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Showing metabocard for Perfluorovaleric acid (HMDB0256331)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:41:25 UTC
Update Date2021-09-26 23:11:55 UTC
HMDB IDHMDB0256331
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluorovaleric acid
Descriptionperfluoropentanoic acid, also known as nonafluoro-1-pentanoate or perfluorovalerate, 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 a significant number of articles have been published on perfluoropentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorovaleric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorovaleric 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 HMDB0256331 (Perfluorovaleric acid)

  Mrv1572004191603152D          

 16 15  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
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    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
    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
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  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  5  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  1  0  0  0  0
 15  1  2  0  0  0  0
 16  1  1  0  0  0  0
M  END
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3D MOL for HMDB0256331 (Perfluorovaleric acid)

HMDB0256331
     RDKit          3D
Perfluorovaleric acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.3890   -1.6864    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -0.4465    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.3181    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.2791    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    1.1181   -1.0183 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.0571    1.2002 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -0.7068   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.5434    0.9552 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -1.5145   -1.2146 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.0768   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    0.6523   -1.7340 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -1.1471   -0.9006 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.6832    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -0.1848    1.5492 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    1.0935   -0.0871 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    1.7932    0.9936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    0.3116    1.4378 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
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  3 17  1  0
M  END
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3D SDF for HMDB0256331 (Perfluorovaleric acid)

  Mrv1572004191603152D          

 16 15  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
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    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
    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
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  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  5  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  1  0  0  0  0
 15  1  2  0  0  0  0
 16  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256331

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)

> <INCHI_KEY>
CXZGQIAOTKWCDB-UHFFFAOYSA-N

> <FORMULA>
C5HF9O2

> <MOLECULAR_WEIGHT>
264.047

> <EXACT_MASS>
263.983282739

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.027505592603278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonafluoropentanoic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.010911067

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.34070453788497446

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
27.657900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonafluoropentanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256331 (Perfluorovaleric acid)

HMDB0256331
     RDKit          3D
Perfluorovaleric acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.3890   -1.6864    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -0.4465    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.3181    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.2791    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    1.1181   -1.0183 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.0571    1.2002 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -0.7068   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.5434    0.9552 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -1.5145   -1.2146 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.0768   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    0.6523   -1.7340 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -1.1471   -0.9006 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.6832    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -0.1848    1.5492 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    1.0935   -0.0871 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    1.7932    0.9936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    0.3116    1.4378 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
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  3 17  1  0
M  END
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PDB for HMDB0256331 (Perfluorovaleric acid)

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       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  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       1.746   3.437   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       4.414   1.897   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       2.516   4.771   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       5.184   3.231   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       5.390   6.668   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       3.286   6.105   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       5.954   4.565   0.000  0.00  0.00           F+0
HETATM   15  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2   15   16                                                  
CONECT    2    1    3    6    7                                             
CONECT    3    2    4    8    9                                             
CONECT    4    3    5   10   11                                             
CONECT    5    4   12   13   14                                             
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    5                                                            
CONECT   14    5                                                            
CONECT   15    1                                                            
CONECT   16    1                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END
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3D PDB for HMDB0256331 (Perfluorovaleric acid)

COMPND    HMDB0256331
HETATM    1  O1  UNL     1      -2.389  -1.686   0.254  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.266  -0.446   0.275  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.402   0.318   0.499  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.977   0.279   0.074  1.00  0.00           C  
HETATM    5  F1  UNL     1      -1.051   1.118  -1.018  1.00  0.00           F  
HETATM    6  F2  UNL     1      -0.797   1.057   1.200  1.00  0.00           F  
HETATM    7  C3  UNL     1       0.145  -0.707  -0.153  1.00  0.00           C  
HETATM    8  F3  UNL     1       0.282  -1.543   0.955  1.00  0.00           F  
HETATM    9  F4  UNL     1      -0.329  -1.515  -1.215  1.00  0.00           F  
HETATM   10  C4  UNL     1       1.438  -0.077  -0.548  1.00  0.00           C  
HETATM   11  F5  UNL     1       1.309   0.652  -1.734  1.00  0.00           F  
HETATM   12  F6  UNL     1       2.295  -1.147  -0.901  1.00  0.00           F  
HETATM   13  C5  UNL     1       2.158   0.683   0.508  1.00  0.00           C  
HETATM   14  F7  UNL     1       2.430  -0.185   1.549  1.00  0.00           F  
HETATM   15  F8  UNL     1       3.374   1.094  -0.087  1.00  0.00           F  
HETATM   16  F9  UNL     1       1.555   1.793   0.994  1.00  0.00           F  
HETATM   17  H1  UNL     1      -3.776   0.312   1.438  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    6    7
CONECT    7    8    9   10
CONECT   10   11   12   13
CONECT   13   14   15   16
END
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SMILES for HMDB0256331 (Perfluorovaleric acid)

OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
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INCHI for HMDB0256331 (Perfluorovaleric acid)

InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2,3,3,4,4,5,5,5-Nonafluoropentanoic acidChEBI
Nonafluoro-1-pentanoic acidChEBI
Perfluorovaleric acidChEBI
2,2,3,3,4,4,5,5,5-NonafluoropentanoateGenerator
Nonafluoro-1-pentanoateGenerator
PerfluorovalerateGenerator
PerfluoropentanoateGenerator
Chemical FormulaC5HF9O2
Average Molecular Weight264.047
Monoisotopic Molecular Weight263.983282739
IUPAC Namenonafluoropentanoic acid
Traditional Namenonafluoropentanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)
InChI KeyCXZGQIAOTKWCDB-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
  • Halogenated fatty acid
  • Fatty acyl
  • Fatty acid
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organofluoride
  • Organooxygen compound
  • 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
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 ID68426
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID83491
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 ]