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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:06:11 UTC

Update Date

2021-09-23 23:06:11 UTC

HMDB ID

HMDB0303073

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,10,14-Trimethylpentadecan-2-one

Description

6,10,14-trimethylpentadecan-2-one, also known as hexahydrofarnesylacetone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 6,10,14-trimethylpentadecan-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 6,10,14-trimethylpentadecan-2-one is a celery, fat, and herbal tasting compound and can be found in a number of food items such as sweet basil, common oregano, roselle, and wild celery, which makes 6,10,14-trimethylpentadecan-2-one a potential biomarker for the consumption of these food products.

Structure

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

HMDB0303073
     RDKit          3D
6,10,14-Trimethylpentadecan-2-one
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.2650    0.9997   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.0922   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    2.0766   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    0.0418    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.2873    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.3263    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856   -0.9709   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -2.1320    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.8137   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -0.4930    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.3854   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -0.0698   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -1.0643    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.0407   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    0.3578   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896    0.4952   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146    0.8167   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    2.1012    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683   -0.2926    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    1.7638   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -0.0096   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    1.1471   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    0.0070    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -0.9762    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4798    1.1634   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.4897    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1120   -1.7997    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9521    0.5164    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2294   -1.4777    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0477    1.3537   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785   -0.4605   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9270   -0.1542    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6126   -0.3356    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2470   -1.2415   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 18 50  1  0
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 19 54  1  0
 19 55  1  0
M  END


  Mrv0541 02241221252D          

 19 18  0  0  0  0            999 V2000
    6.7105   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303073

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3

> <INCHI_KEY>
WHWDWIHXSPCOKZ-UHFFFAOYSA-N

> <FORMULA>
C18H36O

> <MOLECULAR_WEIGHT>
268.4778

> <EXACT_MASS>
268.276615774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15854201956746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10,14-trimethylpentadecan-2-one

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
6.558128259333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643326578756167

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270869926130766

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
85.0785

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10,14-trimethylpentadecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303073
     RDKit          3D
6,10,14-Trimethylpentadecan-2-one
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.2650    0.9997   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.0922   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    2.0766   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    0.0418    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.2873    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.3263    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856   -0.9709   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -2.1320    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.8137   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -0.4930    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.3854   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -0.0698   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5683   -0.2926    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 54  1  0
 19 55  1  0
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  O   UNK     0      12.526  -8.772   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.194  -8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.527  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.861  -8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528  -8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.862  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.196  -8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.529  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529  -6.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863  -8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.531  -8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.864  -6.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.198  -8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.195  -6.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.860  -6.462   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    6                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0303073
HETATM    1  C1  UNL     1       7.265   1.000  -1.605  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.189   1.092  -0.551  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.483   2.077  -0.624  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.046   0.042   0.468  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.905   0.287   1.383  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.590   0.326   0.677  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.286  -0.971  -0.043  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.233  -2.132   0.925  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.993  -0.814  -0.789  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.813  -0.493   0.098  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.385  -0.385  -0.823  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.657  -0.070  -0.121  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.082  -1.064   0.903  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.741   0.041  -1.191  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.026   0.358  -0.494  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.190   0.495  -1.447  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.415   0.817  -0.579  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.195   2.101   0.186  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.568  -0.293   0.413  1.00  0.00           C  
HETATM   20  H1  UNL     1       8.039   1.764  -1.465  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.716  -0.010  -1.545  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.745   1.147  -2.573  1.00  0.00           H  
HETATM   23  H4  UNL     1       6.988   0.007   1.063  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.916  -0.976   0.023  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.877  -0.422   2.233  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.055   1.297   1.854  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.480   1.163  -0.034  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.756   0.490   1.420  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.073  -1.213  -0.788  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.189  -2.708   0.893  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.423  -2.818   0.617  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.112  -1.800   1.981  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.798  -1.724  -1.411  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.150   0.007  -1.535  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.695  -1.298   0.820  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.952   0.516   0.548  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.499  -1.363  -1.341  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.205   0.394  -1.587  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.518   0.917   0.395  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.229  -1.478   1.478  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.705  -0.516   1.665  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.748  -1.850   0.501  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.786  -0.901  -1.753  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.525   0.844  -1.921  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.920   1.288   0.068  1.00  0.00           H  
HETATM   46  H27 UNL     1      -4.268  -0.524   0.161  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.048   1.354  -2.144  1.00  0.00           H  
HETATM   48  H29 UNL     1      -5.379  -0.460  -1.970  1.00  0.00           H  
HETATM   49  H30 UNL     1      -7.318   0.892  -1.211  1.00  0.00           H  
HETATM   50  H31 UNL     1      -5.537   2.791  -0.378  1.00  0.00           H  
HETATM   51  H32 UNL     1      -7.193   2.587   0.276  1.00  0.00           H  
HETATM   52  H33 UNL     1      -5.845   1.919   1.224  1.00  0.00           H  
HETATM   53  H34 UNL     1      -5.927  -0.154   1.306  1.00  0.00           H  
HETATM   54  H35 UNL     1      -7.613  -0.336   0.790  1.00  0.00           H  
HETATM   55  H36 UNL     1      -6.247  -1.241  -0.062  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    9   29
CONECT    8   30   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   14   39
CONECT   13   40   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   19   49
CONECT   18   50   51   52
CONECT   19   53   54   55
END

HMDB0303073
     RDKit          3D
6,10,14-Trimethylpentadecan-2-one
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.2650    0.9997   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.0922   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    2.0766   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    0.0418    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.2873    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.3263    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856   -0.9709   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -2.1320    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.8137   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -0.4930    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.3854   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -0.0698   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -1.0643    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.0407   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    0.3578   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896    0.4952   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146    0.8167   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    2.1012    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683   -0.2926    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    1.7638   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -0.0096   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    1.1471   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    0.0070    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -0.9762    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -0.4219    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    1.2972    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798    1.1634   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.4897    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -1.2127   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -2.7083    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -2.8182    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.7997    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -1.7238   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    0.0067   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.2978    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    0.5164    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -1.3635   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    0.3939   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    0.9173    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.4777    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.5158    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -1.8496    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.9010   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    0.8438   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    1.2880    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -0.5236    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477    1.3537   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785   -0.4605   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182    0.8919   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365    2.7912   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934    2.5871    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450    1.9191    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270   -0.1542    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6126   -0.3356    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2470   -1.2415   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexahydrofarnesylacetone	MeSH

Chemical Formula

C₁₈H₃₆O

Average Molecular Weight

268.4778

Monoisotopic Molecular Weight

268.276615774

IUPAC Name

6,10,14-trimethylpentadecan-2-one

Traditional Name

6,10,14-trimethylpentadecan-2-one

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)=O

InChI Identifier

InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3

InChI Key

WHWDWIHXSPCOKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Wild celery (FooDB: FOOD00015)

Herb

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Fruit

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

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	7.48	ALOGPS
logP	6.56	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
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	12	ChemAxon
Refractivity	85.08 m³·mol⁻¹	ChemAxon
Polarizability	36.16 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]+	179.49	32859911
AllCCS	[M+H-H2O]+	176.467	32859911
AllCCS	[M+Na]+	183.097	32859911
AllCCS	[M+NH4]+	182.292	32859911
AllCCS	[M-H]-	177.538	32859911
AllCCS	[M+Na-2H]-	179.248	32859911
AllCCS	[M+HCOO]-	181.267	32859911
DeepCCS	[M+H]+	173.457	30932474
DeepCCS	[M-H]-	170.646	30932474
DeepCCS	[M-2H]-	206.413	30932474
DeepCCS	[M+Na]+	182.272	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,10,14-Trimethylpentadecan-2-one,1TMS,isomer #1	CC(=CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C	1977.4	Semi standard non polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TMS,isomer #1	CC(=CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C	1954.1	Standard non polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TMS,isomer #1	CC(=CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C	1935.3	Standard polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TMS,isomer #2	C=C(CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C	1954.1	Semi standard non polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TMS,isomer #2	C=C(CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C	1974.6	Standard non polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TMS,isomer #2	C=C(CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C	1928.9	Standard polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TBDMS,isomer #1	CC(=CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C	2219.1	Semi standard non polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TBDMS,isomer #1	CC(=CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C	2125.2	Standard non polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TBDMS,isomer #1	CC(=CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C	2084.1	Standard polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TBDMS,isomer #2	C=C(CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C	2195.3	Semi standard non polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TBDMS,isomer #2	C=C(CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C	2134.3	Standard non polar	33892256
6,10,14-Trimethylpentadecan-2-one,1TBDMS,isomer #2	C=C(CCCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C	2092.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9100000000-27ee6443769e62578c06	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 10V, Positive-QTOF	splash10-0gb9-0190000000-b1776bbab8509334f813	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 20V, Positive-QTOF	splash10-0lmi-6940000000-a2b92e219d720d495f53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 40V, Positive-QTOF	splash10-0ab9-9400000000-c2ff0bd1d36835e7baff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 10V, Negative-QTOF	splash10-014i-0090000000-2fb5774d23a1915aa528	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 20V, Negative-QTOF	splash10-014i-2090000000-3142a9cdc7a0dbd7f88f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 40V, Negative-QTOF	splash10-0a4i-9440000000-1ce34a64d0efc0924b78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 10V, Positive-QTOF	splash10-0uxr-3390000000-f18695941cf93bcd5983	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 20V, Positive-QTOF	splash10-0cki-9500000000-4756e8503d4fbf87205d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 40V, Positive-QTOF	splash10-0a4i-9000000000-e4ea55fc1167775b5d96	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 10V, Negative-QTOF	splash10-014i-0090000000-f8d52a37bd931625f189	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 20V, Negative-QTOF	splash10-066r-4090000000-16284271fe8adb9ccca8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethylpentadecan-2-one 40V, Negative-QTOF	splash10-0pb9-9760000000-6a69ddbe4a52e7731023	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

FDB007640

KNApSAcK ID

Not Available

Chemspider ID

9979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 6,10,14-Trimethylpentadecan-2-one (HMDB0303073)

MOL for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

3D MOL for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

3D SDF for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

3D-SDF for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

PDB for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

3D PDB for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

SMILES for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

INCHI for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

Structure for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

3D Structure for HMDB0303073 (6,10,14-Trimethylpentadecan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra