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Showing metabocard for 3-Fluoro-2-hydroxyquinoline (HMDB0245869)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:55:06 UTC
Update Date2021-09-26 22:54:35 UTC
HMDB IDHMDB0245869
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Fluoro-2-hydroxyquinoline
Description3-Fluoro-2-hydroxyquinoline, also known as fluoroquinolone, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 3-Fluoro-2-hydroxyquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-fluoro-2-hydroxyquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Fluoro-2-hydroxyquinoline 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 HMDB0245869 (3-Fluoro-2-hydroxyquinoline)

  Mrv1652309112100552D          

 12 13  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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245869 (3-Fluoro-2-hydroxyquinoline)

HMDB0245869
     RDKit          3D
3-Fluoro-2-hydroxyquinoline
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.4711   -1.2534    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -0.6616    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.3142   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.6700   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.3725   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.7486   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    0.6273   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    1.3337   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.6957    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.3898    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.7148    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    1.3802    0.3170 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -2.3452   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -2.4361   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -1.3283   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    1.1160   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    2.4050    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    2.4674    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  2  1  0
  9  4  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0245869 (3-Fluoro-2-hydroxyquinoline)

  Mrv1652309112100552D          

 12 13  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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245869

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC2=CC=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6FNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,(H,11,12)

> <INCHI_KEY>
FRFSUUWVTVDAJG-UHFFFAOYSA-N

> <FORMULA>
C9H6FNO

> <MOLECULAR_WEIGHT>
163.151

> <EXACT_MASS>
163.04334198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.9269969561741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-fluoro-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.7965852516666665

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.730766077812806

> <JCHEM_PKA_STRONGEST_BASIC>
-3.743205603102473

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
45.4821

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245869 (3-Fluoro-2-hydroxyquinoline)

HMDB0245869
     RDKit          3D
3-Fluoro-2-hydroxyquinoline
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.4711   -1.2534    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -0.6616    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.3142   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.6700   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.3725   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.7486   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    0.6273   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    1.3337   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.6957    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.3898    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.7148    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    1.3802    0.3170 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -2.3452   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -2.4361   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -1.3283   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    1.1160   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    2.4050    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    2.4674    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  2  1  0
  9  4  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0245869 (3-Fluoro-2-hydroxyquinoline)

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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  F   UNK     0       5.335  -0.000   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0245869 (3-Fluoro-2-hydroxyquinoline)

COMPND    HMDB0245869
HETATM    1  O1  UNL     1       3.471  -1.253   0.150  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.359  -0.662   0.114  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.190  -1.314  -0.003  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.000  -0.670  -0.041  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.197  -1.373  -0.162  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.423  -0.749  -0.204  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.430   0.627  -0.120  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.252   1.334  -0.000  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.014   0.696   0.042  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.172   1.390   0.161  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.387   0.715   0.199  1.00  0.00           C  
HETATM   12  F1  UNL     1       3.565   1.380   0.317  1.00  0.00           F  
HETATM   13  H1  UNL     1       1.167  -2.345  -0.067  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.167  -2.436  -0.225  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.336  -1.328  -0.299  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.395   1.116  -0.153  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.241   2.405   0.066  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.144   2.467   0.226  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   13
CONECT    4    5    5    9
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
CONECT   10   11   11   18
CONECT   11   12
END
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SMILES for HMDB0245869 (3-Fluoro-2-hydroxyquinoline)

FC1=CC2=CC=CC=C2NC1=O
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INCHI for HMDB0245869 (3-Fluoro-2-hydroxyquinoline)

InChI=1S/C9H6FNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FluoroquinoloneHMDB
FluoroquinolonesHMDB
Chemical FormulaC9H6FNO
Average Molecular Weight163.151
Monoisotopic Molecular Weight163.04334198
IUPAC Name3-fluoro-1,2-dihydroquinolin-2-one
Traditional Name3-fluoro-1H-quinolin-2-one
CAS Registry NumberNot Available
SMILES
FC1=CC2=CC=CC=C2NC1=O
InChI Identifier
InChI=1S/C9H6FNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,(H,11,12)
InChI KeyFRFSUUWVTVDAJG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Haloquinoline
  • Dihydroquinolone
  • Dihydroquinoline
  • Pyridinone
  • Aryl fluoride
  • Aryl halide
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 ID9270105
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11094963
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 ]