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Showing metabocard for Methotrimeprazine sulfoxide (HMDB0254540)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:53:55 UTC
Update Date2021-09-26 23:08:36 UTC
HMDB IDHMDB0254540
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethotrimeprazine sulfoxide
DescriptionMethotrimeprazine 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 very few articles have been published on Methotrimeprazine sulfoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methotrimeprazine sulfoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methotrimeprazine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254540 (Methotrimeprazine sulfoxide)


  Mrv1652309112115542D          

 24 26  0  0  0  0            999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   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
   -2.8579    1.6500    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
   -3.5724    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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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
    0.7145    0.4125    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254540 (Methotrimeprazine sulfoxide)

HMDB0254540
     RDKit          3D
Methotrimeprazine sulfoxide
 48 50  0  0  0  0  0  0  0  0999 V2000
    2.9383    4.4971    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    3.3870    1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    2.1356    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    1.8858   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    0.6167   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -0.3526   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -0.1550    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    1.1205    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -1.1565    0.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.8526    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.4597    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -0.1933    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    0.8178   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.2124   -1.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    1.6298   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    2.1237   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -2.4945    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -3.4126    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -4.7175   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -5.1219   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -4.2410   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -2.9693   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.9164   -1.2086 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.2796   -2.4998   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    4.6898    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.5090    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    5.3960    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    2.6577   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.4502   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.3982    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.7160    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.0930    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -1.2333   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.3308    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.7785    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.9501    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    0.8003   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    1.6635    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    1.9716    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    2.5446   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    0.8439   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    2.9238   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    2.5334   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    1.6045   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -3.1725    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -5.4128    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -6.1519   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -4.5883   -1.9042 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8  3  1  0
 22 17  1  0
 23  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
M  END
Download

3D SDF for HMDB0254540 (Methotrimeprazine sulfoxide)


  Mrv1652309112115542D          

 24 26  0  0  0  0            999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   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
   -2.8579    1.6500    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
   -3.5724    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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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
    0.7145    0.4125    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254540

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CC(C)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O2S/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)24(22)19-10-9-15(23-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3

> <INCHI_KEY>
CUJAZGOWDHBZEI-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O2S

> <MOLECULAR_WEIGHT>
344.47

> <EXACT_MASS>
344.155849195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0813831880212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(dimethylamino)-2-methylpropyl]-2-methoxy-10H-5lambda4-phenothiazin-5-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.8784658026666663

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.321368480745733

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
101.2028

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[3-(dimethylamino)-2-methylpropyl]-2-methoxy-5lambda4-phenothiazin-5-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254540 (Methotrimeprazine sulfoxide)

HMDB0254540
     RDKit          3D
Methotrimeprazine sulfoxide
 48 50  0  0  0  0  0  0  0  0999 V2000
    2.9383    4.4971    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    3.3870    1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    2.1356    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    1.8858   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    0.6167   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -0.3526   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -0.1550    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    1.1205    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -1.1565    0.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.8526    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.4597    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -0.1933    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    0.8178   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.2124   -1.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    1.6298   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    2.1237   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -2.4945    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -3.4126    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -4.7175   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -5.1219   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -4.2410   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -2.9693   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.9164   -1.2086 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.2796   -2.4998   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    4.6898    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.5090    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    5.3960    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    2.6577   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.4502   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.3982    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.7160    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.0930    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -1.2333   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.3308    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.7785    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.9501    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    0.8003   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    1.6635    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    1.9716    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    2.5446   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    0.8439   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    2.9238   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    2.5334   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    1.6045   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -3.1725    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -5.4128    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -6.1519   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -4.5883   -1.9042 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8  3  1  0
 22 17  1  0
 23  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
M  END
Download

PDB for HMDB0254540 (Methotrimeprazine sulfoxide)

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      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -6.668   5.390   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.002  -1.540   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  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END
Download

3D PDB for HMDB0254540 (Methotrimeprazine sulfoxide)

COMPND    HMDB0254540
HETATM    1  C1  UNL     1       2.938   4.497   0.932  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.124   3.387   1.081  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.351   2.136   0.527  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.467   1.886  -0.252  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.609   0.617  -0.761  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.694  -0.353  -0.510  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.566  -0.155   0.258  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.435   1.121   0.764  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.578  -1.157   0.525  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.581  -0.853   1.328  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.826  -0.460   0.548  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.904  -0.193   1.625  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.708   0.818  -0.215  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.832   1.212  -1.002  1.00  0.00           N  
HETATM   15  C12 UNL     1      -4.025   1.630  -0.398  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.444   2.124  -2.072  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.676  -2.495   0.002  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.329  -3.413   0.271  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.327  -4.718  -0.213  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.723  -5.122  -0.999  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.738  -4.241  -1.288  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.683  -2.969  -0.784  1.00  0.00           C  
HETATM   23  S1  UNL     1       3.014  -1.916  -1.209  1.00  0.00           S  
HETATM   24  O2  UNL     1       4.280  -2.500  -0.547  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.450   4.690   1.894  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.622   4.509   0.081  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.265   5.396   0.770  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.205   2.658  -0.456  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.502   0.450  -1.374  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.606   1.398   1.382  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.890  -1.716   1.947  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.366  -0.093   2.122  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.137  -1.233  -0.150  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.919  -0.331   1.251  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.674   0.778   2.072  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.798  -0.950   2.444  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.832   0.800  -0.920  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.563   1.664   0.530  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.008   1.972   0.639  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.420   2.545  -0.977  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.810   0.844  -0.544  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.207   2.924  -2.121  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.435   2.533  -1.835  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.433   1.605  -3.036  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.177  -3.173   0.860  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.143  -5.413   0.025  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.718  -6.152  -1.381  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.542  -4.588  -1.904  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    8   30
CONECT    9   10   17
CONECT   10   11   31   32
CONECT   11   12   13   33
CONECT   12   34   35   36
CONECT   13   14   37   38
CONECT   14   15   16
CONECT   15   39   40   41
CONECT   16   42   43   44
CONECT   17   18   18   22
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   21   47
CONECT   21   22   22   48
CONECT   22   23
CONECT   23   24   24
END
Download

SMILES for HMDB0254540 (Methotrimeprazine sulfoxide)

COC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CC(C)CN(C)C
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INCHI for HMDB0254540 (Methotrimeprazine sulfoxide)

InChI=1S/C19H24N2O2S/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)24(22)19-10-9-15(23-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methotrimeprazine sulphoxideGenerator
Levopromazine sulfoxideHMDB
Chemical FormulaC19H24N2O2S
Average Molecular Weight344.47
Monoisotopic Molecular Weight344.155849195
IUPAC Name10-[3-(dimethylamino)-2-methylpropyl]-2-methoxy-10H-5lambda4-phenothiazin-5-one
Traditional Name10-[3-(dimethylamino)-2-methylpropyl]-2-methoxy-5lambda4-phenothiazin-5-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CC(C)CN(C)C
InChI Identifier
InChI=1S/C19H24N2O2S/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)24(22)19-10-9-15(23-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3
InChI KeyCUJAZGOWDHBZEI-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassPhenothiazines
Direct ParentPhenothiazines
Alternative Parents
Substituents
  • Phenothiazine
  • Alkyldiarylamine
  • Anisole
  • Tertiary aliphatic/aromatic amine
  • Alkyl aryl ether
  • Para-thiazine
  • Benzenoid
  • Sulfoxide
  • Tertiary amine
  • Tertiary aliphatic amine
  • Ether
  • Azacycle
  • Sulfinyl compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.26ALOGPS
logP2.88ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.78 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.2 m³·mol⁻¹ChemAxon
Polarizability38.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+181.95830932474
DeepCCS[M-H]-179.60130932474
DeepCCS[M-2H]-213.63430932474
DeepCCS[M+Na]+188.86130932474
AllCCS[M+H]+182.132859911
AllCCS[M+H-H2O]+179.332859911
AllCCS[M+NH4]+184.832859911
AllCCS[M+Na]+185.532859911
AllCCS[M-H]-182.332859911
AllCCS[M+Na-2H]-182.132859911
AllCCS[M+HCOO]-182.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methotrimeprazine sulfoxideCOC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CC(C)CN(C)C3962.3Standard polar33892256
Methotrimeprazine sulfoxideCOC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CC(C)CN(C)C2761.8Standard non polar33892256
Methotrimeprazine sulfoxideCOC1=CC2=C(C=C1)S(=O)C1=CC=CC=C1N2CC(C)CN(C)C2697.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methotrimeprazine sulfoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9163000000-e81aa9ae1d2ba4342c702021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methotrimeprazine sulfoxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methotrimeprazine sulfoxide 10V, Positive-QTOFsplash10-0002-0009000000-3c16bec402dfd14e4e092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methotrimeprazine sulfoxide 20V, Positive-QTOFsplash10-052b-4329000000-2d965ca9551470c8f4942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methotrimeprazine sulfoxide 40V, Positive-QTOFsplash10-0a4i-9000000000-daa4a036870468e9c3932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methotrimeprazine sulfoxide 10V, Negative-QTOFsplash10-0005-0098000000-e30bab155feb2ff8fe2e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methotrimeprazine sulfoxide 20V, Negative-QTOFsplash10-0006-1096000000-0580802513ff4bfc9c382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methotrimeprazine sulfoxide 40V, Negative-QTOFsplash10-0596-0190000000-b6b272902c646e7831072021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID145102
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound165566
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]