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Showing metabocard for 3-(4-Fluorobenzoyl)propionic acid (HMDB0245781)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:50:02 UTC
Update Date2021-09-26 22:54:27 UTC
HMDB IDHMDB0245781
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(4-Fluorobenzoyl)propionic acid
Description3-(4-Fluorobenzoyl)propionic acid, also known as 4-FBPA, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a small amount of articles have been published on 3-(4-Fluorobenzoyl)propionic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-fluorobenzoyl)propionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-Fluorobenzoyl)propionic 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 HMDB0245781 (3-(4-Fluorobenzoyl)propionic acid)

  Mrv1652309112100502D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245781 (3-(4-Fluorobenzoyl)propionic acid)

HMDB0245781
     RDKit          3D
3-(4-Fluorobenzoyl)propionic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.1307    0.0243    1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    0.2435    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    1.2591   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.5716   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -0.0126    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -0.7646   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.7405   -1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.3333    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.7296    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    1.1509    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    0.4762    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    0.8512    1.1822 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -0.5922   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.9951   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    1.1188   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.6414   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -0.4834   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -0.0802    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    1.0405   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    1.2650    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    1.9853    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.0979   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -1.8315   -1.1078 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
 10 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0245781 (3-(4-Fluorobenzoyl)propionic acid)

  Mrv1652309112100502D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245781

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

> <INCHI_KEY>
WUYWHIAAQYQKPP-UHFFFAOYSA-N

> <FORMULA>
C10H9FO3

> <MOLECULAR_WEIGHT>
196.177

> <EXACT_MASS>
196.053572313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.33538632536042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-fluorophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.4984580179999998

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.954460566827088

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6683570573898807

> <JCHEM_PKA_STRONGEST_BASIC>
-7.445833134102566

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
47.57050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-fluorophenyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245781 (3-(4-Fluorobenzoyl)propionic acid)

HMDB0245781
     RDKit          3D
3-(4-Fluorobenzoyl)propionic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.1307    0.0243    1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    0.2435    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    1.2591   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.5716   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -0.0126    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -0.7646   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.7405   -1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.3333    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.7296    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    1.1509    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    0.4762    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    0.8512    1.1822 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -0.5922   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.9951   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    1.1188   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.6414   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -0.4834   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -0.0802    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    1.0405   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    1.2650    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    1.9853    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.0979   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -1.8315   -1.1078 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
 10 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0245781 (3-(4-Fluorobenzoyl)propionic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   14  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0245781 (3-(4-Fluorobenzoyl)propionic acid)

COMPND    HMDB0245781
HETATM    1  O1  UNL     1      -4.131   0.024   1.366  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.709   0.243   0.198  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.260   1.259  -0.567  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.620  -0.572  -0.389  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.313  -0.013   0.134  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.145  -0.765  -0.397  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.312  -1.741  -1.182  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.181  -0.333   0.022  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.360   0.730   0.876  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.622   1.151   1.284  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.715   0.476   0.812  1.00  0.00           C  
HETATM   12  F1  UNL     1       4.963   0.851   1.182  1.00  0.00           F  
HETATM   13  C9  UNL     1       3.562  -0.592  -0.045  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.293  -0.995  -0.438  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.206   1.119  -0.904  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.738  -1.641  -0.070  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.675  -0.483  -1.491  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.254  -0.080   1.238  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.179   1.040  -0.149  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.490   1.265   1.251  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.705   1.985   1.953  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.443  -1.098  -0.395  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.205  -1.832  -1.108  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   13   14   14   22
CONECT   14   23
END
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SMILES for HMDB0245781 (3-(4-Fluorobenzoyl)propionic acid)

OC(=O)CCC(=O)C1=CC=C(F)C=C1
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INCHI for HMDB0245781 (3-(4-Fluorobenzoyl)propionic acid)

InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(4-Fluorobenzoyl)propionateGenerator
(18F)-beta-(4-Fluorobenzoyl)propionic acidHMDB
4-FBPAHMDB
beta-(4-Fluorobenzoyl)propionic acidHMDB
Chemical FormulaC10H9FO3
Average Molecular Weight196.177
Monoisotopic Molecular Weight196.053572313
IUPAC Name4-(4-fluorophenyl)-4-oxobutanoic acid
Traditional Name4-(4-fluorophenyl)-4-oxobutanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(=O)C1=CC=C(F)C=C1
InChI Identifier
InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChI KeyWUYWHIAAQYQKPP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Benzoyl
  • Aryl alkyl ketone
  • Gamma-keto acid
  • Fluorobenzene
  • Halobenzene
  • Keto acid
  • Aryl fluoride
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organohalogen compound
  • Organofluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
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 ID91589
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101359
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 ]