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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:11:16 UTC

Update Date

2021-09-26 22:50:34 UTC

HMDB ID

HMDB0243502

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thioridazine 5-Sulfoxide

Description

Thioridazine 5-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 Thioridazine 5-Sulfoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thioridazine 5-sulfoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thioridazine 5-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


  Mrv1652309102122112D          

 26 29  0  0  0  0            999 V2000
    4.2868   -2.4750    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  7  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0243502
     RDKit          3D
Thioridazine 5-Sulfoxide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.8682    5.1871    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    4.1120    1.4823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    2.4886    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    2.1798   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    0.9102   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -0.0214   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.2131    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    1.5142    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -0.7738    0.8676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.2698    1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.5964    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.0864   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.2099    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -1.1062   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.1112   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.4870   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.9341   -1.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    2.1383   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -2.1141    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -3.0269    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -4.3819    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -4.8235   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -3.9508   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.6507   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -1.6028   -1.0043 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8519   -2.1339   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    6.0326    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    5.5735    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    4.6433   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527    2.9407   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648    0.6999   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.7533    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    0.2857    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.1119    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    1.5167    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.9221    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -0.5325   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.3564    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -2.1739   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.2289    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.9902   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -0.1124   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.9562   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4041   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    1.3502   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365    2.6688   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    2.8965   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    2.0095    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -2.7625    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -5.0602    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -5.8729   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -4.3632   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  8  3  1  0
 17 12  1  0
 24 19  1  0
 25  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END


  Mrv1652309102122112D          

 26 29  0  0  0  0            999 V2000
    4.2868   -2.4750    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  7  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243502

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CCC1CCCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26(24)21-11-10-17(25-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
XLDFFVBQCMLXIE-UHFFFAOYSA-N

> <FORMULA>
C21H26N2OS2

> <MOLECULAR_WEIGHT>
386.57

> <EXACT_MASS>
386.148655813

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.64138989959547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-5lambda4-phenothiazin-5-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.095163849

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.77615594660589

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
114.89429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-5lambda4-phenothiazin-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243502
     RDKit          3D
Thioridazine 5-Sulfoxide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.8682    5.1871    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    4.1120    1.4823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    2.4886    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    2.1798   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    0.9102   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -0.0214   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.2131    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    1.5142    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -0.7738    0.8676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.2698    1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.5964    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.0864   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.2099    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -1.1062   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.1112   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.4870   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.9341   -1.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    2.1383   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -2.1141    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -3.0269    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -4.3819    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -4.8235   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -3.9508   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.6507   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -1.6028   -1.0043 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8519   -2.1339   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    6.0326    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    5.5735    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    4.6433   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527    2.9407   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648    0.6999   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.7533    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    0.2857    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.1119    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    1.5167    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.9221    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -0.5325   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.3564    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -2.1739   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.2289    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.9902   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -0.1124   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.9562   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4041   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    1.3502   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365    2.6688   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    2.8965   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    2.0095    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -2.7625    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -5.0602    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -5.8729   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -4.3632   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  8  3  1  0
 17 12  1  0
 24 19  1  0
 25  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   10   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0243502
HETATM    1  C1  UNL     1      -1.868   5.187   0.382  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.835   4.112   1.482  1.00  0.00           S  
HETATM    3  C2  UNL     1      -3.056   2.489   0.757  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.121   2.180  -0.046  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.199   0.910  -0.551  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.257  -0.021  -0.273  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.172   0.213   0.515  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.088   1.514   1.038  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.199  -0.774   0.868  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.052  -0.270   1.642  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.866   0.596   0.845  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.555  -0.086  -0.326  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.443  -1.210   0.037  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.878  -1.106  -0.348  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.288   0.111  -1.093  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.151   0.487  -2.028  1.00  0.00           C  
HETATM   17  N2  UNL     1       2.092   0.934  -1.166  1.00  0.00           N  
HETATM   18  C15 UNL     1       2.502   2.138  -0.521  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.267  -2.114   0.438  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.311  -3.027   0.877  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.344  -4.382   0.530  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.365  -4.824  -0.277  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.319  -3.951  -0.725  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.250  -2.651  -0.367  1.00  0.00           C  
HETATM   25  S2  UNL     1      -3.507  -1.603  -1.004  1.00  0.00           S  
HETATM   26  O1  UNL     1      -4.852  -2.134  -0.519  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.509   6.033   0.055  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.017   5.573   0.979  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.518   4.643  -0.526  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.853   2.941  -0.249  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.065   0.700  -1.188  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.276   1.753   1.695  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.466   0.286   2.542  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.525  -1.112   1.997  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.431   1.517   0.420  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.724   0.922   1.503  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.695  -0.532  -0.930  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.358  -1.356   1.153  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.071  -2.174  -0.400  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.498  -1.229   0.572  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.172  -1.990  -0.987  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.199  -0.112  -1.684  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.577   0.956  -0.423  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.866  -0.404  -2.585  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.454   1.350  -2.655  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.236   2.669  -1.199  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.671   2.896  -0.416  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.056   2.010   0.426  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.518  -2.762   1.521  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.432  -5.060   0.902  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.379  -5.873  -0.538  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.111  -4.363  -1.367  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    8   32
CONECT    9   10   19
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   17   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18
CONECT   18   46   47   48
CONECT   19   20   20   24
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25
CONECT   25   26   26
END

HMDB0243502
     RDKit          3D
Thioridazine 5-Sulfoxide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.8682    5.1871    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    4.1120    1.4823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    2.4886    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    2.1798   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    0.9102   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -0.0214   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.2131    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    1.5142    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -0.7738    0.8676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.2698    1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.5964    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.0864   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.2099    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -1.1062   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.1112   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.4870   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.9341   -1.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    2.1383   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -2.1141    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -3.0269    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -4.3819    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -4.8235   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -3.9508   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.6507   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -1.6028   -1.0043 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8519   -2.1339   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    6.0326    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    5.5735    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    4.6433   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527    2.9407   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648    0.6999   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.7533    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    0.2857    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.1119    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    1.5167    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.9221    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -0.5325   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.3564    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -2.1739   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.2289    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.9902   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -0.1124   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.9562   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4041   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    1.3502   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365    2.6688   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    2.8965   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    2.0095    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -2.7625    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -5.0602    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -5.8729   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -4.3632   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  8  3  1  0
 17 12  1  0
 24 19  1  0
 25  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
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 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Thioridazine 5-sulphoxide	Generator
Thioridazine-5-oxide	HMDB
Thioridazine-5-sulfoxide	HMDB
Thioridazine-5-sulfoxide mononitrate, (r,r)-(+-)-isomer	HMDB
Thioridazine-5-sulfoxide mononitrate, (r,s)-(+-)-isomer	HMDB
Thioridazine-5-sulfoxide, (r,r)-(+-)-isomer	HMDB
Thioridazine-5-sulfoxide, (r,s)-(+-)-isomer	HMDB

Chemical Formula

C₂₁H₂₆N₂OS₂

Average Molecular Weight

386.57

Monoisotopic Molecular Weight

386.148655813

IUPAC Name

10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-5lambda4-phenothiazin-5-one

Traditional Name

10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-5lambda4-phenothiazin-5-one

CAS Registry Number

Not Available

SMILES

CSC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CCC1CCCCN1C

InChI Identifier

InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26(24)21-11-10-17(25-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

InChI Key

XLDFFVBQCMLXIE-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
Aryl thioether
Tertiary aliphatic/aromatic amine
Thiophenol ether
Alkylarylthioether
Para-thiazine
Piperidine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Sulfoxide
Sulfenyl compound
Sulfinyl compound
Thioether
Azacycle
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
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	3.45	ALOGPS
logP	4.1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.89 m³·mol⁻¹	ChemAxon
Polarizability	43.64 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]+	184.683	30932474
DeepCCS	[M-H]-	182.326	30932474
DeepCCS	[M-2H]-	216.174	30932474
DeepCCS	[M+Na]+	191.401	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	190.1	32859911
AllCCS	[M+NH4]+	195.1	32859911
AllCCS	[M+Na]+	195.8	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.4129 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1563.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	212.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	184.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	121.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	413.7 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	425.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	488.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1025.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	388.9 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	1119.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	496.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	393.1 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	19.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thioridazine 5-Sulfoxide	CSC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CCC1CCCCN1C	4549.1	Standard polar	33892256
Thioridazine 5-Sulfoxide	CSC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CCC1CCCCN1C	3383.5	Standard non polar	33892256
Thioridazine 5-Sulfoxide	CSC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CCC1CCCCN1C	3270.6	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 - Thioridazine 5-Sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-9223000000-6b7b47d13a1df916401a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thioridazine 5-Sulfoxide 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 - Thioridazine 5-Sulfoxide 10V, Positive-QTOF	splash10-000i-0009000000-ea6eb7f211262d8b7c60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thioridazine 5-Sulfoxide 20V, Positive-QTOF	splash10-002k-9507000000-f8a96fe7d3f08b86121e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thioridazine 5-Sulfoxide 40V, Positive-QTOF	splash10-0002-9000000000-f3304ac244e1cbdcee49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thioridazine 5-Sulfoxide 10V, Negative-QTOF	splash10-000i-0009000000-f9627fc06dda4255463c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thioridazine 5-Sulfoxide 20V, Negative-QTOF	splash10-000i-0039000000-531886dfe7aeeea19a7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thioridazine 5-Sulfoxide 40V, Negative-QTOF	splash10-03di-0291000000-befe61eb81282e97ce94	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

22902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24494

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 Thioridazine 5-Sulfoxide (HMDB0243502)

MOL for HMDB0243502 (Thioridazine 5-Sulfoxide)

3D MOL for HMDB0243502 (Thioridazine 5-Sulfoxide)

3D SDF for HMDB0243502 (Thioridazine 5-Sulfoxide)

3D-SDF for HMDB0243502 (Thioridazine 5-Sulfoxide)

PDB for HMDB0243502 (Thioridazine 5-Sulfoxide)

3D PDB for HMDB0243502 (Thioridazine 5-Sulfoxide)

SMILES for HMDB0243502 (Thioridazine 5-Sulfoxide)

INCHI for HMDB0243502 (Thioridazine 5-Sulfoxide)

Structure for HMDB0243502 (Thioridazine 5-Sulfoxide)

3D Structure for HMDB0243502 (Thioridazine 5-Sulfoxide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra