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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:17:46 UTC

Update Date

2021-09-26 23:04:58 UTC

HMDB ID

HMDB0252408

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluridone

Description

1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridin-4-one belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridin-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluridone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluridone 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252408
     RDKit          3D
Fluridone
 38 40  0  0  0  0  0  0  0  0999 V2000
    0.8586    1.4589    3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.8848    2.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.6618    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.1068    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.1606   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.8560   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.6878   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -0.6161   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.6783   -1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -1.4599   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.2084   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -0.7091   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    0.0078    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.2524    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -1.1349    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -1.4607    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -0.8949   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -0.0141   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.5809   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    1.4120   -1.6470 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.3698   -3.0812 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760   -0.4308   -2.9458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    0.2878   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.5670    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    0.5819    4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.0052    3.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    2.1141    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.9169    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.8763   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    1.5311   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126   -0.7207   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -2.6764   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -2.3061   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.5900    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924   -2.1511    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219   -1.1320   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.9668   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.7228    2.3572 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  2  0
 13 24  2  0
 24  2  1  0
 10  5  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 23 37  1  0
 24 38  1  0
M  END


  Mrv1572004191602082D          

 24 26  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   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
    1.4289   -2.4750    0.0000 C   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
    2.8579    2.4750    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    0.7145    1.2375    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.5395    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252408

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3

> <INCHI_KEY>
YWBVHLJPRPCRSD-UHFFFAOYSA-N

> <FORMULA>
C19H14F3NO

> <MOLECULAR_WEIGHT>
329.322

> <EXACT_MASS>
329.102748564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.11766352482406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.870823660333333

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1250256960169

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
87.789

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluridone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252408
     RDKit          3D
Fluridone
 38 40  0  0  0  0  0  0  0  0999 V2000
    0.8586    1.4589    3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.8848    2.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.6618    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.1068    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.1606   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.8560   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.6878   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -0.6161   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.6783   -1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -1.4599   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.2084   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -0.7091   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    0.0078    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.2524    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -1.1349    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -1.4607    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -0.8949   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -0.0141   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.5809   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    1.4120   -1.6470 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.3698   -3.0812 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760   -0.4308   -2.9458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    0.2878   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.5670    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    0.5819    4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.0052    3.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    2.1141    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.9169    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.8763   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    1.5311   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126   -0.7207   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -2.6764   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -2.3061   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.5900    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924   -2.1511    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219   -1.1320   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.9668   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.7228    2.3572 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  2  0
 13 24  2  0
 24  2  1  0
 10  5  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 23 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       9.336   0.770   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       7.232   0.206   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       8.772   2.874   0.000  0.00  0.00           F+0
HETATM   23  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3   13                                                       
CONECT    7    4   13                                                       
CONECT    8    5   14                                                       
CONECT    9    5   15                                                       
CONECT   10   14   15                                                       
CONECT   11   16   23                                                       
CONECT   12   17   23                                                       
CONECT   13    6    7   16                                                  
CONECT   14    8   10   17                                                  
CONECT   15    9   10   19                                                  
CONECT   16   11   13   18                                                  
CONECT   17   12   14   18                                                  
CONECT   18   16   17   24                                                  
CONECT   19   15   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    1   11   12                                                  
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0252408
HETATM    1  C1  UNL     1       0.859   1.459   3.547  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.698   0.885   2.224  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.763   0.662   1.443  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.649   0.107   0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.875  -0.161  -0.562  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.683   0.856  -1.008  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.899   0.688  -1.623  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.344  -0.616  -1.807  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.580  -1.678  -1.383  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.363  -1.460  -0.768  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.393  -0.208  -0.290  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.256  -0.709  -1.443  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.720   0.008   0.480  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.091  -0.252   0.080  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.800  -1.135   0.917  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.103  -1.461   0.747  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.778  -0.895  -0.310  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.098  -0.014  -1.159  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.902   0.581  -2.246  1.00  0.00           C  
HETATM   20  F1  UNL     1      -5.859   1.412  -1.647  1.00  0.00           F  
HETATM   21  F2  UNL     1      -4.163   1.370  -3.081  1.00  0.00           F  
HETATM   22  F3  UNL     1      -5.576  -0.431  -2.946  1.00  0.00           F  
HETATM   23  C18 UNL     1      -2.771   0.288  -0.950  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.488   0.567   1.757  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.927   0.582   4.239  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.045   2.005   3.870  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.734   2.114   3.619  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.775   0.917   1.787  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.322   1.876  -0.875  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.508   1.531  -1.960  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.313  -0.721  -2.290  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.990  -2.676  -1.554  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.786  -2.306  -0.439  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.279  -1.590   1.754  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.592  -2.151   1.444  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.822  -1.132  -0.477  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.251   0.967  -1.608  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.376   0.723   2.357  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   24
CONECT    3    4    4   28
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   33
CONECT   11   12   12   13
CONECT   13   14   24   24
CONECT   14   15   15   23
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   36
CONECT   18   19   23   23
CONECT   19   20   21   22
CONECT   23   37
CONECT   24   38
END

HMDB0252408
     RDKit          3D
Fluridone
 38 40  0  0  0  0  0  0  0  0999 V2000
    0.8586    1.4589    3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.8848    2.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.6618    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.1068    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.1606   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.8560   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.6878   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -0.6161   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.6783   -1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -1.4599   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.2084   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -0.7091   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    0.0078    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.2524    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -1.1349    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -1.4607    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -0.8949   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -0.0141   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.5809   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    1.4120   -1.6470 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.3698   -3.0812 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760   -0.4308   -2.9458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    0.2878   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.5670    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    0.5819    4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.0052    3.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    2.1141    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    0.9169    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.8763   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    1.5311   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126   -0.7207   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -2.6764   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -2.3061   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.5900    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924   -2.1511    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219   -1.1320   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.9668   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.7228    2.3572 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  2  0
 13 24  2  0
 24  2  1  0
 10  5  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fluridone	MeSH

Chemical Formula

C₁₉H₁₄F₃NO

Average Molecular Weight

329.322

Monoisotopic Molecular Weight

329.102748564

IUPAC Name

1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridin-4-one

Traditional Name

fluridone

CAS Registry Number

Not Available

SMILES

CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3

InChI Key

YWBVHLJPRPCRSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
Trifluoromethylbenzene
Dihydropyridine
Monocyclic benzene moiety
Hydropyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Azacycle
Hydrocarbon derivative
Alkyl fluoride
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

phenylpyridine (CHEBI:82016 )
Pesticides (C18857 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.11	ALOGPS
logP	4.87	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87.79 m³·mol⁻¹	ChemAxon
Polarizability	32.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.658	30932474
DeepCCS	[M-H]-	176.3	30932474
DeepCCS	[M-2H]-	210.514	30932474
DeepCCS	[M+Na]+	185.741	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	178.9	32859911
AllCCS	[M+Na]+	179.8	32859911
AllCCS	[M-H]-	172.1	32859911
AllCCS	[M+Na-2H]-	171.0	32859911
AllCCS	[M+HCOO]-	170.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluridone	CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1	2600.0	Standard polar	33892256
Fluridone	CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1	2366.6	Standard non polar	33892256
Fluridone	CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1	2605.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fluridone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0imi-0249000000-d9fb311297012feabad8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluridone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluridone 90V, Positive-QTOF	splash10-052f-1491000000-d43b9228911ab0867ca5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluridone 75V, Positive-QTOF	splash10-0a4l-0295000000-b2cabacc1bb7b2df81d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluridone 15V, Positive-QTOF	splash10-001i-0009000000-1bc0745b9a005014b785	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluridone 75V, Positive-QTOF	splash10-0a4l-0295000000-4bc3250386d62a07856e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluridone 30V, Positive-QTOF	splash10-001i-0009000000-54d57bdca2057599d620	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluridone 60V, Positive-QTOF	splash10-0bu3-0039000000-b11cab95499567207a5a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluridone 45V, Positive-QTOF	splash10-001i-0009000000-fc508225f596c1927017	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 10V, Positive-QTOF	splash10-001i-0009000000-b806df1438edb95dfc36	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 20V, Positive-QTOF	splash10-001i-0009000000-a77b129f02cae9395e8d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 40V, Positive-QTOF	splash10-0udi-3946000000-19dba35653fedfc225b6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 10V, Negative-QTOF	splash10-004i-0009000000-d0ed1c38a7716f29b73e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 20V, Negative-QTOF	splash10-004i-0009000000-756bb7f03d19118c0c3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 40V, Negative-QTOF	splash10-0uxr-1913000000-c07e006ff5bf484a224d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 10V, Positive-QTOF	splash10-001i-0009000000-959abc75d6d6534c11d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 20V, Positive-QTOF	splash10-001i-0009000000-959abc75d6d6534c11d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 40V, Positive-QTOF	splash10-06si-0292000000-878a6b7b9b0a9e45aeb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 10V, Negative-QTOF	splash10-004i-0009000000-d7390d7ac87d0440ed87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 20V, Negative-QTOF	splash10-004i-0009000000-d7390d7ac87d0440ed87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluridone 40V, Negative-QTOF	splash10-0059-0279000000-29de7c805f8e11d45c15	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

39255

KEGG Compound ID

C18857

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Fluridone (HMDB0252408)

MOL for HMDB0252408 (Fluridone)

3D MOL for HMDB0252408 (Fluridone)

3D SDF for HMDB0252408 (Fluridone)

3D-SDF for HMDB0252408 (Fluridone)

PDB for HMDB0252408 (Fluridone)

3D PDB for HMDB0252408 (Fluridone)

SMILES for HMDB0252408 (Fluridone)

INCHI for HMDB0252408 (Fluridone)

Structure for HMDB0252408 (Fluridone)

3D Structure for HMDB0252408 (Fluridone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra