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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:42:00 UTC

Update Date

2021-09-26 23:16:37 UTC

HMDB ID

HMDB0259210

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trifluperidol

Description

Trifluperidol 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. Based on a literature review very few articles have been published on Trifluperidol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trifluperidol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trifluperidol 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


  Mrv1652306031606232D          

 29 31  0  0  0  0            999 V2000
    9.2309   -1.0079    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
    8.4064   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -2.4360    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5683   -3.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -3.8929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399   -3.5518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2968   -2.7771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819   -2.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  3  1  0  0  0  0
 17 15  2  0  0  0  0
 18  4  2  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20  5  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 20  2  0  0  0  0
 29 21  1  0  0  0  0
M  END

HMDB0259210
     RDKit          3D
Trifluperidol
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.0052   -2.1649   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -0.9839   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -0.1333    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.0014   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    0.8911   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    0.5451    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    1.6275    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    1.1088   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.1452    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    0.9374    1.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -0.2883    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -1.2059   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   -1.5899   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -1.0551   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -0.1389   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743    0.4200    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3843    0.7265   -0.8979 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3083   -0.3683    1.1366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3766    1.6786    0.8074 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790    0.2328    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.8496    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.7571    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -0.5502    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.7790    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450    1.2084    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    0.3206    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189    0.8115    0.3680 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207   -0.9947   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -1.4070   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.8524    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.7285    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.5699   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -0.9644   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    1.9170   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.9717   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.5768    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.7490    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    1.9064   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    0.4697   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.8272    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -1.6392   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.2929   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953   -1.3213   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    0.9258    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -1.9154    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.8408    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -1.3460   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -1.3330    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    1.5454    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374    2.2485    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477   -1.6621   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.4632   -0.3521 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  9 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22  6  1  0
 29 23  1  0
 20 11  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
M  END


  Mrv1652306031606232D          

 29 31  0  0  0  0            999 V2000
    9.2309   -1.0079    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
    8.4064   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -2.4360    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5683   -3.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -3.8929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399   -3.5518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2968   -2.7771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819   -2.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  3  1  0  0  0  0
 17 15  2  0  0  0  0
 18  4  2  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20  5  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 20  2  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259210

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2

> <INCHI_KEY>
GPMXUUPHFNMNDH-UHFFFAOYSA-N

> <FORMULA>
C22H23F4NO2

> <MOLECULAR_WEIGHT>
409.425

> <EXACT_MASS>
409.166491637

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.044537636104906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.934917606000001

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39807055872624

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.930203047639992

> <JCHEM_PKA_STRONGEST_BASIC>
8.023745947392433

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
103.76079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluperidol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259210
     RDKit          3D
Trifluperidol
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.0052   -2.1649   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -0.9839   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -0.1333    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.0014   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    0.8911   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    0.5451    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    1.6275    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    1.1088   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.1452    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    0.9374    1.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -0.2883    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -1.2059   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   -1.5899   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -1.0551   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -0.1389   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743    0.4200    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3843    0.7265   -0.8979 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3083   -0.3683    1.1366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3766    1.6786    0.8074 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790    0.2328    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.8496    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.7571    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -0.5502    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.7790    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450    1.2084    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    0.3206    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189    0.8115    0.3680 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207   -0.9947   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -1.4070   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.8524    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.7285    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.5699   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -0.9644   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    1.9170   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.9717   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.5768    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.7490    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    1.9064   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    0.4697   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.8272    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -1.6392   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.2929   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953   -1.3213   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    0.9258    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -1.9154    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.8408    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -1.3460   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -1.3330    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    1.5454    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374    2.2485    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477   -1.6621   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.4632   -0.3521 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  9 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22  6  1  0
 29 23  1  0
 20 11  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      17.231  -1.881   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.692  -1.828   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.954  -3.241   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.599  -4.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.876  -3.134   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.138  -4.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.861  -5.907   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      18.584  -7.267   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      16.501  -6.630   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      19.221  -5.184   0.000  0.00  0.00           F+0
HETATM   27  N   UNK     0      10.669  -1.540   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.153  -4.386   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5   12                                                       
CONECT    3    1   17                                                       
CONECT    4    1   18                                                       
CONECT    5    2   20                                                       
CONECT    6    8   16                                                       
CONECT    7    9   16                                                       
CONECT    8    6   19                                                       
CONECT    9    7   19                                                       
CONECT   10   13   21                                                       
CONECT   11   14   21                                                       
CONECT   12    2   27                                                       
CONECT   13   10   27                                                       
CONECT   14   11   27                                                       
CONECT   15   17   18                                                       
CONECT   16    6    7   20                                                  
CONECT   17    3   15   21                                                  
CONECT   18    4   15   22                                                  
CONECT   19    8    9   23                                                  
CONECT   20    5   16   28                                                  
CONECT   21   10   11   17   29                                             
CONECT   22   18   24   25   26                                             
CONECT   23   19                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27   12   13   14                                                  
CONECT   28   20                                                            
CONECT   29   21                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0259210
HETATM    1  O1  UNL     1       4.005  -2.165  -0.447  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.277  -0.984  -0.059  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.126  -0.133   0.314  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.133   0.001  -0.794  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.975   0.891  -0.436  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.204   0.545   0.699  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.822   1.628   0.790  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.945   1.109  -0.085  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.720   0.145   0.863  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.093   0.937   1.970  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.933  -0.288   0.187  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.910  -1.206  -0.840  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.065  -1.590  -1.502  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.281  -1.055  -1.146  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.345  -0.139  -0.125  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.674   0.420   0.255  1.00  0.00           C  
HETATM   17  F1  UNL     1      -8.384   0.727  -0.898  1.00  0.00           F  
HETATM   18  F2  UNL     1      -8.308  -0.368   1.137  1.00  0.00           F  
HETATM   19  F3  UNL     1      -7.377   1.679   0.807  1.00  0.00           F  
HETATM   20  C14 UNL     1      -5.179   0.233   0.524  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.745  -0.850   1.308  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.357  -0.757   0.770  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.654  -0.550   0.004  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.937   0.779   0.263  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.245   1.208   0.384  1.00  0.00           C  
HETATM   26  C20 UNL     1       8.263   0.321   0.251  1.00  0.00           C  
HETATM   27  F4  UNL     1       9.519   0.812   0.368  1.00  0.00           F  
HETATM   28  C21 UNL     1       8.021  -0.995  -0.004  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.712  -1.407  -0.123  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.377   0.852   0.710  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.664  -0.729   1.177  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.674   0.570  -1.603  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.885  -0.964  -1.230  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.427   1.917  -0.286  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.346   0.972  -1.342  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.401   2.577   0.408  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.171   1.749   1.807  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.627   1.906  -0.455  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.546   0.470  -0.917  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.345   1.827   1.544  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.932  -1.639  -1.112  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.088  -2.293  -2.312  1.00  0.00           H  
HETATM   43  H14 UNL     1      -7.195  -1.321  -1.653  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.236   0.926   1.335  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.069  -1.915   1.108  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.667  -0.841   2.449  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.331  -1.346  -0.170  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.289  -1.333   1.514  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.170   1.545   0.360  1.00  0.00           H  
HETATM   50  H21 UNL     1       7.437   2.249   0.587  1.00  0.00           H  
HETATM   51  H22 UNL     1       8.848  -1.662  -0.118  1.00  0.00           H  
HETATM   52  H23 UNL     1       6.562  -2.463  -0.352  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   22
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   11   21
CONECT   10   40
CONECT   11   12   12   20
CONECT   12   13   41
CONECT   13   14   14   42
CONECT   14   15   43
CONECT   15   16   20   20
CONECT   16   17   18   19
CONECT   20   44
CONECT   21   22   45   46
CONECT   22   47   48
CONECT   23   24   24   29
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   27   28
CONECT   28   29   29   51
CONECT   29   52
END

HMDB0259210
     RDKit          3D
Trifluperidol
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.0052   -2.1649   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -0.9839   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -0.1333    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.0014   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    0.8911   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    0.5451    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    1.6275    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    1.1088   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.1452    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    0.9374    1.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -0.2883    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -1.2059   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   -1.5899   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -1.0551   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -0.1389   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743    0.4200    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3843    0.7265   -0.8979 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3083   -0.3683    1.1366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3766    1.6786    0.8074 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790    0.2328    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.8496    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.7571    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -0.5502    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.7790    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450    1.2084    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    0.3206    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189    0.8115    0.3680 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207   -0.9947   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -1.4070   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.8524    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.7285    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.5699   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -0.9644   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    1.9170   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.9717   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.5768    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.7490    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    1.9064   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    0.4697   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.8272    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -1.6392   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.2929   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953   -1.3213   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    0.9258    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -1.9154    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.8408    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -1.3460   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -1.3330    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    1.5454    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374    2.2485    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477   -1.6621   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.4632   -0.3521 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  9 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22  6  1  0
 29 23  1  0
 20 11  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Triperidol	Kegg
Trisedil	MeSH

Chemical Formula

C₂₂H₂₃F₄NO₂

Average Molecular Weight

409.425

Monoisotopic Molecular Weight

409.166491637

IUPAC Name

1-(4-fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one

Traditional Name

trifluperidol

CAS Registry Number

Not Available

SMILES

OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2

InChI Key

GPMXUUPHFNMNDH-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
Phenylpiperidine
Butyrophenone
Phenylbutylamine
Trifluoromethylbenzene
Benzoyl
Aryl alkyl ketone
Aralkylamine
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Gamma-aminoketone
Piperidine
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Alkyl fluoride
Amine
Alkyl halide
Organopnictogen compound
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 (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	3.7	ALOGPS
logP	3.93	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.93	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.76 m³·mol⁻¹	ChemAxon
Polarizability	40.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.75	30932474
DeepCCS	[M-H]-	194.392	30932474
DeepCCS	[M-2H]-	228.502	30932474
DeepCCS	[M+Na]+	203.73	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	195.9	32859911
AllCCS	[M+Na]+	196.5	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	193.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trifluperidol	OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F	2866.1	Standard polar	33892256
Trifluperidol	OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F	2720.4	Standard non polar	33892256
Trifluperidol	OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F	2659.2	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 - Trifluperidol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fu-3593000000-f83b4922fc7055d5dccc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trifluperidol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trifluperidol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trifluperidol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Trifluperidol 10V, Positive-QTOF	splash10-01ox-0119500000-903888ad25c03127ce3e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifluperidol 20V, Positive-QTOF	splash10-02fx-1589300000-002759250ced88894bb3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifluperidol 40V, Positive-QTOF	splash10-016s-4792000000-e82b991c2fb6ae562190	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifluperidol 10V, Negative-QTOF	splash10-0a4i-0002900000-6e0f673e0ed9a8314dd3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifluperidol 20V, Negative-QTOF	splash10-0a4j-1546900000-85e93add51ea354737a1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifluperidol 40V, Negative-QTOF	splash10-0002-4981000000-e2733dbed9b7d2b6bfa9	2017-07-26	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

DB13552

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trifluperidol

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 Trifluperidol (HMDB0259210)

MOL for HMDB0259210 (Trifluperidol)

3D MOL for HMDB0259210 (Trifluperidol)

3D SDF for HMDB0259210 (Trifluperidol)

3D-SDF for HMDB0259210 (Trifluperidol)

PDB for HMDB0259210 (Trifluperidol)

3D PDB for HMDB0259210 (Trifluperidol)

SMILES for HMDB0259210 (Trifluperidol)

INCHI for HMDB0259210 (Trifluperidol)

Structure for HMDB0259210 (Trifluperidol)

3D Structure for HMDB0259210 (Trifluperidol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra