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Showing metabocard for Perflexane (HMDB0256323)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:40:55 UTC
Update Date2021-09-26 23:11:54 UTC
HMDB IDHMDB0256323
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerflexane
DescriptionPerflexane, also known as N-perfluorohexane, belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. Based on a literature review a small amount of articles have been published on Perflexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perflexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perflexane 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256323 (Perflexane)

  Mrv1572004191603242D          

 20 19  0  0  0  0            999 V2000
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256323 (Perflexane)

HMDB0256323
     RDKit          3D
Perflexane
 20 19  0  0  0  0  0  0  0  0999 V2000
    4.2015    0.5407   -0.2679 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.2564   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -0.6075   -1.8667 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.4027    0.2448 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    0.5422   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.8698    1.1642 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    1.6897   -0.9582 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.2837   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.6214   -1.7965 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.4799    0.2411 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    0.3716   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.5755   -0.6777 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.6568    1.3285 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.4732   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -1.6942    0.3636 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -0.7621   -1.6414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    0.1950    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.4420    1.5049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    1.3989   -0.5115 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -0.7012   -0.0931 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
Download

3D SDF for HMDB0256323 (Perflexane)

  Mrv1572004191603242D          

 20 19  0  0  0  0            999 V2000
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256323

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20

> <INCHI_KEY>
ZJIJAJXFLBMLCK-UHFFFAOYSA-N

> <FORMULA>
C6F14

> <MOLECULAR_WEIGHT>
338.044

> <EXACT_MASS>
337.977644282

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.45135673505645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetradecafluorohexane

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.884288274666666

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.54120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorohexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256323 (Perflexane)

HMDB0256323
     RDKit          3D
Perflexane
 20 19  0  0  0  0  0  0  0  0999 V2000
    4.2015    0.5407   -0.2679 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.2564   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -0.6075   -1.8667 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.4027    0.2448 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    0.5422   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.8698    1.1642 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    1.6897   -0.9582 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.2837   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.6214   -1.7965 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.4799    0.2411 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    0.3716   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.5755   -0.6777 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.6568    1.3285 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.4732   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -1.6942    0.3636 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -0.7621   -1.6414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    0.1950    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.4420    1.5049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    1.3989   -0.5115 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -0.7012   -0.0931 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
Download

PDB for HMDB0256323 (Perflexane)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.540  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       3.080  -4.620   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       0.000  -4.620   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       3.080  -3.080   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       0.000  -3.080   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       3.080  -6.160   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       0.000  -6.160   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       0.000  -1.540   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       1.540  -9.240   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.080  -7.700   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       0.000  -7.700   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    7    8                                             
CONECT    2    1    4    9   10                                             
CONECT    3    1    5   11   12                                             
CONECT    4    2    6   13   14                                             
CONECT    5    3   15   16   17                                             
CONECT    6    4   18   19   20                                             
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END
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3D PDB for HMDB0256323 (Perflexane)

COMPND    HMDB0256323
HETATM    1  F1  UNL     1       4.202   0.541  -0.268  1.00  0.00           F  
HETATM    2  C1  UNL     1       3.095  -0.256  -0.525  1.00  0.00           C  
HETATM    3  F2  UNL     1       3.069  -0.607  -1.867  1.00  0.00           F  
HETATM    4  F3  UNL     1       3.191  -1.403   0.245  1.00  0.00           F  
HETATM    5  C2  UNL     1       1.852   0.542  -0.193  1.00  0.00           C  
HETATM    6  F4  UNL     1       1.949   0.870   1.164  1.00  0.00           F  
HETATM    7  F5  UNL     1       1.894   1.690  -0.958  1.00  0.00           F  
HETATM    8  C3  UNL     1       0.633  -0.284  -0.464  1.00  0.00           C  
HETATM    9  F6  UNL     1       0.633  -0.621  -1.797  1.00  0.00           F  
HETATM   10  F7  UNL     1       0.784  -1.480   0.241  1.00  0.00           F  
HETATM   11  C4  UNL     1      -0.640   0.372  -0.021  1.00  0.00           C  
HETATM   12  F8  UNL     1      -0.814   1.576  -0.678  1.00  0.00           F  
HETATM   13  F9  UNL     1      -0.562   0.657   1.328  1.00  0.00           F  
HETATM   14  C5  UNL     1      -1.855  -0.473  -0.291  1.00  0.00           C  
HETATM   15  F10 UNL     1      -1.798  -1.694   0.364  1.00  0.00           F  
HETATM   16  F11 UNL     1      -1.944  -0.762  -1.641  1.00  0.00           F  
HETATM   17  C6  UNL     1      -3.133   0.195   0.128  1.00  0.00           C  
HETATM   18  F12 UNL     1      -3.052   0.442   1.505  1.00  0.00           F  
HETATM   19  F13 UNL     1      -3.340   1.399  -0.512  1.00  0.00           F  
HETATM   20  F14 UNL     1      -4.162  -0.701  -0.093  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7    8
CONECT    8    9   10   11
CONECT   11   12   13   14
CONECT   14   15   16   17
CONECT   17   18   19   20
END
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SMILES for HMDB0256323 (Perflexane)

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
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INCHI for HMDB0256323 (Perflexane)

InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1,2,2,3,3,4,4,5,5,6,6,6-TetradecafluorohexaneChEBI
N-PerfluorohexaneChEBI
N-TetradecafluorohexaneChEBI
PerflexaneChEBI
afo 150MeSH
ImagentMeSH
ImavistMeSH
perfluoro-N-HexaneMeSH
PerfluorohexaneMeSH
Chemical FormulaC6F14
Average Molecular Weight338.044
Monoisotopic Molecular Weight337.977644282
IUPAC Nametetradecafluorohexane
Traditional Nameperfluorohexane
CAS Registry NumberNot Available
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
InChI KeyZJIJAJXFLBMLCK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.2ALOGPS
logP4.88ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity31.54 m³·mol⁻¹ChemAxon
Polarizability13.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09531
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9262
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPerfluorohexane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID39427
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1336901
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]