9	Standard non polar	33892256
8,10-Hentriacontanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C	3852.9	Semi standard non polar	33892256
8,10-Hentriacontanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C	3514.0	Standard non polar	33892256
8,10-Hentriacontanedione,2TBDMS,isomer #1	CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4184.0	Semi standard non polar	33892256
8,10-Hentriacontanedione,2TBDMS,isomer #1	CCCCCCC=C(C=C(CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3710.0	Standard non polar	33892256
8,10-Hentriacontanedione,2TBDMS,isomer #2	CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4105.0	Semi standard non polar	33892256
8,10-Hentriacontanedione,2TBDMS,isomer #2	CCCCCCC=C(CC(=CCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3657.2	Standard non polar	33892256
8,10-Hentriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4185.7	Semi standard non polar	33892256
8,10-Hentriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC=C(C=C(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3709.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8,10-Hentriacontanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2849200000-a77b1f976513ffe532bd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,10-Hentriacontanedione 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 - 8,10-Hentriacontanedione 10V, Positive-QTOF	splash10-014i-0101900000-5e3934a4a32d55ee57e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 20V, Positive-QTOF	splash10-062a-2946300000-4cc7414adfeb86667c20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 40V, Positive-QTOF	splash10-006x-5984300000-34e3d5b1927ca9ab15ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 10V, Negative-QTOF	splash10-03di-0101900000-32d7f27bbddfd85a4dbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 20V, Negative-QTOF	splash10-03fr-2819800000-6d0649a79db1425b99b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 40V, Negative-QTOF	splash10-0a4v-9313100000-ae34ec36b51b1d209a0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 10V, Positive-QTOF	splash10-014j-1001900000-bf67df8779b340741a0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 20V, Positive-QTOF	splash10-002b-7202900000-9ae6cefbe66a7f20f011	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 40V, Positive-QTOF	splash10-052e-9000000000-fb4886efee90372e4d6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 10V, Negative-QTOF	splash10-03di-0000900000-da9b29175ad8845ec720	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 20V, Negative-QTOF	splash10-03dj-1301900000-b4e58221b6caf82c08f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,10-Hentriacontanedione 40V, Negative-QTOF	splash10-0a4m-9302200000-8d30597f48fb8d0f6536	2021-09-22	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

FDB014223

KNApSAcK ID

Not Available

Chemspider ID

16372452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13915231

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 8,10-Hentriacontanedione (HMDB0035531)

MOL for HMDB0035531 (8,10-Hentriacontanedione)

3D MOL for HMDB0035531 (8,10-Hentriacontanedione)

3D SDF for HMDB0035531 (8,10-Hentriacontanedione)

3D-SDF for HMDB0035531 (8,10-Hentriacontanedione)

PDB for HMDB0035531 (8,10-Hentriacontanedione)

3D PDB for HMDB0035531 (8,10-Hentriacontanedione)

SMILES for HMDB0035531 (8,10-Hentriacontanedione)

INCHI for HMDB0035531 (8,10-Hentriacontanedione)

Structure for HMDB0035531 (8,10-Hentriacontanedione)

3D Structure for HMDB0035531 (8,10-Hentriacontanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra