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Showing metabocard for 4-Fluorobenzoic acid (HMDB0246425)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:26:46 UTC
Update Date2021-09-26 22:55:29 UTC
HMDB IDHMDB0246425
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Fluorobenzoic acid
Description4-fluorobenzoic acid, also known as p-fluorobenzoate, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. 4-fluorobenzoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 4-fluorobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-fluorobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Fluorobenzoic 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 HMDB0246425 (4-Fluorobenzoic acid)

 
  Mrv1533006041523072D          
 
 10 10  0  0  0  0            999 V2000
   10.8191   -8.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8154   -7.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085   -8.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -8.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5260   -6.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   -6.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085   -9.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -9.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8191   -9.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8154  -10.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0246425 (4-Fluorobenzoic acid)

HMDB0246425
     RDKit          3D
4-Fluorobenzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5353   -1.5503   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.3866   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.6862   -0.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.1873   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.2432    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.0599    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.2054    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.3911    0.3668 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    1.2633    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    1.0773   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.7611    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -2.2427    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -1.9003    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    2.2556    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.9302   -0.2426 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
 10 15  1  0
M  END
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3D SDF for HMDB0246425 (4-Fluorobenzoic acid)

 
  Mrv1533006041523072D          
 
 10 10  0  0  0  0            999 V2000
   10.8191   -8.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8154   -7.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085   -8.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -8.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5260   -6.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   -6.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085   -9.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -9.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8191   -9.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8154  -10.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246425

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

> <INCHI_KEY>
BBYDXOIZLAWGSL-UHFFFAOYSA-N

> <FORMULA>
C7H5FO2

> <MOLECULAR_WEIGHT>
140.113

> <EXACT_MASS>
140.027357564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.07970060410392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-fluorobenzoic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.773530660333333

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.218549969566019

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.5306

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluorobenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246425 (4-Fluorobenzoic acid)

HMDB0246425
     RDKit          3D
4-Fluorobenzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5353   -1.5503   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.3866   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.6862   -0.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.1873   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.2432    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.0599    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.2054    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.3911    0.3668 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    1.2633    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    1.0773   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.7611    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -2.2427    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -1.9003    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    2.2556    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.9302   -0.2426 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
 10 15  1  0
M  END
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PDB for HMDB0246425 (4-Fluorobenzoic acid)

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      20.196 -15.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.189 -13.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.869 -15.805   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.536 -15.805   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      21.515 -12.758   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      18.862 -12.765   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      18.869 -17.349   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.536 -17.349   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.196 -18.128   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0      20.189 -19.658   0.000  0.00  0.00           F+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3    9                                                       
CONECT    8    4    9                                                       
CONECT    9    7   10    8                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246425 (4-Fluorobenzoic acid)

COMPND    HMDB0246425
HETATM    1  O1  UNL     1       2.535  -1.550  -0.282  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.061  -0.387  -0.286  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.922   0.686  -0.451  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.621  -0.187  -0.117  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.249  -1.243   0.049  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.608  -1.060   0.209  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.157   0.205   0.209  1.00  0.00           C  
HETATM    8  F1  UNL     1      -3.496   0.391   0.367  1.00  0.00           F  
HETATM    9  C6  UNL     1      -1.287   1.263   0.044  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.070   1.077  -0.116  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.711   0.761   0.182  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.196  -2.243   0.047  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.284  -1.900   0.339  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.749   2.256   0.048  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.716   1.930  -0.243  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5   10
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    9   10   10   14
CONECT   10   15
END
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SMILES for HMDB0246425 (4-Fluorobenzoic acid)

OC(=O)C1=CC=C(F)C=C1
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INCHI for HMDB0246425 (4-Fluorobenzoic acid)

InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
p-Fluorobenzoic acidChEBI
Para-fluorobenzoic acidChEBI
p-FluorobenzoateGenerator
Para-fluorobenzoateGenerator
4-FluorobenzoateGenerator
4-Fluorobenzoic acid, 18F-labeledMeSH
4-Fluorobenzoic acid, anhydrideMeSH
4-Fluorobenzoic acid, copper (+1) saltMeSH
4-Fluorobenzoic acid, monosodium saltMeSH
4-Fluorobenzoic acid, potassium saltMeSH
4-Fluorobenzoic acid, ion(1-)MeSH
4-Fluorobenzoic acid, copper (+2) salt dihydrateMeSH
4-Fluorobenzoic acid, silver (+1) saltMeSH
4-Fluorobenzoic acid, copper (+2) saltMeSH
Chemical FormulaC7H5FO2
Average Molecular Weight140.113
Monoisotopic Molecular Weight140.027357564
IUPAC Name4-fluorobenzoic acid
Traditional Name4-fluorobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(F)C=C1
InChI Identifier
InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChI KeyBBYDXOIZLAWGSL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHalobenzoic acids
Alternative Parents
Substituents
  • 4-halobenzoic acid or derivatives
  • 4-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • Benzoyl
  • Halobenzene
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
PropertyValueSource
logP1.66ALOGPS
logP1.77ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.53 m³·mol⁻¹ChemAxon
Polarizability12.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.53730932474
DeepCCS[M-H]-128.18730932474
DeepCCS[M-2H]-165.39830932474
DeepCCS[M+Na]+140.93630932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+132.932859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-123.132859911
AllCCS[M+Na-2H]-124.632859911
AllCCS[M+HCOO]-126.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.141 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1451.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid413.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid136.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid270.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid434.8 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 Acid527.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)176.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid884.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid338.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1057.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid358.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate454.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA258.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water126.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Fluorobenzoic acidOC(=O)C1=CC=C(F)C=C12286.2Standard polar33892256
4-Fluorobenzoic acidOC(=O)C1=CC=C(F)C=C11060.4Standard non polar33892256
4-Fluorobenzoic acidOC(=O)C1=CC=C(F)C=C11199.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluorobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-6900000000-3e93437aa8f35aa295b12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluorobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluorobenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluorobenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 10V, Positive-QTOFsplash10-006x-0900000000-55ca8fc10a5b8a3865a12019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 20V, Positive-QTOFsplash10-00di-0900000000-a52a24fe70c58610a0242019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 40V, Positive-QTOFsplash10-00e9-9700000000-c99f573ae716c0083a4f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 10V, Negative-QTOFsplash10-000i-3900000000-934580f9818b2a0dae462019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 20V, Negative-QTOFsplash10-000b-9500000000-0dffb0b6a3589a55756d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 40V, Negative-QTOFsplash10-0002-9100000000-3f1c0eaee7c4b47a1e502019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 10V, Positive-QTOFsplash10-0006-0900000000-d3767733cd46cf0e25e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 20V, Positive-QTOFsplash10-00di-0900000000-c7bf538789e9dc6c053b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 40V, Positive-QTOFsplash10-00dj-9700000000-3f4a59fad42ebcd494b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 10V, Negative-QTOFsplash10-000b-9500000000-a41ff4a93435581638a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 20V, Negative-QTOFsplash10-0002-9100000000-f9b02e694ba26c87e0c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 40V, Negative-QTOFsplash10-014j-9000000000-46f73ba1577e0d4bc0032021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID9579
KEGG Compound IDC02371
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Fluorobenzoic_acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID20364
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 ]