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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:41:18 UTC

Update Date

2021-09-26 23:16:36 UTC

HMDB ID

HMDB0259201

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trifluoperazine sulfoxide

Description

Trifluoperazine sulfoxide belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Based on a literature review a significant number of articles have been published on Trifluoperazine sulfoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trifluoperazine sulfoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trifluoperazine sulfoxide 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


  Mrv1652309112123412D          

 29 32  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    4.2868    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
    3.5724    1.2375    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
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0259201
     RDKit          3D
Trifluoperazine sulfoxide
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.4388   -0.5096    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.2999   -0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.9513   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.9482    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.3755    0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.4700    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.0583    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.0827    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.4179    0.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    1.8464    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    2.6598    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    4.0577    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    4.6197    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    3.8211   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    2.4763   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    1.5537   -1.3426 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1299    1.7706   -2.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -0.1504   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.0331   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -2.3807   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -2.7802   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -4.2519   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -4.5621   -0.6406 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427   -4.9615   -0.9127 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -4.5179    1.1490 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -1.8648    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -0.4906   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -1.2506   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -1.4649   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.2820    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -1.5758    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    0.0810   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    1.5234   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    1.5732    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.5006   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.4646    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    0.0844    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.5180    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    1.0455    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.6413   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.1258    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.5402    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    2.2641    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    4.6564    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    5.6855    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    4.2910   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155   -0.7070   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264   -3.0653   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.2839    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -0.8737   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -2.2285   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.8129   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -2.3303    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29  2  1  0
 27  9  1  0
 15 10  1  0
 27 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END


  Mrv1652309112123412D          

 29 32  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    4.2868    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
    3.5724    1.2375    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
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259201

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3S(=O)C3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F3N3OS/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)29(28)20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

> <INCHI_KEY>
UCTLPXYMIYHZST-UHFFFAOYSA-N

> <FORMULA>
C21H24F3N3OS

> <MOLECULAR_WEIGHT>
423.5

> <EXACT_MASS>
423.159218068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.605135325082934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-5lambda4-phenothiazin-5-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.2817815696666672

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.946214745269859

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
112.34700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-5lambda4-phenothiazin-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259201
     RDKit          3D
Trifluoperazine sulfoxide
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.4388   -0.5096    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.2999   -0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.9513   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.9482    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.3755    0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.4700    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.0583    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.0827    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.4179    0.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    1.8464    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    2.6598    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    4.0577    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    4.6197    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    3.8211   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    2.4763   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    1.5537   -1.3426 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1299    1.7706   -2.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -0.1504   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.0331   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -2.3807   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -2.7802   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -4.2519   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -4.5621   -0.6406 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427   -4.9615   -0.9127 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -4.5179    1.1490 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -1.8648    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -0.4906   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -1.2506   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -1.4649   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.2820    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -1.5758    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    0.0810   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    1.5234   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    1.5732    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.5006   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.4646    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    0.0844    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.5180    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    1.0455    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.6413   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.1258    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.5402    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    2.2641    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    4.6564    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    5.6855    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    4.2910   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155   -0.7070   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264   -3.0653   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.2839    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -0.8737   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -2.2285   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.8129   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -2.3303    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29  2  1  0
 27  9  1  0
 15 10  1  0
 27 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      -2.667  -1.540   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      -2.104   0.564   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      -0.564  -2.104   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   11   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0259201
HETATM    1  C1  UNL     1       6.439  -0.510   0.465  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.253  -0.300  -0.327  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.645   0.951  -0.188  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.256   0.948   0.392  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.746  -0.375   0.556  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.500  -0.470   1.202  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.331   0.058   0.420  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.965  -0.083   1.221  1.00  0.00           C  
HETATM    9  N3  UNL     1      -2.103   0.418   0.451  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.194   1.846   0.331  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.306   2.660   1.034  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.412   4.058   0.996  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.403   4.620   0.255  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.271   3.821  -0.433  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.175   2.476  -0.400  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.334   1.554  -1.343  1.00  0.00           S  
HETATM   17  O1  UNL     1      -4.130   1.771  -2.845  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.079  -0.150  -0.952  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.973  -1.033  -1.498  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.817  -2.381  -1.261  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.754  -2.780  -0.476  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.583  -4.252  -0.206  1.00  0.00           C  
HETATM   23  F1  UNL     1      -2.302  -4.562  -0.641  1.00  0.00           F  
HETATM   24  F2  UNL     1      -4.543  -4.962  -0.913  1.00  0.00           F  
HETATM   25  F3  UNL     1      -3.669  -4.518   1.149  1.00  0.00           F  
HETATM   26  C18 UNL     1      -2.872  -1.865   0.057  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.012  -0.491  -0.168  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.018  -1.251  -0.524  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.511  -1.465  -0.560  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.332  -0.282   1.524  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.763  -1.576   0.296  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.253   0.081  -0.035  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.673   1.523  -1.135  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.270   1.573   0.520  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.593   1.501  -0.302  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.213   1.465   1.369  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.569   0.084   2.195  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.265  -1.518   1.475  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.545   1.045   0.055  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.188  -0.641  -0.446  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.018  -1.126   1.517  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.905   0.540   2.145  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.511   2.264   1.637  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.692   4.656   1.563  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.505   5.686   0.221  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.054   4.291  -1.018  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.816  -0.707  -2.117  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.526  -3.065  -1.693  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.082  -2.284   0.641  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.637  -0.874  -1.503  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.529  -2.228  -0.353  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.750  -1.813  -1.609  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.728  -2.330   0.104  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   29
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   28
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   27
CONECT   10   11   11   15
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   27
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22   26
CONECT   22   23   24   25
CONECT   26   27   27   49
CONECT   28   29   50   51
CONECT   29   52   53
END

HMDB0259201
     RDKit          3D
Trifluoperazine sulfoxide
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.4388   -0.5096    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.2999   -0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.9513   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.9482    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.3755    0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.4700    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.0583    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.0827    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.4179    0.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    1.8464    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    2.6598    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    4.0577    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    4.6197    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    3.8211   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    2.4763   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    1.5537   -1.3426 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1299    1.7706   -2.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -0.1504   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.0331   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -2.3807   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -2.7802   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -4.2519   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -4.5621   -0.6406 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427   -4.9615   -0.9127 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -4.5179    1.1490 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -1.8648    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -0.4906   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -1.2506   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -1.4649   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.2820    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -1.5758    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    0.0810   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    1.5234   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    1.5732    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.5006   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.4646    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    0.0844    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.5180    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    1.0455    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.6413   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.1258    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.5402    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    2.2641    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    4.6564    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    5.6855    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    4.2910   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155   -0.7070   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264   -3.0653   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.2839    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -0.8737   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -2.2285   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.8129   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -2.3303    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29  2  1  0
 27  9  1  0
 15 10  1  0
 27 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Trifluoperazine sulphoxide	Generator

Chemical Formula

C₂₁H₂₄F₃N₃OS

Average Molecular Weight

423.5

Monoisotopic Molecular Weight

423.159218068

IUPAC Name

10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-5lambda4-phenothiazin-5-one

Traditional Name

10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-5lambda4-phenothiazin-5-one

CAS Registry Number

Not Available

SMILES

CN1CCN(CCCN2C3=CC=CC=C3S(=O)C3=C2C=C(C=C3)C(F)(F)F)CC1

InChI Identifier

InChI=1S/C21H24F3N3OS/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)29(28)20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

InChI Key

UCTLPXYMIYHZST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Tertiary aliphatic/aromatic amine
N-methylpiperazine
N-alkylpiperazine
Para-thiazine
1,4-diazinane
Piperazine
Benzenoid
Sulfoxide
Tertiary amine
Tertiary aliphatic amine
Sulfinyl compound
Azacycle
Alkyl fluoride
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Amine
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.52	ALOGPS
logP	3.28	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	7.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.35 m³·mol⁻¹	ChemAxon
Polarizability	42.61 Å³	ChemAxon
Number of Rings	4	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]+	198.659	30932474
DeepCCS	[M-H]-	196.301	30932474
DeepCCS	[M-2H]-	230.478	30932474
DeepCCS	[M+Na]+	205.706	30932474
AllCCS	[M+H]+	196.6	32859911
AllCCS	[M+H-H2O]+	194.3	32859911
AllCCS	[M+NH4]+	198.6	32859911
AllCCS	[M+Na]+	199.2	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.31 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3657 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	952.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	163.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	385.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	390.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	453.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	878.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	322.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	955.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	287.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	331.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	88.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trifluoperazine sulfoxide	CN1CCN(CCCN2C3=CC=CC=C3S(=O)C3=C2C=C(C=C3)C(F)(F)F)CC1	3829.7	Standard polar	33892256
Trifluoperazine sulfoxide	CN1CCN(CCCN2C3=CC=CC=C3S(=O)C3=C2C=C(C=C3)C(F)(F)F)CC1	2990.8	Standard non polar	33892256
Trifluoperazine sulfoxide	CN1CCN(CCCN2C3=CC=CC=C3S(=O)C3=C2C=C(C=C3)C(F)(F)F)CC1	2823.5	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 - Trifluoperazine sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r01-9734300000-4df73d54c7bff2e0a58d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trifluoperazine sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

140346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159622

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 Trifluoperazine sulfoxide (HMDB0259201)

MOL for HMDB0259201 (Trifluoperazine sulfoxide)

3D MOL for HMDB0259201 (Trifluoperazine sulfoxide)

3D SDF for HMDB0259201 (Trifluoperazine sulfoxide)

3D-SDF for HMDB0259201 (Trifluoperazine sulfoxide)

PDB for HMDB0259201 (Trifluoperazine sulfoxide)

3D PDB for HMDB0259201 (Trifluoperazine sulfoxide)

SMILES for HMDB0259201 (Trifluoperazine sulfoxide)

INCHI for HMDB0259201 (Trifluoperazine sulfoxide)

Structure for HMDB0259201 (Trifluoperazine sulfoxide)

3D Structure for HMDB0259201 (Trifluoperazine sulfoxide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra