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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:42:38 UTC

Update Date

2021-09-26 23:11:57 UTC

HMDB ID

HMDB0256351

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Perphenazine enanthate

Description

2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl heptanoate, also known as perphenazine enanthate or trilafon, 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. 2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl heptanoate is a drug. Based on a literature review very few articles have been published on 2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl heptanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perphenazine enanthate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perphenazine enanthate 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

  Mrv1652312081619112D          

 35 38  0  0  0  0            999 V2000
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   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END

HMDB0256351
     RDKit          3D
Perphenazine enanthate
 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652312081619112D          

 35 38  0  0  0  0            999 V2000
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256351

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

> <INCHI_KEY>
PWEGQJCIAMJJHC-UHFFFAOYSA-N

> <FORMULA>
C28H38ClN3O2S

> <MOLECULAR_WEIGHT>
516.14

> <EXACT_MASS>
515.2373263

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.95411913257328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl heptanoate

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.611953726666665

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.478595184617965

> <JCHEM_POLAR_SURFACE_AREA>
36.02

> <JCHEM_REFRACTIVITY>
148.28109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl}ethyl heptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256351
     RDKit          3D
Perphenazine enanthate
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.5404    2.1216    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    1.2037   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689   -0.1724   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020   -1.2243   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140   -1.5286   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -2.0058   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249   -1.0978   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310   -1.2533    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -0.0605   -1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    0.8297   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.2159    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -0.5661   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    0.3093   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -0.2391   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.5561    0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -0.7682   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.7930    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.9711    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464    0.0215    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -0.2657   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -1.4961   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -1.8691   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184   -0.9595   -3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3292    0.2713   -2.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853    0.5914   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3112    2.1849   -0.5861 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5723    2.2980    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513    3.4960    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901    3.6326    2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610    2.5945    3.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    2.7299    5.1021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    1.4377    2.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608    1.2335    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -1.7516    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.2713    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    3.0008    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    1.6397    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    2.4708    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    1.2658   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    1.6341   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177   -0.3994    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017   -0.0412    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668   -0.9946   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4018   -2.1973   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -0.6716   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106   -2.3187   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -2.3261   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -2.9654   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    1.3160    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.6928   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -0.4322    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    1.0241    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    1.2859   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.4536   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188    0.6157   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.1198   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -1.7525   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -0.0224   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -1.6323    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.1293    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   -2.0266    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -0.9353    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599   -2.1975   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077   -2.8355   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854   -1.2019   -4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9139    0.9792   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    4.2901    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    4.5386    3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.6792    3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -2.3801   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -2.2394    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.5456    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -2.1026    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  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
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 15 34  1  0
 34 35  1  0
 35 12  1  0
 33 19  1  0
 25 20  1  0
 33 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 28 67  1  0
 29 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
M  END

HEADER    PROTEIN                                 08-DEC-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-DEC-16         0                                  
HETATM    1  C   UNK     0     -10.669  16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  16.940   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000  16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  16.940   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335  15.400   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.669  15.400   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0      13.337  16.940   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   35 Cl   UNK     0       8.002  20.020   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0256351
HETATM    1  C1  UNL     1       7.540   2.122   0.617  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.669   1.204  -0.596  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.969  -0.172  -0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.102  -1.224  -1.096  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.014  -1.529  -2.020  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.707  -2.006  -1.527  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.925  -1.098  -0.674  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.931  -1.253   0.568  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.169  -0.060  -1.199  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.423   0.830  -0.420  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.401   0.216   0.452  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.373  -0.566  -0.221  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.559   0.309  -0.983  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.840  -0.239  -1.291  1.00  0.00           C  
HETATM   15  N2  UNL     1      -1.386  -0.556   0.039  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.819  -0.768  -0.045  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.368  -0.793   1.350  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.831  -0.971   1.497  1.00  0.00           C  
HETATM   19  N3  UNL     1      -5.646   0.021   0.823  1.00  0.00           N  
HETATM   20  C15 UNL     1      -6.133  -0.266  -0.480  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.839  -1.496  -1.037  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.272  -1.869  -2.318  1.00  0.00           C  
HETATM   23  C18 UNL     1      -7.018  -0.959  -3.030  1.00  0.00           C  
HETATM   24  C19 UNL     1      -7.329   0.271  -2.509  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.885   0.591  -1.256  1.00  0.00           C  
HETATM   26  S1  UNL     1      -7.311   2.185  -0.586  1.00  0.00           S  
HETATM   27  C21 UNL     1      -6.572   2.298   1.028  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.751   3.496   1.722  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.190   3.633   2.970  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.461   2.594   3.522  1.00  0.00           C  
HETATM   31 CL1  UNL     1      -4.726   2.730   5.102  1.00  0.00          CL  
HETATM   32  C25 UNL     1      -5.315   1.438   2.797  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.861   1.233   1.520  1.00  0.00           C  
HETATM   34  C27 UNL     1      -0.657  -1.752   0.453  1.00  0.00           C  
HETATM   35  C28 UNL     1       0.709  -1.271   0.860  1.00  0.00           C  
HETATM   36  H1  UNL     1       6.960   3.001   0.283  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.942   1.640   1.423  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.519   2.471   0.974  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.717   1.266  -1.146  1.00  0.00           H  
HETATM   40  H5  UNL     1       8.525   1.634  -1.174  1.00  0.00           H  
HETATM   41  H6  UNL     1       7.318  -0.399   0.763  1.00  0.00           H  
HETATM   42  H7  UNL     1       9.002  -0.041   0.449  1.00  0.00           H  
HETATM   43  H8  UNL     1       9.067  -0.995  -1.672  1.00  0.00           H  
HETATM   44  H9  UNL     1       8.402  -2.197  -0.576  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.784  -0.672  -2.731  1.00  0.00           H  
HETATM   46  H11 UNL     1       7.411  -2.319  -2.754  1.00  0.00           H  
HETATM   47  H12 UNL     1       5.050  -2.326  -2.405  1.00  0.00           H  
HETATM   48  H13 UNL     1       5.886  -2.965  -0.959  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.178   1.316   0.275  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.042   1.693  -1.015  1.00  0.00           H  
HETATM   51  H16 UNL     1       2.864  -0.432   1.214  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.878   1.024   1.055  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.382   1.286  -0.477  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.044   0.454  -1.978  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.419   0.616  -1.689  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.813  -1.120  -1.953  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.975  -1.752  -0.585  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.316  -0.022  -0.677  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.882  -1.632   1.901  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.964   0.129   1.834  1.00  0.00           H  
HETATM   61  H26 UNL     1      -5.102  -2.027   1.294  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.082  -0.935   2.599  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.260  -2.198  -0.464  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.008  -2.836  -2.681  1.00  0.00           H  
HETATM   65  H30 UNL     1      -7.385  -1.202  -4.040  1.00  0.00           H  
HETATM   66  H31 UNL     1      -7.914   0.979  -3.072  1.00  0.00           H  
HETATM   67  H32 UNL     1      -7.318   4.290   1.280  1.00  0.00           H  
HETATM   68  H33 UNL     1      -6.288   4.539   3.568  1.00  0.00           H  
HETATM   69  H34 UNL     1      -4.740   0.679   3.260  1.00  0.00           H  
HETATM   70  H35 UNL     1      -0.524  -2.380  -0.456  1.00  0.00           H  
HETATM   71  H36 UNL     1      -1.186  -2.239   1.252  1.00  0.00           H  
HETATM   72  H37 UNL     1       0.541  -0.546   1.703  1.00  0.00           H  
HETATM   73  H38 UNL     1       1.385  -2.103   1.152  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   35
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   34
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   33
CONECT   20   21   21   25
CONECT   21   22   63
CONECT   22   23   23   64
CONECT   23   24   65
CONECT   24   25   25   66
CONECT   25   26
CONECT   26   27
CONECT   27   28   28   33
CONECT   28   29   67
CONECT   29   30   30   68
CONECT   30   31   32
CONECT   32   33   33   69
CONECT   34   35   70   71
CONECT   35   72   73
END

HMDB0256351
     RDKit          3D
Perphenazine enanthate
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.5404    2.1216    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    1.2037   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689   -0.1724   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020   -1.2243   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140   -1.5286   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -2.0058   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249   -1.0978   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310   -1.2533    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -0.0605   -1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    0.8297   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.2159    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -0.5661   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    0.3093   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -0.2391   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.5561    0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -0.7682   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.7930    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.9711    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464    0.0215    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -0.2657   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -1.4961   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -1.8691   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184   -0.9595   -3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3292    0.2713   -2.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853    0.5914   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3112    2.1849   -0.5861 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5723    2.2980    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513    3.4960    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901    3.6326    2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610    2.5945    3.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    2.7299    5.1021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    1.4377    2.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608    1.2335    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -1.7516    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.2713    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    3.0008    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    1.6397    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194    2.4708    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    1.2658   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    1.6341   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177   -0.3994    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017   -0.0412    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668   -0.9946   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4018   -2.1973   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -0.6716   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106   -2.3187   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -2.3261   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -2.9654   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    1.3160    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.6928   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -0.4322    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    1.0241    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    1.2859   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.4536   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188    0.6157   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.1198   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -1.7525   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -0.0224   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -1.6323    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.1293    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   -2.0266    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -0.9353    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599   -2.1975   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077   -2.8355   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854   -1.2019   -4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9139    0.9792   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    4.2901    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    4.5386    3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.6792    3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -2.3801   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -2.2394    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.5456    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -2.1026    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  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
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 15 34  1  0
 34 35  1  0
 35 12  1  0
 33 19  1  0
 25 20  1  0
 33 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 28 67  1  0
 29 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Perphenazine enanthate	Kegg
Trilafon	Kegg
Perphenazine enanthic acid	Generator
2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl heptanoic acid	Generator
Perphenazine enantic acid	Generator

Chemical Formula

C₂₈H₃₈ClN₃O₂S

Average Molecular Weight

516.14

Monoisotopic Molecular Weight

515.2373263

IUPAC Name

2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl heptanoate

Traditional Name

2-{4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl}ethyl heptanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

InChI Identifier

InChI=1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

InChI Key

PWEGQJCIAMJJHC-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
Aryl thioether
Tertiary aliphatic/aromatic amine
Fatty acid ester
N-alkylpiperazine
Para-thiazine
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
Benzenoid
Fatty acyl
Tertiary amine
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Azacycle
Thioether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organohalogen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Organopnictogen compound
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: HMDB0256351)

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	6.41	ALOGPS
logP	6.61	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	7.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.02 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	148.28 m³·mol⁻¹	ChemAxon
Polarizability	59.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	226.042	30932474
DeepCCS	[M-H]-	223.583	30932474
DeepCCS	[M-2H]-	257.975	30932474
DeepCCS	[M+Na]+	233.403	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.8	32859911
AllCCS	[M+NH4]+	221.3	32859911
AllCCS	[M+Na]+	221.6	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	208.8	32859911
AllCCS	[M+HCOO]-	210.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perphenazine enanthate	CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	4983.8	Standard polar	33892256
Perphenazine enanthate	CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	3828.8	Standard non polar	33892256
Perphenazine enanthate	CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	3879.3	Semi standard non polar	33892256

Spectra

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

DBSALT000936

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

56601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 Perphenazine enanthate (HMDB0256351)

MOL for HMDB0256351 (Perphenazine enanthate)

3D MOL for HMDB0256351 (Perphenazine enanthate)

3D SDF for HMDB0256351 (Perphenazine enanthate)

3D-SDF for HMDB0256351 (Perphenazine enanthate)

PDB for HMDB0256351 (Perphenazine enanthate)

3D PDB for HMDB0256351 (Perphenazine enanthate)

SMILES for HMDB0256351 (Perphenazine enanthate)

INCHI for HMDB0256351 (Perphenazine enanthate)

Structure for HMDB0256351 (Perphenazine enanthate)

3D Structure for HMDB0256351 (Perphenazine enanthate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized