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Showing metabocard for Perfluoroisobutylene (HMDB0256325)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:41:03 UTC
Update Date2021-09-26 23:11:54 UTC
HMDB IDHMDB0256325
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluoroisobutylene
Description1,1,3,3,3-pentafluoro-2-(trifluoromethyl)prop-1-ene belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom). Based on a literature review very few articles have been published on 1,1,3,3,3-pentafluoro-2-(trifluoromethyl)prop-1-ene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluoroisobutylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluoroisobutylene 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 HMDB0256325 (Perfluoroisobutylene)

  Mrv1572004191603272D          

 12 11  0  0  0  0            999 V2000
    0.8250    0.0000    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
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3D MOL for HMDB0256325 (Perfluoroisobutylene)

HMDB0256325
     RDKit          3D
Perfluoroisobutylene
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.4530   -0.2430   -0.3282 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.8386   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -2.1653   -0.5098 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -0.1386   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    1.3285    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    1.7306    0.1185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    2.0015   -0.7307 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    1.5500    1.4616 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -0.7228    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.4852    1.2852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.0137   -0.8525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -2.0308   -0.3456 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  END
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3D SDF for HMDB0256325 (Perfluoroisobutylene)

  Mrv1572004191603272D          

 12 11  0  0  0  0            999 V2000
    0.8250    0.0000    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256325

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4F8/c5-2(6)1(3(7,8)9)4(10,11)12

> <INCHI_KEY>
DAFIBNSJXIGBQB-UHFFFAOYSA-N

> <FORMULA>
C4F8

> <MOLECULAR_WEIGHT>
200.031

> <EXACT_MASS>
199.987225304

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.240974921019301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,3,3,3-pentafluoro-2-(trifluoromethyl)prop-1-ene

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.6448092586666663

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
32.9259

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluoroisobutylene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256325 (Perfluoroisobutylene)

HMDB0256325
     RDKit          3D
Perfluoroisobutylene
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.4530   -0.2430   -0.3282 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.8386   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -2.1653   -0.5098 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -0.1386   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    1.3285    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    1.7306    0.1185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    2.0015   -0.7307 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    1.5500    1.4616 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -0.7228    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.4852    1.2852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.0137   -0.8525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -2.0308   -0.3456 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  END
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PDB for HMDB0256325 (Perfluoroisobutylene)

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   0.000   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0      -0.770  -1.334   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0      -0.770   1.334   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       3.080   2.667   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       3.080  -2.667   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       3.644  -0.564   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       0.976  -2.104   0.000  0.00  0.00           F+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10   11   12                                             
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0256325 (Perfluoroisobutylene)

COMPND    HMDB0256325
HETATM    1  F1  UNL     1       2.453  -0.243  -0.328  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.247  -0.839  -0.288  1.00  0.00           C  
HETATM    3  F2  UNL     1       1.182  -2.165  -0.510  1.00  0.00           F  
HETATM    4  C2  UNL     1       0.177  -0.139  -0.039  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.267   1.328   0.204  1.00  0.00           C  
HETATM    6  F3  UNL     1       1.578   1.731   0.118  1.00  0.00           F  
HETATM    7  F4  UNL     1      -0.497   2.001  -0.731  1.00  0.00           F  
HETATM    8  F5  UNL     1      -0.277   1.550   1.462  1.00  0.00           F  
HETATM    9  C4  UNL     1      -1.203  -0.723   0.024  1.00  0.00           C  
HETATM   10  F6  UNL     1      -1.699  -0.485   1.285  1.00  0.00           F  
HETATM   11  F7  UNL     1      -1.987   0.014  -0.853  1.00  0.00           F  
HETATM   12  F8  UNL     1      -1.242  -2.031  -0.346  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4    4
CONECT    4    5    9
CONECT    5    6    7    8
CONECT    9   10   11   12
END
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SMILES for HMDB0256325 (Perfluoroisobutylene)

FC(F)=C(C(F)(F)F)C(F)(F)F
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INCHI for HMDB0256325 (Perfluoroisobutylene)

InChI=1S/C4F8/c5-2(6)1(3(7,8)9)4(10,11)12
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PerfluoroisobuteneMeSH
PerfluoroisobutyleneMeSH
Chemical FormulaC4F8
Average Molecular Weight200.031
Monoisotopic Molecular Weight199.987225304
IUPAC Name1,1,3,3,3-pentafluoro-2-(trifluoromethyl)prop-1-ene
Traditional Nameperfluoroisobutylene
CAS Registry NumberNot Available
SMILES
FC(F)=C(C(F)(F)F)C(F)(F)F
InChI Identifier
InChI=1S/C4F8/c5-2(6)1(3(7,8)9)4(10,11)12
InChI KeyDAFIBNSJXIGBQB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassKetene acetals
Direct ParentKetene acetals
Alternative Parents
Substituents
  • Ketene acetal or derivatives
  • Fluoroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl fluoride
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP2.4ALOGPS
logP2.64ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.93 m³·mol⁻¹ChemAxon
Polarizability8.24 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID55060
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]