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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:11:49 UTC

Update Date

2019-07-23 07:15:33 UTC

HMDB ID

HMDB0061000

Secondary Accession Numbers

HMDB61000

Metabolite Identification

Common Name

4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)

Description

4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+), also known as N-(4'-fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium perchlorate or 4-CFOBP, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. It is in the butyrophenone class of antipsychotic medications and has pharmacological effects similar to the phenothiazines. 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) is a very strong basic compound (based on its pKa). Haloperidol is a typical antipsychotic. Haloperidol is an older antipsychotic used in the treatment of schizophrenia and acute psychotic states and delirium. 4-(4-Chlorophenyl)-1--pyridinium (HPP+) is a metabolite of haloperidol.

Structure

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

9975463
  Mrv1652305171808132D          

 43 45  0  0  0  0            999 V2000
    3.7934    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -0.3236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  2  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
M  CHG  1   4   1
M  END

HMDB0061000
     RDKit          3D
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)
 43 45  0  0  0  0  0  0  0  0999 V2000
    2.7394   -1.3189    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -0.4332    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.5854   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    0.4404   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.6686    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.5219    0.2244 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3631   -0.6362    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.8171    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    0.2854   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    0.1897   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -0.6904    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124   -0.7627    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895    0.0601   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4129   -0.0410   -1.1251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098    0.9557   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.0052   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.4768   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    1.6088   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.3562    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    0.6232    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    0.6903    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -0.2646    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414   -0.2575    1.5108 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -1.2422    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437   -1.3044    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    1.5807   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    0.6178   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    1.1273   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.5832   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    0.0325    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    1.7410    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -1.5065    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7599    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063   -1.3539    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7560   -1.4645    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    1.5944   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    1.7013   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    2.3667   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.5397   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.3541   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7004    1.4647   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046   -1.9945    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -2.0595    1.7753 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  1  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
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18  6  1  0
 25 19  1  0
 16 10  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  CHG  1   6   1
M  END

9975463
  Mrv1652305171808132D          

 43 45  0  0  0  0            999 V2000
    3.7934    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -0.3236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  2  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0061000

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C([H])C(=C([H])C([H])=C1F)C(=O)C([H])([H])C([H])([H])C([H])([H])[N+]1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1

> <INCHI_KEY>
KAPIKUHBALFONG-UHFFFAOYSA-N

> <FORMULA>
C21H18ClFNO

> <MOLECULAR_WEIGHT>
354.825

> <EXACT_MASS>
354.106095115

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06628505981247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dihydropyridin-4-ylidene}cyclohexa-2,5-dien-1-ylidene)-lambda3-chloranylium

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
3.9012817900000005

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.27958711277995

> <JCHEM_PKA_STRONGEST_BASIC>
5.9254159285502555

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
105.69259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-4-ylidene}cyclohexa-2,5-dien-1-ylidene)-lambda3-chloranylium

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061000
     RDKit          3D
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)
 43 45  0  0  0  0  0  0  0  0999 V2000
    2.7394   -1.3189    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -0.4332    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.5854   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    0.4404   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.6686    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.5219    0.2244 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3631   -0.6362    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.8171    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    0.2854   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    0.1897   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -0.6904    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124   -0.7627    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895    0.0601   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4129   -0.0410   -1.1251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098    0.9557   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.0052   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.4768   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    1.6088   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.3562    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    0.6232    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    0.6903    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -0.2646    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414   -0.2575    1.5108 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -1.2422    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437   -1.3044    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    1.5807   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    0.6178   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    1.1273   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.5832   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    0.0325    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    1.7410    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -1.5065    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7599    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063   -1.3539    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7560   -1.4645    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    1.5944   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    1.7013   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    2.3667   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.5397   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.3541   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7004    1.4647   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046   -1.9945    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -2.0595    1.7753 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  1  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
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18  6  1  0
 25 19  1  0
 16 10  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  CHG  1   6   1
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 9975463                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1 Cl   UNK     0       7.081  10.010   0.000  0.00  0.00          Cl+0
HETATM    2  F   UNK     0       4.414 -10.010   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0       3.080  -3.080   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.081   0.770   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       7.081  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.747   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.415   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.415   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.747   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.747  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415   7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.747   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.747  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.081   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       7.408  -1.667   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       8.021  -0.604   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.421  -0.643   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.807  -1.706   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.074  -3.977   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.688  -2.914   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.920   1.063   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.242   1.063   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.920   3.557   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       9.242   3.557   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.242   5.683   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.920   5.683   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.253  -5.683   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.574  -5.683   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.242   8.177   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.920   8.177   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.253  -8.177   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.574  -8.177   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   11                                                            
CONECT    4    5    8    9                                                  
CONECT    5    4    6   26   27                                             
CONECT    6    5    7   28   29                                             
CONECT    7    6   11   30   31                                             
CONECT    8    4   12   32                                                  
CONECT    9    4   13   33                                                  
CONECT   10   12   13   14                                                  
CONECT   11    3    7   15                                                  
CONECT   12    8   10   34                                                  
CONECT   13    9   10   35                                                  
CONECT   14   10   16   17                                                  
CONECT   15   11   18   19                                                  
CONECT   16   14   20   36                                                  
CONECT   17   14   21   37                                                  
CONECT   18   15   22   38                                                  
CONECT   19   15   23   39                                                  
CONECT   20   16   24   40                                                  
CONECT   21   17   24   41                                                  
CONECT   22   18   25   42                                                  
CONECT   23   19   25   43                                                  
CONECT   24    1   20   21                                                  
CONECT   25    2   22   23                                                  
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0061000
HETATM    1  O1  UNL     1       2.739  -1.319   0.696  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.458  -0.433   0.221  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.922   0.585  -0.689  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.449   0.440  -0.857  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.725   0.669   0.423  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.729   0.522   0.224  1.00  0.00           N1+
HETATM    7  C5  UNL     1      -1.363  -0.636   0.364  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.720  -0.817   0.181  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.497   0.285  -0.176  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.933   0.190  -0.388  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.750  -0.690   0.295  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.112  -0.763   0.074  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.690   0.060  -0.852  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -9.413  -0.041  -1.125  1.00  0.00          CL  
HETATM   15  C12 UNL     1      -6.910   0.956  -1.559  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.543   1.005  -1.314  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.820   1.477  -0.316  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.461   1.609  -0.122  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.903  -0.356   0.548  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.713   0.623   0.035  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.073   0.690   0.335  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.627  -0.265   1.181  1.00  0.00           C  
HETATM   23  F1  UNL     1       8.941  -0.257   1.511  1.00  0.00           F  
HETATM   24  C20 UNL     1       6.803  -1.242   1.689  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.444  -1.304   1.385  1.00  0.00           C  
HETATM   26  H1  UNL     1       3.188   1.581  -0.213  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.469   0.618  -1.664  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.047   1.127  -1.645  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.159  -0.583  -1.212  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.080   0.032   1.217  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.887   1.741   0.695  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.750  -1.506   0.646  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.220  -1.760   0.297  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.306  -1.354   1.036  1.00  0.00           H  
HETATM   35  H10 UNL     1      -7.756  -1.465   0.621  1.00  0.00           H  
HETATM   36  H11 UNL     1      -7.386   1.594  -2.284  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.919   1.701  -1.861  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.393   2.367  -0.595  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.923   2.540  -0.229  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.260   1.354  -0.619  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.700   1.465  -0.074  1.00  0.00           H  
HETATM   42  H17 UNL     1       7.205  -1.995   2.346  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.802  -2.059   1.775  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    7   18
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   17
CONECT   10   11   11   16
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   15
CONECT   15   16   16   36
CONECT   16   37
CONECT   17   18   18   38
CONECT   18   39
CONECT   19   20   20   25
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   23   24
CONECT   24   25   25   42
CONECT   25   43
END

HMDB0061000
     RDKit          3D
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)
 43 45  0  0  0  0  0  0  0  0999 V2000
    2.7394   -1.3189    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -0.4332    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.5854   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    0.4404   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.6686    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.5219    0.2244 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3631   -0.6362    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.8171    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    0.2854   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    0.1897   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -0.6904    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124   -0.7627    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895    0.0601   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4129   -0.0410   -1.1251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098    0.9557   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.0052   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.4768   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    1.6088   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.3562    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    0.6232    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    0.6903    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -0.2646    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414   -0.2575    1.5108 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -1.2422    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437   -1.3044    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    1.5807   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    0.6178   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    1.1273   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.5832   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    0.0325    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    1.7410    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -1.5065    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7599    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063   -1.3539    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7560   -1.4645    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    1.5944   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    1.7013   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    2.3667   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.5397   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.3541   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7004    1.4647   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046   -1.9945    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -2.0595    1.7753 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  1  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
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18  6  1  0
 25 19  1  0
 16 10  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  CHG  1   6   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BCPP(+)	HMDB
4-CFOBP	HMDB
4-(4-Chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)pyridinium	HMDB
HPP(+)	HMDB
N-(4'-Fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium perchlorate	HMDB
N-(4'-Fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium	HMDB
N-(4'-Fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium chloride	HMDB
N-(4'-Fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium iodide	HMDB

Chemical Formula

C₂₁H₁₈ClFNO

Average Molecular Weight

354.825

Monoisotopic Molecular Weight

354.106095115

IUPAC Name

(4-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dihydropyridin-4-ylidene}cyclohexa-2,5-dien-1-ylidene)-lambda3-chloranylium

Traditional Name

(4-{1-[4-(4-fluorophenyl)-4-oxobutyl]pyridin-4-ylidene}cyclohexa-2,5-dien-1-ylidene)-lambda3-chloranylium

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C([H])=C1F)C(=O)C([H])([H])C([H])([H])C([H])([H])[N+]1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]

InChI Identifier

InChI=1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1

InChI Key

KAPIKUHBALFONG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
4-phenylpyridine
Butyrophenone
Phenylbutylamine
Benzoyl
Aryl alkyl ketone
Chlorobenzene
Fluorobenzene
Halobenzene
Benzenoid
Pyridinium
Pyridine
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Aryl fluoride
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Organopnictogen compound
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061314)

Organ

Kidney (HMDB: HMDB0061314)
Liver (HMDB: HMDB0061314)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061314)

Cellular substructure

Cytoplasm (HMDB: HMDB0061314)

Source

Endogenous

Endogenous (HMDB: HMDB0061314)

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
Water Solubility	0.0095 g/L	ALOGPS
logP	0.81	ALOGPS
logP	3.9	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	16.28	ChemAxon
pKa (Strongest Basic)	5.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.69 m³·mol⁻¹	ChemAxon
Polarizability	38.07 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]+	180.539	30932474
DeepCCS	[M-H]-	178.707	30932474
DeepCCS	[M-2H]-	212.739	30932474
DeepCCS	[M+Na]+	186.543	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.8	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)	[H]C1=C([H])C(=C([H])C([H])=C1F)C(=O)C([H])([H])C([H])([H])C([H])([H])[N+]1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	4109.6	Standard polar	33892256
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)	[H]C1=C([H])C(=C([H])C([H])=C1F)C(=O)C([H])([H])C([H])([H])C([H])([H])[N+]1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	2864.7	Standard non polar	33892256
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)	[H]C1=C([H])C(=C([H])C([H])=C1F)C(=O)C([H])([H])C([H])([H])C([H])([H])[N+]1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	2960.5	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 - 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2932000000-144791f11f1ca9cf7bd4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) 10V, Positive-QTOF	splash10-0udi-1129000000-3967db8d1574362a56d6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) 20V, Positive-QTOF	splash10-0uem-2595000000-3347289c9640ea489c1c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) 40V, Positive-QTOF	splash10-00dj-6910000000-05c96f5fb306729ff616	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) 10V, Positive-QTOF	splash10-0udi-0209000000-80bee477b1ab1172ee08	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) 20V, Positive-QTOF	splash10-0uxr-0915000000-87ef5dcde95f33671a5a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) 40V, Positive-QTOF	splash10-01ox-0910000000-d716f8fa2be0be5caf1e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9975463

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

Not Available

Showing metabocard for 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+) (HMDB0061000)

MOL for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

3D MOL for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

3D SDF for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

3D-SDF for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

PDB for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

3D PDB for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

SMILES for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

INCHI for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

Structure for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

3D Structure for HMDB0061000 (4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra