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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:08:26 UTC

Update Date

2021-09-26 23:04:46 UTC

HMDB ID

HMDB0252282

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one

Description

1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,1,2,2-pentafluoro-7-phenylheptan-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-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

HMDB0252282
     RDKit          3D
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one
 32 32  0  0  0  0  0  0  0  0999 V2000
    2.1559    1.0925    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.1180    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.1913    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -1.1246    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -0.6506    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.6582    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -0.2036    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.1334    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    1.5993   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    0.7371   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.6008   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -1.0661   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.2446   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -0.5302   -1.7437 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -0.1831    0.2379 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    1.6887   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    1.8450   -1.6114 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    2.4509    0.1647 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    2.0553   -1.8243 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -1.4969    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.9884   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.4563    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -2.1286    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.4531   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.2751   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -1.6901    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.0052    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916    1.8333    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    2.6484   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375    1.1017   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532   -1.2926   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -2.1139   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12  7  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
M  END


  Mrv1652309112112082D          

 19 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.6480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.6645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.2355    0.0000 F   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252282

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C(F)(F)C(=O)CCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

> <INCHI_KEY>
ROPVXAWEVYWEQY-UHFFFAOYSA-N

> <FORMULA>
C13H13F5O

> <MOLECULAR_WEIGHT>
280.238

> <EXACT_MASS>
280.088655854

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.882855644294068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1,2,2-pentafluoro-7-phenylheptan-3-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
5.107296975666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.13436198202674

> <JCHEM_PKA_STRONGEST_BASIC>
-8.975699851935373

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
60.39790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2,2-pentafluoro-7-phenylheptan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252282
     RDKit          3D
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one
 32 32  0  0  0  0  0  0  0  0999 V2000
    2.1559    1.0925    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.1180    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.1913    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -1.1246    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -0.6506    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.6582    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -0.2036    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.1334    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    1.5993   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    0.7371   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.6008   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -1.0661   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.2446   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -0.5302   -1.7437 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -0.1831    0.2379 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    1.6887   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    1.8450   -1.6114 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    2.4509    0.1647 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    2.0553   -1.8243 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -1.4969    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.9884   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.4563    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -2.1286    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.4531   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.2751   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -1.6901    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.0052    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916    1.8333    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    2.6484   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375    1.1017   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532   -1.2926   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -2.1139   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12  7  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -5.335  10.780   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -3.231  11.344   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -4.771   8.676   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -1.897  10.574   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -3.437   7.906   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18   19                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   13                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0252282
HETATM    1  O1  UNL     1       2.156   1.093   0.245  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.843   0.118   0.082  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.343  -1.191   0.571  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.995  -1.125   1.196  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.112  -0.651   0.301  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.381  -0.658   1.125  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.558  -0.204   0.338  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.904   1.133   0.304  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.987   1.599  -0.412  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.782   0.737  -1.134  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.451  -0.601  -1.111  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.354  -1.066  -0.385  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.161   0.245  -0.598  1.00  0.00           C  
HETATM   14  F1  UNL     1       4.106  -0.530  -1.744  1.00  0.00           F  
HETATM   15  F2  UNL     1       5.194  -0.183   0.238  1.00  0.00           F  
HETATM   16  C13 UNL     1       4.398   1.689  -0.981  1.00  0.00           C  
HETATM   17  F3  UNL     1       5.606   1.845  -1.611  1.00  0.00           F  
HETATM   18  F4  UNL     1       4.282   2.451   0.165  1.00  0.00           F  
HETATM   19  F5  UNL     1       3.344   2.055  -1.824  1.00  0.00           F  
HETATM   20  H1  UNL     1       3.056  -1.497   1.392  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.444  -1.988  -0.195  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.097  -0.456   2.103  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.764  -2.129   1.645  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.245  -1.453  -0.480  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.060   0.275  -0.230  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.514  -1.690   1.511  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.232   0.005   1.991  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.292   1.833   0.867  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.268   2.648  -0.446  1.00  0.00           H  
HETATM   30  H11 UNL     1      -5.637   1.102  -1.700  1.00  0.00           H  
HETATM   31  H12 UNL     1      -5.053  -1.293  -1.665  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.079  -2.114  -0.356  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    8   12
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   32
CONECT   13   14   15   16
CONECT   16   17   18   19
END

HMDB0252282
     RDKit          3D
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one
 32 32  0  0  0  0  0  0  0  0999 V2000
    2.1559    1.0925    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.1180    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.1913    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -1.1246    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -0.6506    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.6582    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -0.2036    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.1334    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    1.5993   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    0.7371   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.6008   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -1.0661   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.2446   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -0.5302   -1.7437 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -0.1831    0.2379 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    1.6887   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    1.8450   -1.6114 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    2.4509    0.1647 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    2.0553   -1.8243 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -1.4969    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.9884   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.4563    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -2.1286    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.4531   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.2751   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -1.6901    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.0052    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916    1.8333    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    2.6484   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375    1.1017   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532   -1.2926   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -2.1139   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12  7  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₃F₅O

Average Molecular Weight

280.238

Monoisotopic Molecular Weight

280.088655854

IUPAC Name

1,1,1,2,2-pentafluoro-7-phenylheptan-3-one

Traditional Name

1,1,1,2,2-pentafluoro-7-phenylheptan-3-one

CAS Registry Number

Not Available

SMILES

FC(F)(F)C(F)(F)C(=O)CCCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H13F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

InChI Key

ROPVXAWEVYWEQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Alpha-haloketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.86	ALOGPS
logP	5.11	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-9	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	7	ChemAxon
Refractivity	60.4 m³·mol⁻¹	ChemAxon
Polarizability	23.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.695	30932474
DeepCCS	[M-H]-	161.337	30932474
DeepCCS	[M-2H]-	194.224	30932474
DeepCCS	[M+Na]+	169.789	30932474
AllCCS	[M+H]+	161.4	32859911
AllCCS	[M+H-H2O]+	157.9	32859911
AllCCS	[M+NH4]+	164.7	32859911
AllCCS	[M+Na]+	165.6	32859911
AllCCS	[M-H]-	158.5	32859911
AllCCS	[M+Na-2H]-	158.6	32859911
AllCCS	[M+HCOO]-	158.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	19.28 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2437.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	681.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	251.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	426.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	872.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	853.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1775.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	625.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1503.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	559.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	490.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	509.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	564.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one	FC(F)(F)C(F)(F)C(=O)CCCCC1=CC=CC=C1	1464.1	Standard polar	33892256
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one	FC(F)(F)C(F)(F)C(=O)CCCCC1=CC=CC=C1	1288.8	Standard non polar	33892256
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one	FC(F)(F)C(F)(F)C(=O)CCCCC1=CC=CC=C1	1292.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one,1TMS,isomer #1	C[Si](C)(C)OC(=CCCCC1=CC=CC=C1)C(F)(F)C(F)(F)F	1483.7	Semi standard non polar	33892256
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one,1TMS,isomer #1	C[Si](C)(C)OC(=CCCCC1=CC=CC=C1)C(F)(F)C(F)(F)F	1471.6	Standard non polar	33892256
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one,1TMS,isomer #1	C[Si](C)(C)OC(=CCCCC1=CC=CC=C1)C(F)(F)C(F)(F)F	1513.4	Standard polar	33892256
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CCCCC1=CC=CC=C1)C(F)(F)C(F)(F)F	1716.5	Semi standard non polar	33892256
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CCCCC1=CC=CC=C1)C(F)(F)C(F)(F)F	1662.8	Standard non polar	33892256
1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CCCCC1=CC=CC=C1)C(F)(F)C(F)(F)F	1625.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-015c-4900000000-b64751cc97abc3fd99b7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one 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 - 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one 10V, Positive-QTOF	splash10-001i-0090000000-135765f333081e8238bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one 20V, Positive-QTOF	splash10-001l-4490000000-3cded4a82f945bfee750	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one 40V, Positive-QTOF	splash10-052f-9630000000-4cdbe96f65f8e625f58a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one 10V, Negative-QTOF	splash10-004i-0090000000-86f48ca2677701a579b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one 20V, Negative-QTOF	splash10-056r-0490000000-ab703d05f8247bc69fc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one 40V, Negative-QTOF	splash10-03fr-4930000000-f1727c8792c2fd8328bb	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

23333472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24995215

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 1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one (HMDB0252282)

MOL for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

3D MOL for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

3D SDF for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

3D-SDF for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

PDB for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

3D PDB for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

SMILES for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

INCHI for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

Structure for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

3D Structure for HMDB0252282 (1,1,1,2,2-Pentafluoro-7-phenylheptan-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra