Hmdb loader

Showing metabocard for Fluorofenidone (HMDB0245559)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:37:15 UTC
Update Date2021-09-26 22:54:06 UTC
HMDB IDHMDB0245559
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluorofenidone
DescriptionFluorofenidone, also known as 5-m-FP-2-py, belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone. Based on a literature review a significant number of articles have been published on Fluorofenidone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluorofenidone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluorofenidone 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245559 (Fluorofenidone)

  Mrv1652309112100372D          

 15 16  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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
    0.7145   -3.7125    0.0000 O   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
    0.0000   -1.6500    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    4.2868   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245559 (Fluorofenidone)

HMDB0245559
     RDKit          3D
Fluorofenidone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.3735    0.2691    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -0.1324    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.7654   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.1315   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -0.8349   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -1.1629   -2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -0.2131   -0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.0813   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.7750   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    1.0712   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    0.6785    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.0148    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.4030    2.1327 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -0.3115    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.1379    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.1376    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -0.3008    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.3412    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -0.9752   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.6259   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.0802   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    1.6171   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.8992    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.8577    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.6407    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15  2  2  0
 14  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0245559 (Fluorofenidone)

  Mrv1652309112100372D          

 15 16  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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
    0.7145   -3.7125    0.0000 O   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
    0.0000   -1.6500    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    4.2868   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245559

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C(=O)C=C1)C1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10FNO/c1-9-5-6-12(15)14(8-9)11-4-2-3-10(13)7-11/h2-8H,1H3

> <INCHI_KEY>
JDZYVVUJIQYGRX-UHFFFAOYSA-N

> <FORMULA>
C12H10FNO

> <MOLECULAR_WEIGHT>
203.216

> <EXACT_MASS>
203.074642109

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.38963368898857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-fluorophenyl)-5-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.2845596236666665

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2762064598568803

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
57.21800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-fluorophenyl)-5-methylpyridin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245559 (Fluorofenidone)

HMDB0245559
     RDKit          3D
Fluorofenidone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.3735    0.2691    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -0.1324    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.7654   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.1315   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -0.8349   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -1.1629   -2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -0.2131   -0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.0813   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.7750   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    1.0712   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    0.6785    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.0148    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.4030    2.1327 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -0.3115    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.1379    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.1376    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -0.3008    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.3412    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -0.9752   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.6259   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.0802   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    1.6171   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.8992    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.8577    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.6407    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15  2  2  0
 14  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0245559 (Fluorofenidone)

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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       8.002  -4.620   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2                                                       
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0245559 (Fluorofenidone)

COMPND    HMDB0245559
HETATM    1  C1  UNL     1      -3.374   0.269   1.603  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.431  -0.132   0.511  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.906  -0.765  -0.593  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.024  -1.131  -1.595  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.668  -0.835  -1.434  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.130  -1.163  -2.334  1.00  0.00           O  
HETATM    7  N1  UNL     1      -0.214  -0.213  -0.345  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.176   0.081  -0.199  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.872   0.775  -1.174  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.210   1.071  -1.058  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.921   0.678   0.058  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.223  -0.015   1.032  1.00  0.00           C  
HETATM   13  F1  UNL     1       3.921  -0.403   2.133  1.00  0.00           F  
HETATM   14  C11 UNL     1       1.887  -0.311   0.918  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.081   0.138   0.622  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.912   0.138   2.602  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.318  -0.301   1.534  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.639   1.341   1.402  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.981  -0.975  -0.671  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.418  -1.626  -2.451  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.293   1.080  -2.055  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.698   1.617  -1.856  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.975   0.899   0.174  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.337  -0.858   1.684  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.677   0.641   1.492  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   15   15
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6    6    7
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   14   14
CONECT   14   24
CONECT   15   25
END
Download

SMILES for HMDB0245559 (Fluorofenidone)

CC1=CN(C(=O)C=C1)C1=CC(F)=CC=C1
Download

INCHI for HMDB0245559 (Fluorofenidone)

InChI=1S/C12H10FNO/c1-9-5-6-12(15)14(8-9)11-4-2-3-10(13)7-11/h2-8H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
5-m-FP-2-PyHMDB
5-Methyl-1-(3-fluorophenyl)-2-(1H)-pyridoneHMDB
Chemical FormulaC12H10FNO
Average Molecular Weight203.216
Monoisotopic Molecular Weight203.074642109
IUPAC Name1-(3-fluorophenyl)-5-methyl-1,2-dihydropyridin-2-one
Traditional Name1-(3-fluorophenyl)-5-methylpyridin-2-one
CAS Registry NumberNot Available
SMILES
CC1=CN(C(=O)C=C1)C1=CC(F)=CC=C1
InChI Identifier
InChI=1S/C12H10FNO/c1-9-5-6-12(15)14(8-9)11-4-2-3-10(13)7-11/h2-8H,1H3
InChI KeyJDZYVVUJIQYGRX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentPyridinones
Alternative Parents
Substituents
  • Methylpyridine
  • Dihydropyridine
  • Fluorobenzene
  • Halobenzene
  • Pyridinone
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 ID10025655
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11851183
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 ]