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Showing metabocard for Pentafluoropropionic acid (HMDB0256333)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:41:32 UTC
Update Date2021-09-26 23:11:55 UTC
HMDB IDHMDB0256333
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentafluoropropionic acid
Descriptionpentafluoropropanoic acid belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms. Based on a literature review very few articles have been published on pentafluoropropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentafluoropropionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentafluoropropionic acid 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 HMDB0256333 (Pentafluoropropionic acid)


  Mrv1652306031607072D          

 10  9  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   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
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  1  0  0  0  0
M  END
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3D MOL for HMDB0256333 (Pentafluoropropionic acid)

HMDB0256333
     RDKit          3D
Pentafluoropropionic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5156   -1.5842   -0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.5131    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.6499    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -0.5019    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -1.7246    0.3748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.1364    1.8417 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.5172   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    0.1546   -1.6601 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    1.7782   -0.1739 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    0.4950    0.0054 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.8653   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
M  END
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3D SDF for HMDB0256333 (Pentafluoropropionic acid)


  Mrv1652306031607072D          

 10  9  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   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
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256333

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)

> <INCHI_KEY>
LRMSQVBRUNSOJL-UHFFFAOYSA-N

> <FORMULA>
C3HF5O2

> <MOLECULAR_WEIGHT>
164.031

> <EXACT_MASS>
163.989670087

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.702946842747117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentafluoropropanoic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.6096256383333332

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3684716483437231

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
18.3219

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanoic acid, pentafluoro-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256333 (Pentafluoropropionic acid)

HMDB0256333
     RDKit          3D
Pentafluoropropionic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5156   -1.5842   -0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.5131    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.6499    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -0.5019    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -1.7246    0.3748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.1364    1.8417 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.5172   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    0.1546   -1.6601 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    1.7782   -0.1739 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    0.4950    0.0054 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.8653   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
M  END
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PDB for HMDB0256333 (Pentafluoropropionic acid)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       3.850   4.001   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       1.746   3.437   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       4.414   1.897   0.000  0.00  0.00           F+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    9   10                                                  
CONECT    2    1    3    4    5                                             
CONECT    3    2    6    7    8                                             
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0256333 (Pentafluoropropionic acid)

COMPND    HMDB0256333
HETATM    1  O1  UNL     1       1.516  -1.584  -0.388  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.047  -0.513   0.062  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.778   0.650   0.149  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.353  -0.502   0.516  1.00  0.00           C  
HETATM    5  F1  UNL     1      -0.970  -1.725   0.375  1.00  0.00           F  
HETATM    6  F2  UNL     1      -0.374  -0.136   1.842  1.00  0.00           F  
HETATM    7  C3  UNL     1      -1.117   0.517  -0.330  1.00  0.00           C  
HETATM    8  F3  UNL     1      -1.052   0.155  -1.660  1.00  0.00           F  
HETATM    9  F4  UNL     1      -0.600   1.778  -0.174  1.00  0.00           F  
HETATM   10  F5  UNL     1      -2.474   0.495   0.005  1.00  0.00           F  
HETATM   11  H1  UNL     1       2.600   0.865  -0.397  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    6    7
CONECT    7    8    9   10
END
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SMILES for HMDB0256333 (Pentafluoropropionic acid)

OC(=O)C(F)(F)C(F)(F)F
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INCHI for HMDB0256333 (Pentafluoropropionic acid)

InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PentafluoropropanoateGenerator
PerfluoropropionateMeSH, Generator
Perfluoropropionic acidMeSH
Perfluoropropionic acid, potassium saltMeSH
Perfluoropropionic acid, silver (1+) saltMeSH
Perfluoropropionic acid, sodium saltMeSH
Pentafluoropropionic acidMeSH
Chemical FormulaC3HF5O2
Average Molecular Weight164.031
Monoisotopic Molecular Weight163.989670087
IUPAC Namepentafluoropropanoic acid
Traditional Namepropanoic acid, pentafluoro-
CAS Registry NumberNot Available
SMILES
OC(=O)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
InChI KeyLRMSQVBRUNSOJL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluoroalkyl carboxylic acid and derivatives
Alternative Parents
Substituents
  • Perfluoroalkyl carboxylic acid or derivatives
  • Alpha-halocarboxylic acid or derivatives
  • Alpha-halocarboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.91ALOGPS
logP1.61ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)1.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.32 m³·mol⁻¹ChemAxon
Polarizability7.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.01430932474
DeepCCS[M-H]-129.72530932474
DeepCCS[M-2H]-165.5530932474
DeepCCS[M+Na]+140.24130932474
AllCCS[M+H]+136.232859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+141.032859911
AllCCS[M-H]-119.432859911
AllCCS[M+Na-2H]-121.532859911
AllCCS[M+HCOO]-123.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentafluoropropionic acidOC(=O)C(F)(F)C(F)(F)F1145.0Standard polar33892256
Pentafluoropropionic acidOC(=O)C(F)(F)C(F)(F)F732.9Standard non polar33892256
Pentafluoropropionic acidOC(=O)C(F)(F)C(F)(F)F751.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluoropropionic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-6900000000-afe1cc667bf3b427173f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluoropropionic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluoropropionic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluoropropionic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoropropionic acid 10V, Positive-QTOFsplash10-014j-0900000000-e4c4867ee6395a564cc82019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoropropionic acid 20V, Positive-QTOFsplash10-03xr-0900000000-b60ea0b7131bd21dbebc2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoropropionic acid 40V, Positive-QTOFsplash10-014i-1900000000-1cb5101f9f40500045ab2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoropropionic acid 10V, Negative-QTOFsplash10-03di-0900000000-6a5dc6e0d3e8a4aa7ad22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoropropionic acid 20V, Negative-QTOFsplash10-03di-0900000000-c3b4ec05624fc56e46892019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoropropionic acid 40V, Negative-QTOFsplash10-014i-0900000000-b68cc7667b18d7ec4a352019-02-23Wishart LabView Spectrum
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 ID56147
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 ]