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Showing metabocard for p-Fluorohippuric acid (HMDB0246203)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:14:20 UTC
Update Date2021-09-26 22:55:06 UTC
HMDB IDHMDB0246203
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Fluorohippuric acid
Descriptionp-Fluorohippuric acid, also known as p-fluorohippate or para-fha, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on p-Fluorohippuric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-fluorohippuric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Fluorohippuric 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 HMDB0246203 (p-Fluorohippuric acid)


  Mrv1652309112101142D          

 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 N   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 HMDB0246203 (p-Fluorohippuric acid)

HMDB0246203
     RDKit          3D
p-Fluorohippuric acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8205    1.0901   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    0.0666   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    0.1195   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -1.1487    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -0.9566   -0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    0.0061    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.7313    1.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    0.1885    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    1.1422    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    1.3272    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    0.5763   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086    0.7487   -0.6889 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -0.3752   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.5731   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    0.5759   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -2.0100   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -1.4137    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -1.5687   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7391    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    2.0786    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -0.9894   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -1.3547   -1.4069 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
  9 19  1  0
 10 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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3D SDF for HMDB0246203 (p-Fluorohippuric acid)


  Mrv1652309112101142D          

 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 N   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>
HMDB0246203

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
NVWXSGQHHUSSOU-UHFFFAOYSA-N

> <FORMULA>
C9H8FNO3

> <MOLECULAR_WEIGHT>
197.165

> <EXACT_MASS>
197.048821285

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.680061033547165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-fluorophenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.6682474206666665

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.842754786876654

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1685789778389877

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2434513865202574

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
46.33410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-fluorophenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246203 (p-Fluorohippuric acid)

HMDB0246203
     RDKit          3D
p-Fluorohippuric acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8205    1.0901   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    0.0666   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    0.1195   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -1.1487    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -0.9566   -0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    0.0061    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.7313    1.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    0.1885    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    1.1422    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    1.3272    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    0.5763   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086    0.7487   -0.6889 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -0.3752   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.5731   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    0.5759   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -2.0100   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -1.4137    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -1.5687   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7391    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    2.0786    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -0.9894   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -1.3547   -1.4069 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
  9 19  1  0
 10 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0246203 (p-Fluorohippuric 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  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+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 HMDB0246203 (p-Fluorohippuric acid)

COMPND    HMDB0246203
HETATM    1  O1  UNL     1       2.820   1.090  -0.632  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.410   0.067  -0.208  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.775   0.120  -0.006  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.626  -1.149   0.059  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.211  -0.957  -0.229  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.436   0.006   0.419  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.985   0.731   1.282  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.961   0.189   0.127  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.693   1.142   0.799  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.025   1.327   0.531  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.675   0.576  -0.408  1.00  0.00           C  
HETATM   12  F1  UNL     1      -5.009   0.749  -0.689  1.00  0.00           F  
HETATM   13  C8  UNL     1      -2.951  -0.375  -1.081  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.594  -0.573  -0.817  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.410   0.576  -0.674  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.042  -2.010  -0.500  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.762  -1.414   1.145  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.787  -1.569  -0.944  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.186   1.739   1.543  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.620   2.079   1.055  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.441  -0.989  -1.836  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.109  -1.355  -1.407  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
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   13
CONECT   13   14   14   21
CONECT   14   22
END
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SMILES for HMDB0246203 (p-Fluorohippuric acid)

OC(=O)CNC(=O)C1=CC=C(F)C=C1
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INCHI for HMDB0246203 (p-Fluorohippuric acid)

InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
p-FluorohippateGenerator
p-Fluorohippic acidGenerator
4-Fluorohippuric acidHMDB
Para-(18F)fluorohippurateHMDB
Para-fhaHMDB
Para-fluorohippuric acidHMDB
Chemical FormulaC9H8FNO3
Average Molecular Weight197.165
Monoisotopic Molecular Weight197.048821285
IUPAC Name2-[(4-fluorophenyl)formamido]acetic acid
Traditional Name[(4-fluorophenyl)formamido]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNC(=O)C1=CC=C(F)C=C1
InChI Identifier
InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChI KeyNVWXSGQHHUSSOU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHippuric acids
Alternative Parents
Substituents
  • Hippuric acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Benzoyl
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organofluoride
  • Organohalogen compound
  • 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
logP0.75ALOGPS
logP0.67ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.33 m³·mol⁻¹ChemAxon
Polarizability17.68 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]+140.72730932474
DeepCCS[M-H]-138.33230932474
DeepCCS[M-2H]-173.46530932474
DeepCCS[M+Na]+148.02130932474
AllCCS[M+H]+141.532859911
AllCCS[M+H-H2O]+137.532859911
AllCCS[M+NH4]+145.332859911
AllCCS[M+Na]+146.432859911
AllCCS[M-H]-140.732859911
AllCCS[M+Na-2H]-141.332859911
AllCCS[M+HCOO]-142.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.0471 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.61 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1154.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid318.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid102.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid296.3 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 Acid375.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)160.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid745.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid316.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid996.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid277.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate416.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA203.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water140.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-Fluorohippuric acidOC(=O)CNC(=O)C1=CC=C(F)C=C12961.8Standard polar33892256
p-Fluorohippuric acidOC(=O)CNC(=O)C1=CC=C(F)C=C11607.6Standard non polar33892256
p-Fluorohippuric acidOC(=O)CNC(=O)C1=CC=C(F)C=C11794.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Fluorohippuric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(F)C=C1)[Si](C)(C)C1797.8Semi standard non polar33892256
p-Fluorohippuric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(F)C=C1)[Si](C)(C)C1823.2Standard non polar33892256
p-Fluorohippuric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(F)C=C1)[Si](C)(C)C1980.5Standard polar33892256
p-Fluorohippuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C2276.1Semi standard non polar33892256
p-Fluorohippuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C2234.7Standard non polar33892256
p-Fluorohippuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C2264.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - p-Fluorohippuric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1900000000-571357a396f1358ff0f32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Fluorohippuric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Fluorohippuric acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Fluorohippuric acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Fluorohippuric acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Fluorohippuric acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Fluorohippuric acid 10V, Positive-QTOFsplash10-00di-0900000000-de1c7287ad86a61cc3ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Fluorohippuric acid 20V, Positive-QTOFsplash10-0fk9-0900000000-f7a4292685c9f94ed57d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Fluorohippuric acid 40V, Positive-QTOFsplash10-00di-2900000000-bc2de727c67094cb7c1c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Fluorohippuric acid 10V, Negative-QTOFsplash10-0f6t-2900000000-f4ed459331a84dbae72e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Fluorohippuric acid 20V, Negative-QTOFsplash10-0002-9400000000-b30e9d9ff93e8cb299352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Fluorohippuric acid 40V, Negative-QTOFsplash10-0002-9000000000-3fc4fb239a5cb00d4c142021-10-12Wishart 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 ID609409
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound699341
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 ]