Hmdb loader

Showing metabocard for Heptafluorobutyric acid (HMDB0253102)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:17:48 UTC
Update Date2021-09-26 23:06:07 UTC
HMDB IDHMDB0253102
Secondary Accession NumbersNone
Metabolite Identification
Common NameHeptafluorobutyric acid
Descriptionperfluorobutyric acid, also known as heptafluoro-1-butanoate, 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 perfluorobutyric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Heptafluorobutyric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Heptafluorobutyric 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253102 (Heptafluorobutyric acid)

  Mrv1572004191603262D          

 13 12  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
    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
    2.4750    2.8579    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
    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  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  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  1  2  0  0  0  0
 13  1  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253102 (Heptafluorobutyric acid)

HMDB0253102
     RDKit          3D
Heptafluorobutyric acid
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.0042   -1.9558   -0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -0.7664   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.2371   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.4630    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -1.6140    0.8607 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.2905    1.4866 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    0.2596   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -0.5780   -1.5022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    1.4349   -0.9727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    0.4750    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -0.7590    0.8263 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    1.2215    1.5162 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    1.1671   -0.3429 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    1.0505   -0.4066 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
  3 14  1  0
M  END
Download

3D SDF for HMDB0253102 (Heptafluorobutyric acid)

  Mrv1572004191603262D          

 13 12  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
    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
    2.4750    2.8579    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
    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  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  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  1  2  0  0  0  0
 13  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253102

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)

> <INCHI_KEY>
YPJUNDFVDDCYIH-UHFFFAOYSA-N

> <FORMULA>
C4HF7O2

> <MOLECULAR_WEIGHT>
214.039

> <EXACT_MASS>
213.986476413

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.855190820510957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptafluorobutanoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.3102683526666663

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0653573501228095

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.989900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptafluorobutyric acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253102 (Heptafluorobutyric acid)

HMDB0253102
     RDKit          3D
Heptafluorobutyric acid
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.0042   -1.9558   -0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -0.7664   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.2371   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.4630    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -1.6140    0.8607 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.2905    1.4866 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    0.2596   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -0.5780   -1.5022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    1.4349   -0.9727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    0.4750    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -0.7590    0.8263 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    1.2215    1.5162 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    1.1671   -0.3429 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    1.0505   -0.4066 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
  3 14  1  0
M  END
Download

PDB for HMDB0253102 (Heptafluorobutyric 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  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       3.644   0.564   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  F   UNK     0       4.620   5.335   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  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3    5    6                                             
CONECT    3    2    4    7    8                                             
CONECT    4    3    9   10   11                                             
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0253102 (Heptafluorobutyric acid)

COMPND    HMDB0253102
HETATM    1  O1  UNL     1       2.004  -1.956  -0.513  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.663  -0.766  -0.379  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.416   0.237  -0.940  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.443  -0.463   0.389  1.00  0.00           C  
HETATM    5  F1  UNL     1      -0.156  -1.614   0.861  1.00  0.00           F  
HETATM    6  F2  UNL     1       0.827   0.290   1.487  1.00  0.00           F  
HETATM    7  C3  UNL     1      -0.586   0.260  -0.447  1.00  0.00           C  
HETATM    8  F3  UNL     1      -0.895  -0.578  -1.502  1.00  0.00           F  
HETATM    9  F4  UNL     1      -0.129   1.435  -0.973  1.00  0.00           F  
HETATM   10  C4  UNL     1      -1.822   0.475   0.424  1.00  0.00           C  
HETATM   11  F5  UNL     1      -2.294  -0.759   0.826  1.00  0.00           F  
HETATM   12  F6  UNL     1      -1.487   1.222   1.516  1.00  0.00           F  
HETATM   13  F7  UNL     1      -2.735   1.167  -0.343  1.00  0.00           F  
HETATM   14  H1  UNL     1       2.751   1.050  -0.407  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    6    7
CONECT    7    8    9   10
CONECT   10   11   12   13
END
Download

SMILES for HMDB0253102 (Heptafluorobutyric acid)

OC(=O)C(F)(F)C(F)(F)C(F)(F)F
Download

INCHI for HMDB0253102 (Heptafluorobutyric acid)

InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Heptafluoro-1-butanoic acidChEBI
Heptafluorobutyric acidChEBI
Perfluorobutanoic acidChEBI
Perfluoropropanecarboxylic acidChEBI
Heptafluoro-1-butanoateGenerator
HeptafluorobutyrateGenerator
PerfluorobutanoateGenerator
PerfluoropropanecarboxylateGenerator
PerfluorobutyrateGenerator
Perfluorobutyric acid, potassium saltMeSH
Perfluorobutyric acid, silver (1+) saltMeSH
Perfluorobutyric acid, sodium saltMeSH
2,2,3,3,4,4,4-HeptafluorobutanoateGenerator
Perfluorobutyric acidMeSH
Chemical FormulaC4HF7O2
Average Molecular Weight214.039
Monoisotopic Molecular Weight213.986476413
IUPAC Nameheptafluorobutanoic acid
Traditional Nameheptafluorobutyric acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
InChI KeyYPJUNDFVDDCYIH-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 ID9394
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeptafluorobutyric_acid
METLIN IDNot Available
PubChem Compound9777
PDB IDNot Available
ChEBI ID39426
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 ]