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Showing metabocard for fluorobenzoylpropionic acid (HMDB0060951)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:09:08 UTC
Update Date2019-07-23 07:15:27 UTC
HMDB IDHMDB0060951
Secondary Accession Numbers
  • HMDB60951
Metabolite Identification
Common Namefluorobenzoylpropionic acid
Descriptionfluorobenzoylpropionic acid 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. It is in the butyrophenone class of antipsychotic medications and has pharmacological effects similar to the phenothiazines. fluorobenzoylpropionic acid is a metabolite of haloperidol. fluorobenzoylpropionic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Haloperidol is a typical antipsychotic. Haloperidol is an older antipsychotic used in the treatment of schizophrenia and acute psychotic states and delirium.
Structure
Data?1563866127
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060951 (fluorobenzoylpropionic acid)


  Mrv0541 07091309092D          

 15 15  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
M  END
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3D MOL for HMDB0060951 (fluorobenzoylpropionic acid)

HMDB0060951
     RDKit          3D
fluorobenzoylpropionic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8376   -0.0622    0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.5439   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.4491   -0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.2620   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.7439    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -1.0970   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -1.9083   -1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -0.5643    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    0.3258    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.8167    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    0.4330    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    0.9255    1.5081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -0.4529   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -0.8143   -0.5539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.9460   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    2.1960   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.0135   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    1.2227   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -0.4153    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -1.6917    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    0.6543    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    1.5219    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -1.6414   -1.3399 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  1  0
 13 15  2  0
 15  8  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
 10 22  1  0
 15 23  1  0
M  END
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3D SDF for HMDB0060951 (fluorobenzoylpropionic acid)


  Mrv0541 07091309092D          

 15 15  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060951

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)

> <INCHI_KEY>
GYDFFFKCUNUZEL-UHFFFAOYSA-N

> <FORMULA>
C10H8F2O3

> <MOLECULAR_WEIGHT>
214.1655

> <EXACT_MASS>
214.044150532

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.21284195492023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,4-difluorophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.6411599543333333

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.74066365049092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3355255252814

> <JCHEM_PKA_STRONGEST_BASIC>
-7.468205926400451

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
47.78690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,4-difluorophenyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060951 (fluorobenzoylpropionic acid)

HMDB0060951
     RDKit          3D
fluorobenzoylpropionic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8376   -0.0622    0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.5439   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.4491   -0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.2620   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.7439    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -1.0970   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -1.9083   -1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -0.5643    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    0.3258    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.8167    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    0.4330    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    0.9255    1.5081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -0.4529   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -0.8143   -0.5539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.9460   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    2.1960   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.0135   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    1.2227   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -0.4153    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -1.6917    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    0.6543    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    1.5219    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -1.6414   -1.3399 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  1  0
 13 15  2  0
 15  8  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
 10 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0060951 (fluorobenzoylpropionic acid)

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0       5.335   7.700   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       2.667   9.240   0.000  0.00  0.00           F+0
HETATM   13  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    6    8                                                       
CONECT    6    1    5    9                                                  
CONECT    7    2    8   11                                                  
CONECT    8    5    7   12                                                  
CONECT    9    3    6   13                                                  
CONECT   10    4   14   15                                                  
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0060951 (fluorobenzoylpropionic acid)

COMPND    HMDB0060951
HETATM    1  O1  UNL     1       3.838  -0.062   0.913  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.540   0.544  -0.144  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.445   1.449  -0.691  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.224   0.262  -0.765  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.480  -0.744   0.042  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.161  -1.097  -0.486  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.120  -1.908  -1.451  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.096  -0.564   0.041  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.127   0.326   1.093  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.313   0.817   1.576  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.516   0.433   1.022  1.00  0.00           C  
HETATM   12  F1  UNL     1      -4.687   0.925   1.508  1.00  0.00           F  
HETATM   13  C9  UNL     1      -3.514  -0.453  -0.027  1.00  0.00           C  
HETATM   14  F2  UNL     1      -4.708  -0.814  -0.554  1.00  0.00           F  
HETATM   15  C10 UNL     1      -2.300  -0.946  -0.510  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.777   2.196  -0.063  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.315  -0.014  -1.835  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.645   1.223  -0.705  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.478  -0.415   1.101  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.097  -1.692   0.037  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.194   0.654   1.558  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.294   1.522   2.412  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.370  -1.641  -1.340  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7    8
CONECT    8    9    9   15
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   13
CONECT   13   14   15   15
CONECT   15   23
END
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SMILES for HMDB0060951 (fluorobenzoylpropionic acid)

OC(=O)CCC(=O)C1=CC(F)=C(F)C=C1
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INCHI for HMDB0060951 (fluorobenzoylpropionic acid)

InChI=1S/C10H8F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FluorobenzoylpropionateGenerator
4-(3,4-Difluorophenyl)-4-oxobutanoateGenerator
Chemical FormulaC10H8F2O3
Average Molecular Weight214.1655
Monoisotopic Molecular Weight214.044150532
IUPAC Name4-(3,4-difluorophenyl)-4-oxobutanoic acid
Traditional Name4-(3,4-difluorophenyl)-4-oxobutanoic acid
CAS Registry Number84313-94-0
SMILES
OC(=O)CCC(=O)C1=CC(F)=C(F)C=C1
InChI Identifier
InChI=1S/C10H8F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChI KeyGYDFFFKCUNUZEL-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
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP1.37ALOGPS
logP1.64ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.79 m³·mol⁻¹ChemAxon
Polarizability18.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.71330932474
DeepCCS[M-H]-145.31730932474
DeepCCS[M-2H]-178.51630932474
DeepCCS[M+Na]+153.70330932474
AllCCS[M+H]+144.732859911
AllCCS[M+H-H2O]+140.732859911
AllCCS[M+NH4]+148.432859911
AllCCS[M+Na]+149.532859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-142.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.57 minutes32390414
Predicted by Siyang on May 30, 202211.5019 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.72 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1616.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid371.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid128.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid223.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid190.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid442.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid511.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)78.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid943.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid375.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1133.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid295.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid340.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate426.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA243.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water138.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
fluorobenzoylpropionic acidOC(=O)CCC(=O)C1=CC(F)=C(F)C=C12478.9Standard polar33892256
fluorobenzoylpropionic acidOC(=O)CCC(=O)C1=CC(F)=C(F)C=C11353.1Standard non polar33892256
fluorobenzoylpropionic acidOC(=O)CCC(=O)C1=CC(F)=C(F)C=C11645.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
fluorobenzoylpropionic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCC(=O)C1=CC=C(F)C(F)=C11691.2Semi standard non polar33892256
fluorobenzoylpropionic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=C(F)C(F)=C11932.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - fluorobenzoylpropionic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1900000000-3460fff4283d9abe9c9b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - fluorobenzoylpropionic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0006-4910000000-84606362ff88e22dfd9e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - fluorobenzoylpropionic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 10V, Positive-QTOFsplash10-014j-0960000000-3f1fdcfd024ab9bbbd2e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 20V, Positive-QTOFsplash10-014j-1910000000-570147cae835fe1fdf552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 40V, Positive-QTOFsplash10-0690-5900000000-dd37931f98b4d8a628252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 10V, Negative-QTOFsplash10-03di-0390000000-a31dcc031c2d756ce8bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 20V, Negative-QTOFsplash10-03di-1970000000-0084acb9f1054b7229682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 40V, Negative-QTOFsplash10-03xv-2900000000-a4b073de8e16a7a0b2182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 10V, Negative-QTOFsplash10-03di-0490000000-fd0ea6ef2edbaaab93402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 20V, Negative-QTOFsplash10-01oy-1920000000-30e739d76cac1e511eac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 40V, Negative-QTOFsplash10-014i-3900000000-baf653eb60971b6667b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 10V, Positive-QTOFsplash10-014i-0690000000-b39229cd066111ce5c2e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 20V, Positive-QTOFsplash10-014i-0900000000-5e28dc93e956b86889182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - fluorobenzoylpropionic acid 40V, Positive-QTOFsplash10-0006-1900000000-beb2d8bf533091d367912021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2758337
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 ReferencesNot Available