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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:04:01 UTC

Update Date

2021-09-26 23:08:49 UTC

HMDB ID

HMDB0254680

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metopimazine

Description

Metopimazine 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. Metopimazine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Metopimazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metopimazine 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

  Mrv1652306031609492D          

 30 33  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    4.2868    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    1.4289   -2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  5  2  0  0  0  0
 19 15  1  0  0  0  0
 20  6  2  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 17  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  2  0  0  0  0
M  END

HMDB0254680
     RDKit          3D
Metopimazine
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.7478    4.2417    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    3.5741   -0.2282 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7162    4.4794   -1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    3.3747   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    2.0073   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    1.8833   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.6268   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.4504   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.3948   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    0.8972    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -1.5224    0.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -1.2670    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.0401   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -0.7774    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.5429   -0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -0.3054    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    1.1662    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4076    1.8752   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    1.7305   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159    2.8064   -0.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    0.4740   -0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    1.1668   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.6321   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -2.8710    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -3.9064    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -5.2323    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -5.5331    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -4.5220   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -3.2297   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -2.0320   -0.7682 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    5.1745    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    3.5078    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485    4.3589    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    2.7792   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.5261   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.0651    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.2994    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -2.0490    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -0.1823   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.9138   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    0.1572    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.5869    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.7695    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.7829    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.5825    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.2805    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266    2.9371   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    3.7527   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    0.1327   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.3512   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    1.9324   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.4463   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    0.4306   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -3.7159    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -6.0346    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -6.5856    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -4.8039   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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
 18 19  1  0
 19 20  2  3
 19 21  1  0
 18 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 10  5  1  0
 23 15  1  0
 29 24  1  0
 30  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
M  END

  Mrv1652306031609492D          

 30 33  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    4.2868    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    1.4289   -2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  5  2  0  0  0  0
 19 15  1  0  0  0  0
 20  6  2  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 17  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254680

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CC2)C(O)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)

> <INCHI_KEY>
BQDBKDMTIJBJLA-UHFFFAOYSA-N

> <FORMULA>
C22H27N3O3S2

> <MOLECULAR_WEIGHT>
445.6

> <EXACT_MASS>
445.149384089

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.723299300110256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(2-methanesulfonyl-10H-phenothiazin-10-yl)propyl]piperidine-4-carboximidic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
0.2097350142340632

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.69027491050427

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6568493915968414

> <JCHEM_PKA_STRONGEST_BASIC>
13.042035264852755

> <JCHEM_POLAR_SURFACE_AREA>
84.69999999999999

> <JCHEM_REFRACTIVITY>
134.09579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nortrip

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254680
     RDKit          3D
Metopimazine
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.7478    4.2417    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    3.5741   -0.2282 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7162    4.4794   -1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    3.3747   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    2.0073   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    1.8833   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.6268   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.4504   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.3948   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    0.8972    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -1.5224    0.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -1.2670    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.0401   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -0.7774    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.5429   -0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -0.3054    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    1.1662    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4076    1.8752   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    1.7305   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159    2.8064   -0.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    0.4740   -0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    1.1668   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.6321   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -2.8710    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -3.9064    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -5.2323    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -5.5331    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -4.5220   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -3.2297   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -2.0320   -0.7682 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    5.1745    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    3.5078    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485    4.3589    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    2.7792   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.5261   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.0651    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.2994    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -2.0490    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -0.1823   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.9138   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    0.1572    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.5869    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.7695    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.7829    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.5825    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.2805    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266    2.9371   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    3.7527   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    0.1327   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.3512   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    1.9324   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.4463   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    0.4306   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -3.7159    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -6.0346    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -6.5856    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -4.8039   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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
 18 19  1  0
 19 20  2  3
 19 21  1  0
 18 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 10  5  1  0
 23 15  1  0
 29 24  1  0
 30  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  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      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.770   0.206   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.770   2.874   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       5.335   4.620   0.000  0.00  0.00           S+0
HETATM   30  S   UNK     0      -0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1   30                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4   11   12                                                       
CONECT    5    2   18                                                       
CONECT    6    3   20                                                       
CONECT    7    8   17                                                       
CONECT    8    7   21                                                       
CONECT    9   13   16                                                       
CONECT   10   14   16                                                       
CONECT   11    4   24                                                       
CONECT   12    4   25                                                       
CONECT   13    9   24                                                       
CONECT   14   10   24                                                       
CONECT   15   17   19                                                       
CONECT   16    9   10   22                                                  
CONECT   17    7   15   30                                                  
CONECT   18    5   20   25                                                  
CONECT   19   15   21   25                                                  
CONECT   20    6   18   29                                                  
CONECT   21    8   19   29                                                  
CONECT   22   16   23   26                                                  
CONECT   23   22                                                            
CONECT   24   11   13   14                                                  
CONECT   25   12   18   19                                                  
CONECT   26   22                                                            
CONECT   27   30                                                            
CONECT   28   30                                                            
CONECT   29   20   21                                                       
CONECT   30    1   17   27   28                                             
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0254680
HETATM    1  C1  UNL     1      -2.748   4.242   1.348  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.320   3.574  -0.228  1.00  0.00           S  
HETATM    3  O1  UNL     1      -2.716   4.479  -1.354  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.832   3.375  -0.263  1.00  0.00           O  
HETATM    5  C2  UNL     1      -3.087   2.007  -0.394  1.00  0.00           C  
HETATM    6  C3  UNL     1      -4.347   1.883  -0.942  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.899   0.627  -1.046  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.183  -0.450  -0.605  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.922  -0.395  -0.050  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.387   0.897   0.043  1.00  0.00           C  
HETATM   11  N1  UNL     1      -2.183  -1.522   0.400  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.853  -1.267   0.952  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.205  -1.040  -0.065  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.503  -0.777   0.714  1.00  0.00           C  
HETATM   15  N2  UNL     1       2.601  -0.543  -0.204  1.00  0.00           N  
HETATM   16  C11 UNL     1       3.780  -0.305   0.615  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.984   1.166   0.866  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.408   1.875  -0.409  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.878   1.731  -0.585  1.00  0.00           C  
HETATM   20  N3  UNL     1       6.616   2.806  -0.632  1.00  0.00           N  
HETATM   21  O3  UNL     1       6.455   0.474  -0.698  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.695   1.167  -1.562  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.367   0.632  -1.010  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.620  -2.871   0.351  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.782  -3.906   0.806  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.188  -5.232   0.747  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.415  -5.533   0.238  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.227  -4.522  -0.205  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.842  -3.230  -0.150  1.00  0.00           C  
HETATM   30  S2  UNL     1      -4.990  -2.032  -0.768  1.00  0.00           S  
HETATM   31  H1  UNL     1      -2.204   5.175   1.564  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.449   3.508   2.119  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.849   4.359   1.417  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.859   2.779  -1.271  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.897   0.526  -1.479  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.410   1.065   0.464  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.928  -0.299   1.561  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.602  -2.049   1.666  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.062  -0.182  -0.730  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.350  -1.914  -0.748  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.355   0.157   1.293  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.741  -1.587   1.405  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.666  -0.769   0.162  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.649  -0.783   1.622  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.055   1.583   1.289  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.791   1.281   1.601  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.127   2.937  -0.420  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.236   3.753  -0.554  1.00  0.00           H  
HETATM   49  H19 UNL     1       7.186   0.133  -0.088  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.311   0.351  -1.961  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.430   1.932  -2.322  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.933   1.446  -0.410  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.659   0.431  -1.843  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.801  -3.716   1.198  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.569  -6.035   1.087  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.732  -6.586   0.193  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.201  -4.804  -0.604  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   10
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   30
CONECT    9   10   10   11
CONECT   10   36
CONECT   11   12   24
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   23
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   22   47
CONECT   19   20   20   21
CONECT   20   48
CONECT   21   49
CONECT   22   23   50   51
CONECT   23   52   53
CONECT   24   25   25   29
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   28   56
CONECT   28   29   29   57
CONECT   29   30
END

HMDB0254680
     RDKit          3D
Metopimazine
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.7478    4.2417    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    3.5741   -0.2282 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7162    4.4794   -1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    3.3747   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    2.0073   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    1.8833   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.6268   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.4504   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.3948   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    0.8972    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -1.5224    0.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -1.2670    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.0401   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -0.7774    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.5429   -0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -0.3054    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    1.1662    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4076    1.8752   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    1.7305   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159    2.8064   -0.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    0.4740   -0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    1.1668   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.6321   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -2.8710    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -3.9064    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -5.2323    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -5.5331    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -4.5220   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -3.2297   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -2.0320   -0.7682 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    5.1745    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    3.5078    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485    4.3589    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    2.7792   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.5261   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.0651    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.2994    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -2.0490    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -0.1823   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.9138   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    0.1572    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.5869    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.7695    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.7829    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.5825    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.2805    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266    2.9371   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    3.7527   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    0.1327   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.3512   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    1.9324   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.4463   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    0.4306   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -3.7159    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -6.0346    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -6.5856    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -4.8039   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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
 18 19  1  0
 19 20  2  3
 19 21  1  0
 18 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 10  5  1  0
 23 15  1  0
 29 24  1  0
 30  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-(2-Methylsulfonylphenothiazin-10-yl) propyl)isonipecotinamide	MeSH
Vogalene	MeSH
Metopimazine hydrochloride	MeSH
1-[3-(2-Methanesulfonyl-10H-phenothiazin-10-yl)propyl]piperidine-4-carboximidate	Generator
1-[3-(2-Methanesulphonyl-10H-phenothiazin-10-yl)propyl]piperidine-4-carboximidate	Generator
1-[3-(2-Methanesulphonyl-10H-phenothiazin-10-yl)propyl]piperidine-4-carboximidic acid	Generator

Chemical Formula

C₂₂H₂₇N₃O₃S₂

Average Molecular Weight

445.6

Monoisotopic Molecular Weight

445.149384089

IUPAC Name

1-[3-(2-methanesulfonyl-10H-phenothiazin-10-yl)propyl]piperidine-4-carboximidic acid

Traditional Name

nortrip

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CC2)C(O)=N)C=C1

InChI Identifier

InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)

InChI Key

BQDBKDMTIJBJLA-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
Diarylthioether
Piperidinecarboxamide
Aryl thioether
Tertiary aliphatic/aromatic amine
Para-thiazine
Piperidine
Benzenoid
Sulfone
Sulfonyl
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Primary carboxylic acid amide
Carboxamide group
Thioether
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Amine
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 (HMDB: HMDB0254680)

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	3.21	ALOGPS
logP	0.21	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-0.66	ChemAxon
pKa (Strongest Basic)	13.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.1 m³·mol⁻¹	ChemAxon
Polarizability	48.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	197.662	30932474
DeepCCS	[M-H]-	195.304	30932474
DeepCCS	[M-2H]-	228.76	30932474
DeepCCS	[M+Na]+	203.988	30932474
AllCCS	[M+H]+	201.5	32859911
AllCCS	[M+H-H2O]+	199.5	32859911
AllCCS	[M+NH4]+	203.3	32859911
AllCCS	[M+Na]+	203.8	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	194.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metopimazine	CS(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CC2)C(O)=N)C=C1	5665.4	Standard polar	33892256
Metopimazine	CS(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CC2)C(O)=N)C=C1	3961.9	Standard non polar	33892256
Metopimazine	CS(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CC2)C(O)=N)C=C1	4093.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metopimazine,2TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)C1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(S(C)(=O)=O)C=C32)CC1	3923.1	Semi standard non polar	33892256
Metopimazine,2TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)C1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(S(C)(=O)=O)C=C32)CC1	3754.0	Standard non polar	33892256
Metopimazine,2TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)C1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(S(C)(=O)=O)C=C32)CC1	4960.4	Standard polar	33892256
Metopimazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(S(C)(=O)=O)C=C32)CC1	4300.8	Semi standard non polar	33892256
Metopimazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(S(C)(=O)=O)C=C32)CC1	4222.4	Standard non polar	33892256
Metopimazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(S(C)(=O)=O)C=C32)CC1	4909.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metopimazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7659400000-6784155168008e352663	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metopimazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metopimazine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metopimazine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metopimazine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metopimazine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Metopimazine 10V, Positive-QTOF	splash10-0002-0101900000-ce5920f84d92784b7323	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 20V, Positive-QTOF	splash10-00or-0305900000-f24a6625ddfab2740e34	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 40V, Positive-QTOF	splash10-0690-4922000000-f979299980b0cfd41db9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 10V, Negative-QTOF	splash10-0006-1000900000-1baf6b46c45e6879f151	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 20V, Negative-QTOF	splash10-004l-9177600000-cfea808cb383c00a171e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 40V, Negative-QTOF	splash10-004i-9100000000-8ae3891ff92de13c6b27	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 10V, Positive-QTOF	splash10-0002-0000900000-b8a4b8a5db24e8150749	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 20V, Positive-QTOF	splash10-002b-0400900000-6d65e97e15f54af6ba04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 40V, Positive-QTOF	splash10-0i00-2933200000-e36c3ae60ed37b92ade8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 10V, Negative-QTOF	splash10-0006-0000900000-ef310413ce86f3de6f3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 20V, Negative-QTOF	splash10-0006-0003900000-8b80534b8a30b1442d17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metopimazine 40V, Negative-QTOF	splash10-002f-9187200000-d49c5a880e42fbb6831c	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

DB13591

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metopimazine

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 Metopimazine (HMDB0254680)

MOL for HMDB0254680 (Metopimazine)

3D MOL for HMDB0254680 (Metopimazine)

3D SDF for HMDB0254680 (Metopimazine)

3D-SDF for HMDB0254680 (Metopimazine)

PDB for HMDB0254680 (Metopimazine)

3D PDB for HMDB0254680 (Metopimazine)

SMILES for HMDB0254680 (Metopimazine)

INCHI for HMDB0254680 (Metopimazine)

Structure for HMDB0254680 (Metopimazine)

3D Structure for HMDB0254680 (Metopimazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra