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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:19:54 UTC

Update Date

2021-09-26 23:11:29 UTC

HMDB ID

HMDB0256073

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1,1-Trifluoroheptadecan-2-one

Description

1,1,1-trifluoroheptadecan-2-one belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group. Based on a literature review very few articles have been published on 1,1,1-trifluoroheptadecan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,1-trifluoroheptadecan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,1-Trifluoroheptadecan-2-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256073
     RDKit          3D
1,1,1-Trifluoroheptadecan-2-one
 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.9024   -0.3083   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.4632    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.4508   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    1.1797   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    0.5831    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.8655   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -1.4604    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.7476    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -0.8086   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -0.1004   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -0.7047    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.0599    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.0241   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529    0.7675   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.2053    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.0087    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    2.0647    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    0.5723   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    0.4188   -1.6083 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1320   -0.6571    0.1525 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    1.4806   -0.2068 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6427   -1.1500   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6134    0.3593   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4821   -0.8464    0.3314 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
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 18 19  1  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
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 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
M  END


  Mrv1652309112118202D          

 21 20  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   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
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   18.8565    5.1118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256073

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3

> <INCHI_KEY>
MAHYXYTYTLCTQD-UHFFFAOYSA-N

> <FORMULA>
C17H31F3O

> <MOLECULAR_WEIGHT>
308.429

> <EXACT_MASS>
308.232700107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70980938853458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trifluoroheptadecan-2-one

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.7185369386666665

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.326200725041822

> <JCHEM_PKA_STRONGEST_BASIC>
-9.52811126854792

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
81.6449

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1-trifluoroheptadecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256073
     RDKit          3D
1,1,1-Trifluoroheptadecan-2-one
 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.9024   -0.3083   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.4632    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.4508   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    1.1797   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    0.5831    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.8655   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -1.4604    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2274    0.0599    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2529    0.7675   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.2053    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.0087    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    2.0647    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    0.5723   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    0.4188   -1.6083 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1320   -0.6571    0.1525 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    1.4806   -0.2068 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6427   -1.1500   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8208    0.9363    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.2012   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8311    0.2626    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821   -0.8464    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+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      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      32.532   6.462   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0      35.199   9.542   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      34.635   7.438   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      33.095  10.106   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0256073
HETATM    1  C1  UNL     1      -7.902  -0.308  -0.107  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.613   0.463   0.197  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.816   0.451  -1.088  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.497   1.180  -0.962  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.610   0.583   0.085  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.274  -0.865  -0.205  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.385  -1.460   0.843  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.057  -0.748   0.989  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.314  -0.809  -0.325  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.027  -0.100  -0.220  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.934  -0.705   0.812  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.227   0.060   0.861  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.929   0.024  -0.450  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.253   0.768  -0.422  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.219   0.205   0.576  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.460   1.009   0.509  1.00  0.00           C  
HETATM   17  O1  UNL     1       7.503   2.065   1.100  1.00  0.00           O  
HETATM   18  C17 UNL     1       8.652   0.572  -0.254  1.00  0.00           C  
HETATM   19  F1  UNL     1       8.325   0.419  -1.608  1.00  0.00           F  
HETATM   20  F2  UNL     1       9.132  -0.657   0.152  1.00  0.00           F  
HETATM   21  F3  UNL     1       9.669   1.481  -0.207  1.00  0.00           F  
HETATM   22  H1  UNL     1      -7.643  -1.150  -0.775  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.288  -0.731   0.822  1.00  0.00           H  
HETATM   24  H3  UNL     1      -8.613   0.359  -0.635  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.839   1.485   0.535  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.029  -0.128   0.944  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.684  -0.613  -1.367  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.446   0.911  -1.875  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.742   2.217  -0.632  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.043   1.254  -1.950  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.150   0.652   1.064  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.676   1.199   0.107  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.255  -1.421  -0.158  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.840  -0.924  -1.207  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.911  -1.434   1.830  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.183  -2.530   0.636  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.491  -1.246   1.803  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.186   0.304   1.303  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.918  -0.296  -1.098  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.181  -1.857  -0.663  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.821   0.936   0.049  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.527  -0.201  -1.214  1.00  0.00           H  
HETATM   43  H22 UNL     1       2.104  -1.769   0.480  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.459  -0.773   1.816  1.00  0.00           H  
HETATM   45  H24 UNL     1       3.868  -0.413   1.660  1.00  0.00           H  
HETATM   46  H25 UNL     1       3.022   1.083   1.232  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.335   0.570  -1.239  1.00  0.00           H  
HETATM   48  H27 UNL     1       4.035  -1.012  -0.804  1.00  0.00           H  
HETATM   49  H28 UNL     1       5.068   1.826  -0.230  1.00  0.00           H  
HETATM   50  H29 UNL     1       5.703   0.658  -1.427  1.00  0.00           H  
HETATM   51  H30 UNL     1       5.831   0.263   1.619  1.00  0.00           H  
HETATM   52  H31 UNL     1       6.482  -0.846   0.331  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   17   18
CONECT   18   19   20   21
END

HMDB0256073
     RDKit          3D
1,1,1-Trifluoroheptadecan-2-one
 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.9024   -0.3083   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.4632    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.4508   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    1.1797   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    0.5831    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.8655   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -1.4604    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.7476    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -0.8086   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -0.1004   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -0.7047    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.0599    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.0241   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529    0.7675   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.2053    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.0087    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    2.0647    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    0.5723   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    0.4188   -1.6083 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1320   -0.6571    0.1525 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    1.4806   -0.2068 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6427   -1.1500   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2884   -0.7309    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6134    0.3593   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8390    1.4850    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286   -0.1281    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838   -0.6133   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4457    0.9112   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422    2.2167   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430    1.2540   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496    0.6522    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    1.1994    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -1.4212   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.9244   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -1.4343    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -2.5297    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -1.2455    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    0.3043    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -0.2958   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.8566   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.9363    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.2012   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -1.7685    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.7734    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -0.4126    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    1.0827    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.5704   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -1.0123   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.8257   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    0.6581   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311    0.2626    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821   -0.8464    0.3314 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Palmitoyl trifluoromethyl ketone	MeSH

Chemical Formula

C₁₇H₃₁F₃O

Average Molecular Weight

308.429

Monoisotopic Molecular Weight

308.232700107

IUPAC Name

1,1,1-trifluoroheptadecan-2-one

Traditional Name

1,1,1-trifluoroheptadecan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)C(F)(F)F

InChI Identifier

InChI=1S/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3

InChI Key

MAHYXYTYTLCTQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-haloketones

Alternative Parents

Substituents

Alpha-haloketone
Organic oxide
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	7.69	ALOGPS
logP	7.72	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-9.5	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	15	ChemAxon
Refractivity	81.64 m³·mol⁻¹	ChemAxon
Polarizability	35.71 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]+	182.755	30932474
DeepCCS	[M-H]-	179.302	30932474
DeepCCS	[M-2H]-	214.818	30932474
DeepCCS	[M+Na]+	191.108	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	180.5	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.8	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1,1-Trifluoroheptadecan-2-one	CCCCCCCCCCCCCCCC(=O)C(F)(F)F	1662.6	Standard polar	33892256
1,1,1-Trifluoroheptadecan-2-one	CCCCCCCCCCCCCCCC(=O)C(F)(F)F	1789.0	Standard non polar	33892256
1,1,1-Trifluoroheptadecan-2-one	CCCCCCCCCCCCCCCC(=O)C(F)(F)F	1726.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,1,1-Trifluoroheptadecan-2-one,1TMS,isomer #1	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C(F)(F)F	1861.4	Semi standard non polar	33892256
1,1,1-Trifluoroheptadecan-2-one,1TMS,isomer #1	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C(F)(F)F	1875.0	Standard non polar	33892256
1,1,1-Trifluoroheptadecan-2-one,1TMS,isomer #1	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C(F)(F)F	1769.1	Standard polar	33892256
1,1,1-Trifluoroheptadecan-2-one,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F	2097.1	Semi standard non polar	33892256
1,1,1-Trifluoroheptadecan-2-one,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F	2027.5	Standard non polar	33892256
1,1,1-Trifluoroheptadecan-2-one,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F	1910.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1,1-Trifluoroheptadecan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-8980000000-90b1f6c6401e42970880	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1,1-Trifluoroheptadecan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4508

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,1,1-Trifluoroheptadecan-2-one (HMDB0256073)

MOL for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

3D MOL for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

3D SDF for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

3D-SDF for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

PDB for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

3D PDB for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

SMILES for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

INCHI for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

Structure for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

3D Structure for HMDB0256073 (1,1,1-Trifluoroheptadecan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra