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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:43:10 UTC

Update Date

2021-09-23 06:43:10 UTC

HMDB ID

HMDB0302115

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tritriacontan-14-one

Description

Tritriacontan-14-one is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Tritriacontan-14-one is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Tritriacontan-14-one can be found in potato, which makes tritriacontan-14-one a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212282D          

 34 33  0  0  0  0            999 V2000
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    0.5672   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8644    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1499    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0302115
     RDKit          3D
Tritriacontan-14-one
100 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241212282D          

 34 33  0  0  0  0            999 V2000
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 28  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1 30  2  0  0  0  0
 29 31  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302115

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H66O/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-33(34)31-29-27-25-23-21-14-12-10-8-6-4-2/h3-32H2,1-2H3

> <INCHI_KEY>
WRWSTHSCCMVQFG-UHFFFAOYSA-N

> <FORMULA>
C33H66O

> <MOLECULAR_WEIGHT>
478.8765

> <EXACT_MASS>
478.511366734

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
69.59693697760005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontan-14-one

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
13.955274122333332

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
154.2766

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontan-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302115
     RDKit          3D
Tritriacontan-14-one
100 99  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.275  -1.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.059  -0.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.059   1.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.275   1.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.614   1.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.280   1.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.946   1.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.613   1.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.279   1.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.945   1.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.612   1.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.278   1.210   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.944   1.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.611   1.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.277   1.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.943   1.210   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.610   1.980   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.276   1.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.942   1.980   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.609   1.210   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.944  -1.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.611  -0.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.277  -1.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.943  -0.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.610  -1.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.276  -0.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.942  -1.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.609  -0.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.278  -0.330   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.275  -2.640   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.612  -1.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.945  -0.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.279  -1.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.613  -0.330   0.000  0.00  0.00           C+0
CONECT    1   28    2   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4   20    3                                                       
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   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    4   19                                                       
CONECT   21   22   29                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28    1   27                                                       
CONECT   29   21   31                                                       
CONECT   30    1                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0302115
HETATM    1  C1  UNL     1     -13.008  -0.055   1.514  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.626   0.473   1.793  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.635  -0.411   1.021  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.951  -0.335  -0.467  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.992  -1.197  -1.213  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.569  -0.762  -0.993  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.374   0.638  -1.450  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.917   1.111  -1.274  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.497   1.082   0.141  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.158   1.550   0.484  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.906   0.876   0.078  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.676   0.696  -1.352  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.365   0.177  -1.825  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.848  -1.123  -1.477  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.568  -1.537  -0.095  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.609  -0.686   0.660  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.729  -0.588   0.011  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.414  -1.912  -0.140  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.775  -1.743  -0.823  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.615  -0.853  -0.007  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.145  -1.285   1.005  1.00  0.00           O  
HETATM   22  C21 UNL     1       3.817   0.561  -0.416  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.053   0.651  -1.302  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.314   2.045  -1.742  1.00  0.00           C  
HETATM   25  C24 UNL     1       5.519   3.099  -0.740  1.00  0.00           C  
HETATM   26  C25 UNL     1       6.649   3.060   0.183  1.00  0.00           C  
HETATM   27  C26 UNL     1       6.784   1.931   1.128  1.00  0.00           C  
HETATM   28  C27 UNL     1       8.015   2.198   2.009  1.00  0.00           C  
HETATM   29  C28 UNL     1       8.193   1.076   2.987  1.00  0.00           C  
HETATM   30  C29 UNL     1       8.389  -0.235   2.299  1.00  0.00           C  
HETATM   31  C30 UNL     1       9.606  -0.233   1.398  1.00  0.00           C  
HETATM   32  C31 UNL     1       9.694  -1.606   0.762  1.00  0.00           C  
HETATM   33  C32 UNL     1      10.912  -1.641  -0.154  1.00  0.00           C  
HETATM   34  C33 UNL     1      11.041  -2.992  -0.814  1.00  0.00           C  
HETATM   35  H1  UNL     1     -13.297   0.364   0.507  1.00  0.00           H  
HETATM   36  H2  UNL     1     -12.968  -1.153   1.445  1.00  0.00           H  
HETATM   37  H3  UNL     1     -13.725   0.328   2.273  1.00  0.00           H  
HETATM   38  H4  UNL     1     -11.573   1.518   1.408  1.00  0.00           H  
HETATM   39  H5  UNL     1     -11.345   0.434   2.851  1.00  0.00           H  
HETATM   40  H6  UNL     1     -10.810  -1.447   1.364  1.00  0.00           H  
HETATM   41  H7  UNL     1      -9.601  -0.123   1.236  1.00  0.00           H  
HETATM   42  H8  UNL     1     -10.929   0.696  -0.844  1.00  0.00           H  
HETATM   43  H9  UNL     1     -12.003  -0.715  -0.641  1.00  0.00           H  
HETATM   44  H10 UNL     1     -10.060  -2.260  -0.892  1.00  0.00           H  
HETATM   45  H11 UNL     1     -10.169  -1.187  -2.312  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.225  -0.979   0.030  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.922  -1.426  -1.645  1.00  0.00           H  
HETATM   48  H14 UNL     1      -9.041   1.345  -0.881  1.00  0.00           H  
HETATM   49  H15 UNL     1      -8.606   0.774  -2.519  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.913   2.204  -1.586  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.362   0.520  -1.992  1.00  0.00           H  
HETATM   52  H18 UNL     1      -6.700   0.079   0.629  1.00  0.00           H  
HETATM   53  H19 UNL     1      -7.250   1.753   0.691  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.143   1.733   1.633  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.032   2.662   0.156  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.838  -0.077   0.676  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.077   1.577   0.458  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.009   1.559  -1.947  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.440  -0.140  -1.648  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.435   0.206  -2.964  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.537   0.946  -1.658  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.868  -1.245  -2.060  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.454  -1.975  -1.946  1.00  0.00           H  
HETATM   64  H30 UNL     1      -2.473  -1.850   0.455  1.00  0.00           H  
HETATM   65  H31 UNL     1      -1.020  -2.551  -0.180  1.00  0.00           H  
HETATM   66  H32 UNL     1      -0.450  -1.177   1.661  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.971   0.329   0.887  1.00  0.00           H  
HETATM   68  H34 UNL     1       1.373   0.142   0.573  1.00  0.00           H  
HETATM   69  H35 UNL     1       0.585  -0.174  -1.021  1.00  0.00           H  
HETATM   70  H36 UNL     1       0.855  -2.586  -0.842  1.00  0.00           H  
HETATM   71  H37 UNL     1       1.598  -2.422   0.812  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.256  -2.728  -0.918  1.00  0.00           H  
HETATM   73  H39 UNL     1       2.637  -1.346  -1.845  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.899   1.213   0.467  1.00  0.00           H  
HETATM   75  H41 UNL     1       2.950   0.898  -1.032  1.00  0.00           H  
HETATM   76  H42 UNL     1       5.877   0.054  -0.937  1.00  0.00           H  
HETATM   77  H43 UNL     1       4.733   0.096  -2.261  1.00  0.00           H  
HETATM   78  H44 UNL     1       6.230   2.005  -2.407  1.00  0.00           H  
HETATM   79  H45 UNL     1       4.483   2.312  -2.458  1.00  0.00           H  
HETATM   80  H46 UNL     1       4.559   3.255  -0.147  1.00  0.00           H  
HETATM   81  H47 UNL     1       5.592   4.098  -1.302  1.00  0.00           H  
HETATM   82  H48 UNL     1       7.610   3.140  -0.432  1.00  0.00           H  
HETATM   83  H49 UNL     1       6.656   4.019   0.780  1.00  0.00           H  
HETATM   84  H50 UNL     1       5.887   1.782   1.720  1.00  0.00           H  
HETATM   85  H51 UNL     1       7.099   1.001   0.570  1.00  0.00           H  
HETATM   86  H52 UNL     1       7.781   3.108   2.592  1.00  0.00           H  
HETATM   87  H53 UNL     1       8.894   2.396   1.395  1.00  0.00           H  
HETATM   88  H54 UNL     1       9.034   1.258   3.671  1.00  0.00           H  
HETATM   89  H55 UNL     1       7.251   1.004   3.585  1.00  0.00           H  
HETATM   90  H56 UNL     1       7.481  -0.573   1.775  1.00  0.00           H  
HETATM   91  H57 UNL     1       8.598  -1.013   3.072  1.00  0.00           H  
HETATM   92  H58 UNL     1      10.489  -0.016   2.001  1.00  0.00           H  
HETATM   93  H59 UNL     1       9.481   0.508   0.559  1.00  0.00           H  
HETATM   94  H60 UNL     1       8.767  -1.742   0.162  1.00  0.00           H  
HETATM   95  H61 UNL     1       9.781  -2.394   1.510  1.00  0.00           H  
HETATM   96  H62 UNL     1      10.825  -0.882  -0.954  1.00  0.00           H  
HETATM   97  H63 UNL     1      11.808  -1.490   0.474  1.00  0.00           H  
HETATM   98  H64 UNL     1      10.433  -3.764  -0.273  1.00  0.00           H  
HETATM   99  H65 UNL     1      12.112  -3.291  -0.868  1.00  0.00           H  
HETATM  100  H66 UNL     1      10.663  -2.946  -1.859  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   21   22
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   98   99  100
END

HMDB0302115
     RDKit          3D
Tritriacontan-14-one
100 99  0  0  0  0  0  0  0  0999 V2000
  -13.0083   -0.0552    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6265    0.4731    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6350   -0.4108    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9508   -0.3349   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9916   -1.1969   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5688   -0.7620   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3742    0.6379   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    1.1110   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    1.0816    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    1.5496    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    0.8761    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    0.6957   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    0.1770   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -1.1230   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -1.5375   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -0.6863    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.5877    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.9120   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -1.7425   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -0.8533   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.2854    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    0.5609   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    0.6507   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    2.0450   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    3.0987   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    3.0602    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844    1.9312    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152    2.1983    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930    1.0763    2.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -0.2346    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6058   -0.2333    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938   -1.6062    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   -1.6405   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0410   -2.9918   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2973    0.3637    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9678   -1.1525    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7247    0.3278    2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5730    1.5183    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3450    0.4340    2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8099   -1.4472    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6012   -0.1231    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9291    0.6961   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0029   -0.7153   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0605   -2.2601   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1688   -1.1870   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2247   -0.9793    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216   -1.4262   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0412    1.3446   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6061    0.7739   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9129    2.2042   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617    0.5198   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6996    0.0792    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2498    1.7534    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    1.7325    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    2.6617    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -0.0767    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    1.5771    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.5585   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.1398   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    0.2062   -2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.9464   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -1.2453   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -1.9749   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -1.8503    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -2.5507   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.1770    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.3286    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    0.1416    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.1739   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -2.5862   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -2.4225    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -2.7282   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.3461   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    1.2131    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    0.8976   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    0.0542   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    0.0957   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296    2.0053   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.3117   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    3.2548   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    4.0975   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098    3.1398   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    4.0186    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    1.7821    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995    1.0009    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811    3.1079    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941    2.3961    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337    1.2581    3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    1.0045    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813   -0.5733    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -1.0130    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4888   -0.0161    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811    0.5083    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -1.7421    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7814   -2.3937    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8254   -0.8824   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -1.4897    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   -3.7638   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   -3.2914   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633   -2.9458   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 34 98  1  0
 34 99  1  0
 34100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₆₆O

Average Molecular Weight

478.8765

Monoisotopic Molecular Weight

478.511366734

IUPAC Name

tritriacontan-14-one

Traditional Name

tritriacontan-14-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C33H66O/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-33(34)31-29-27-25-23-21-14-12-10-8-6-4-2/h3-32H2,1-2H3

InChI Key

WRWSTHSCCMVQFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.85	ALOGPS
logP	13.96	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	154.28 m³·mol⁻¹	ChemAxon
Polarizability	69.6 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
AllCCS	[M+H]+	246.218	32859911
AllCCS	[M+H-H2O]+	244.698	32859911
AllCCS	[M+Na]+	248.01	32859911
AllCCS	[M+NH4]+	247.612	32859911
AllCCS	[M-H]-	224.59	32859911
AllCCS	[M+Na-2H]-	228.448	32859911
AllCCS	[M+HCOO]-	232.83	32859911
DeepCCS	[M+H]+	224.936	30932474
DeepCCS	[M-H]-	222.386	30932474
DeepCCS	[M-2H]-	255.588	30932474
DeepCCS	[M+Na]+	231.279	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tritriacontan-14-one,1TMS,isomer #1	CCCCCCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3612.6	Semi standard non polar	33892256
Tritriacontan-14-one,1TMS,isomer #1	CCCCCCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3542.9	Standard non polar	33892256
Tritriacontan-14-one,1TMS,isomer #1	CCCCCCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3387.3	Standard polar	33892256
Tritriacontan-14-one,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCCCCCC)O[Si](C)(C)C	3612.6	Semi standard non polar	33892256
Tritriacontan-14-one,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCCCCCC)O[Si](C)(C)C	3542.9	Standard non polar	33892256
Tritriacontan-14-one,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCCCCCC)O[Si](C)(C)C	3387.3	Standard polar	33892256
Tritriacontan-14-one,1TBDMS,isomer #1	CCCCCCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3897.0	Semi standard non polar	33892256
Tritriacontan-14-one,1TBDMS,isomer #1	CCCCCCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3625.1	Standard non polar	33892256
Tritriacontan-14-one,1TBDMS,isomer #1	CCCCCCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3497.5	Standard polar	33892256
Tritriacontan-14-one,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3897.0	Semi standard non polar	33892256
Tritriacontan-14-one,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3625.1	Standard non polar	33892256
Tritriacontan-14-one,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3497.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 10V, Positive-QTOF	splash10-004i-0011900000-08cde5cfb51f57457e35	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 20V, Positive-QTOF	splash10-0wos-0194400000-414357883fa10c586102	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 40V, Positive-QTOF	splash10-01bc-3498300000-404addf4842403666671	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 10V, Negative-QTOF	splash10-004i-0010900000-65096a776f8b426ad00f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 20V, Negative-QTOF	splash10-004i-0053900000-52d902844cbc391506df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 40V, Negative-QTOF	splash10-0a4l-9087300000-b5e7f10f14f5796a2816	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 10V, Positive-QTOF	splash10-03fr-2000900000-1ea0a4cac63dd52244bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 20V, Positive-QTOF	splash10-08fr-9210600000-ae4abc62008ed0a0cfcf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 40V, Positive-QTOF	splash10-0a4l-9000000000-a39bb57e24ffea6cd577	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 10V, Negative-QTOF	splash10-004i-0000900000-20c12b2084894069e8e4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 20V, Negative-QTOF	splash10-004i-0010900000-649975f8ced50c5e814c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritriacontan-14-one 40V, Negative-QTOF	splash10-0a6u-1248900000-9250c0ea999b0d93f1fc	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001876

KNApSAcK ID

C00034911

Chemspider ID

59696656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86092269

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

Not Available

Showing metabocard for Tritriacontan-14-one (HMDB0302115)

MOL for HMDB0302115 (Tritriacontan-14-one)

3D MOL for HMDB0302115 (Tritriacontan-14-one)

3D SDF for HMDB0302115 (Tritriacontan-14-one)

3D-SDF for HMDB0302115 (Tritriacontan-14-one)

PDB for HMDB0302115 (Tritriacontan-14-one)

3D PDB for HMDB0302115 (Tritriacontan-14-one)

SMILES for HMDB0302115 (Tritriacontan-14-one)

INCHI for HMDB0302115 (Tritriacontan-14-one)

Structure for HMDB0302115 (Tritriacontan-14-one)

3D Structure for HMDB0302115 (Tritriacontan-14-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra