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Showing metabocard for 5-Fluoroorotic acid (HMDB0246795)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:48:29 UTC
Update Date2021-09-26 22:56:06 UTC
HMDB IDHMDB0246795
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Fluoroorotic acid
Description5-Fluoroorotic acid, also known as 5-fluoroorotate, belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. Based on a literature review a significant number of articles have been published on 5-Fluoroorotic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-fluoroorotic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Fluoroorotic 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 HMDB0246795 (5-Fluoroorotic acid)

  Mrv0541 05041404042D          

 12 12  0  0  0  0            999 V2000
    1.4289    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
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3D MOL for HMDB0246795 (5-Fluoroorotic acid)

HMDB0246795
     RDKit          3D
5-Fluoroorotic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.8377   -2.4669    0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.2142    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -0.4835    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.5743    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -1.3128   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.7502   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -1.5125   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.5926   -0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    1.3735   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.7705   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.8030    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    1.5762    0.4145 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    0.1837    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -2.2239    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    3.2388   -0.7661 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  4  1  0
  3 13  1  0
  7 14  1  0
 10 15  1  0
M  END
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3D SDF for HMDB0246795 (5-Fluoroorotic acid)

  Mrv0541 05041404042D          

 12 12  0  0  0  0            999 V2000
    1.4289    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246795

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(F)C(O)=NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)

> <INCHI_KEY>
SEHFUALWMUWDKS-UHFFFAOYSA-N

> <FORMULA>
C5H3FN2O4

> <MOLECULAR_WEIGHT>
174.0867

> <EXACT_MASS>
174.007684799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.785656444190531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-2,6-dihydroxypyrimidine-4-carboxylic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.9019835346666666

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.340545605881552

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.644783154719851

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8381254492550103

> <JCHEM_POLAR_SURFACE_AREA>
103.54

> <JCHEM_REFRACTIVITY>
34.0442

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-2,6-dihydroxypyrimidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246795 (5-Fluoroorotic acid)

HMDB0246795
     RDKit          3D
5-Fluoroorotic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.8377   -2.4669    0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.2142    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -0.4835    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.5743    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -1.3128   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.7502   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -1.5125   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.5926   -0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    1.3735   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.7705   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.8030    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    1.5762    0.4145 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    0.1837    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -2.2239    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    3.2388   -0.7661 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  4  1  0
  3 13  1  0
  7 14  1  0
 10 15  1  0
M  END
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PDB for HMDB0246795 (5-Fluoroorotic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    6                                                  
CONECT    2    1    4    7                                                  
CONECT    3    1    8    9                                                  
CONECT    4    2   10   11                                                  
CONECT    5    7    8   12                                                  
CONECT    6    1                                                            
CONECT    7    2    5                                                       
CONECT    8    3    5                                                       
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0246795 (5-Fluoroorotic acid)

COMPND    HMDB0246795
HETATM    1  O1  UNL     1      -1.838  -2.467   0.459  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.785  -1.214   0.458  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.918  -0.483   0.726  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.489  -0.574   0.163  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.602  -1.313  -0.096  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.794  -0.750  -0.367  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.931  -1.512  -0.638  1.00  0.00           O  
HETATM    8  N2  UNL     1       1.852   0.593  -0.369  1.00  0.00           N  
HETATM    9  C4  UNL     1       0.794   1.374  -0.117  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.859   2.771  -0.120  1.00  0.00           O  
HETATM   11  C5  UNL     1      -0.434   0.803   0.162  1.00  0.00           C  
HETATM   12  F1  UNL     1      -1.493   1.576   0.415  1.00  0.00           F  
HETATM   13  H1  UNL     1      -3.323   0.184   0.063  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.201  -2.224   0.027  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.246   3.239  -0.766  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   14
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   15
CONECT   11   12
END
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SMILES for HMDB0246795 (5-Fluoroorotic acid)

OC(=O)C1=C(F)C(O)=NC(O)=N1
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INCHI for HMDB0246795 (5-Fluoroorotic acid)

InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
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Synonyms
ValueSource
5-FluoroorotateGenerator
Fluoroorotic acidHMDB
Chemical FormulaC5H3FN2O4
Average Molecular Weight174.0867
Monoisotopic Molecular Weight174.007684799
IUPAC Name5-fluoro-2,6-dihydroxypyrimidine-4-carboxylic acid
Traditional Name5-fluoro-2,6-dihydroxypyrimidine-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(F)C(O)=NC(O)=N1
InChI Identifier
InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
InChI KeySEHFUALWMUWDKS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidinecarboxylic acids
Alternative Parents
Substituents
  • Hydropyrimidine carboxylic acid derivative
  • Pyrimidine-6-carboxylic acid
  • Halopyrimidine
  • Pyrimidone
  • Aryl fluoride
  • Aryl halide
  • Hydropyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous halide
  • Lactam
  • Urea
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 ID62912
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link5-Fluoroorotic acid
METLIN IDNot Available
PubChem Compound69711
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 ]