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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:17:18 UTC

Update Date

2021-09-26 23:04:57 UTC

HMDB ID

HMDB0252400

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluphenazine decanoate

Description

fluphenazine decanoate, also known as prolixin decanoate or dapotum D, 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. fluphenazine decanoate is a drug. Based on a literature review a significant number of articles have been published on fluphenazine decanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluphenazine decanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluphenazine decanoate 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


  Mrv0541 08221314182D          

 41 44  0  0  0  0            999 V2000
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 30  1  0  0  0  0
M  END

HMDB0252400
     RDKit          3D
Fluphenazine decanoate
 85 88  0  0  0  0  0  0  0  0999 V2000
   11.5168   -1.0350   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3197    0.3715   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9237    0.1253    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 84  1  0
 41 85  1  0
M  END


  Mrv0541 08221314182D          

 41 44  0  0  0  0            999 V2000
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0252400

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3

> <INCHI_KEY>
VIQCGTZFEYDQMR-UHFFFAOYSA-N

> <FORMULA>
C32H44F3N3O2S

> <MOLECULAR_WEIGHT>
591.771

> <EXACT_MASS>
591.310632972

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
66.10825009579675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
8.219463526999998

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.879727565382051

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
163.25299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluphenazine depot

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252400
     RDKit          3D
Fluphenazine decanoate
 85 88  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 22-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+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                                                       
CONECT    8    7   14                                                       
CONECT    9   10   12                                                       
CONECT   10    9   13                                                       
CONECT   11   17   18                                                       
CONECT   12    9   27                                                       
CONECT   13   10   29                                                       
CONECT   14    8   31                                                       
CONECT   15   16   26                                                       
CONECT   16   15   30                                                       
CONECT   17   11   36                                                       
CONECT   18   11   38                                                       
CONECT   19   21   36                                                       
CONECT   20   22   36                                                       
CONECT   21   19   37                                                       
CONECT   22   20   37                                                       
CONECT   23   24   37                                                       
CONECT   24   23   40                                                       
CONECT   25   26   28                                                       
CONECT   26   15   25   32                                                  
CONECT   27   12   29   38                                                  
CONECT   28   25   30   38                                                  
CONECT   29   13   27   41                                                  
CONECT   30   16   28   41                                                  
CONECT   31   14   39   40                                                  
CONECT   32   26   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   17   19   20                                                  
CONECT   37   21   22   23                                                  
CONECT   38   18   27   28                                                  
CONECT   39   31                                                            
CONECT   40   24   31                                                       
CONECT   41   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0252400
HETATM    1  C1  UNL     1      11.517  -1.035  -0.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.320   0.372  -0.121  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.358   0.594   0.984  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.924   0.125   0.641  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.433   0.825  -0.549  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.124   0.477  -1.092  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.940   0.627  -0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.764  -0.307   0.891  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.472   0.134   1.610  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.369   0.046   0.643  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.837  -1.069   0.447  1.00  0.00           O  
HETATM   12  O2  UNL     1       2.950   1.143  -0.000  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.934   1.319  -0.911  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.596   1.075  -0.268  1.00  0.00           C  
HETATM   15  N1  UNL     1       0.404  -0.257   0.193  1.00  0.00           N  
HETATM   16  C13 UNL     1      -0.609  -0.344   1.189  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.934   0.192   0.628  1.00  0.00           C  
HETATM   18  N2  UNL     1      -2.268  -0.324  -0.595  1.00  0.00           N  
HETATM   19  C15 UNL     1      -3.345   0.006  -1.393  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.737  -0.372  -1.012  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.285   0.271   0.189  1.00  0.00           C  
HETATM   22  N3  UNL     1      -6.620  -0.245   0.587  1.00  0.00           N  
HETATM   23  C18 UNL     1      -6.607  -1.467   1.307  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.374  -2.097   1.492  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.249  -3.321   2.159  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.384  -3.921   2.647  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.614  -3.318   2.477  1.00  0.00           C  
HETATM   28  C23 UNL     1      -7.677  -2.124   1.818  1.00  0.00           C  
HETATM   29  S1  UNL     1      -9.294  -1.377   1.655  1.00  0.00           S  
HETATM   30  C24 UNL     1      -9.058   0.071   0.678  1.00  0.00           C  
HETATM   31  C25 UNL     1     -10.155   0.773   0.314  1.00  0.00           C  
HETATM   32  C26 UNL     1     -10.089   1.932  -0.463  1.00  0.00           C  
HETATM   33  C27 UNL     1      -8.843   2.352  -0.861  1.00  0.00           C  
HETATM   34  C28 UNL     1      -8.735   3.571  -1.707  1.00  0.00           C  
HETATM   35  F1  UNL     1      -8.977   4.675  -0.912  1.00  0.00           F  
HETATM   36  F2  UNL     1      -7.564   3.662  -2.394  1.00  0.00           F  
HETATM   37  F3  UNL     1      -9.793   3.588  -2.646  1.00  0.00           F  
HETATM   38  C29 UNL     1      -7.725   1.635  -0.489  1.00  0.00           C  
HETATM   39  C30 UNL     1      -7.803   0.465   0.298  1.00  0.00           C  
HETATM   40  C31 UNL     1      -1.405  -1.364  -1.112  1.00  0.00           C  
HETATM   41  C32 UNL     1       0.044  -1.143  -0.933  1.00  0.00           C  
HETATM   42  H1  UNL     1      12.169  -1.566   0.166  1.00  0.00           H  
HETATM   43  H2  UNL     1      10.611  -1.645  -0.666  1.00  0.00           H  
HETATM   44  H3  UNL     1      11.967  -1.022  -1.590  1.00  0.00           H  
HETATM   45  H4  UNL     1      12.323   0.721   0.267  1.00  0.00           H  
HETATM   46  H5  UNL     1      11.128   1.061  -0.977  1.00  0.00           H  
HETATM   47  H6  UNL     1      10.299   1.677   1.177  1.00  0.00           H  
HETATM   48  H7  UNL     1      10.636   0.028   1.877  1.00  0.00           H  
HETATM   49  H8  UNL     1       8.849  -0.944   0.607  1.00  0.00           H  
HETATM   50  H9  UNL     1       8.374   0.498   1.574  1.00  0.00           H  
HETATM   51  H10 UNL     1       8.512   1.950  -0.326  1.00  0.00           H  
HETATM   52  H11 UNL     1       9.165   0.720  -1.420  1.00  0.00           H  
HETATM   53  H12 UNL     1       7.130  -0.620  -1.465  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.949   1.012  -2.094  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.858   1.704   0.164  1.00  0.00           H  
HETATM   56  H15 UNL     1       5.001   0.576  -0.875  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.568  -1.327   0.419  1.00  0.00           H  
HETATM   58  H17 UNL     1       6.529  -0.377   1.632  1.00  0.00           H  
HETATM   59  H18 UNL     1       4.288  -0.493   2.486  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.678   1.186   1.959  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.088   0.539  -1.721  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.965   2.316  -1.400  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.242   1.393  -0.952  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.531   1.761   0.615  1.00  0.00           H  
HETATM   65  H24 UNL     1      -0.757  -1.379   1.504  1.00  0.00           H  
HETATM   66  H25 UNL     1      -0.359   0.298   2.052  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.658  -0.159   1.429  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.903   1.314   0.731  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.376   1.144  -1.595  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.163  -0.386  -2.437  1.00  0.00           H  
HETATM   71  H30 UNL     1      -4.870  -1.482  -1.094  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.379  -0.022  -1.905  1.00  0.00           H  
HETATM   73  H32 UNL     1      -5.309   1.374   0.020  1.00  0.00           H  
HETATM   74  H33 UNL     1      -4.698   0.189   1.121  1.00  0.00           H  
HETATM   75  H34 UNL     1      -4.436  -1.709   1.147  1.00  0.00           H  
HETATM   76  H35 UNL     1      -4.290  -3.813   2.303  1.00  0.00           H  
HETATM   77  H36 UNL     1      -6.328  -4.863   3.178  1.00  0.00           H  
HETATM   78  H37 UNL     1      -8.518  -3.805   2.872  1.00  0.00           H  
HETATM   79  H38 UNL     1     -11.134   0.446   0.639  1.00  0.00           H  
HETATM   80  H39 UNL     1     -10.992   2.479  -0.753  1.00  0.00           H  
HETATM   81  H40 UNL     1      -6.806   1.997  -0.837  1.00  0.00           H  
HETATM   82  H41 UNL     1      -1.618  -1.393  -2.214  1.00  0.00           H  
HETATM   83  H42 UNL     1      -1.757  -2.322  -0.686  1.00  0.00           H  
HETATM   84  H43 UNL     1       0.521  -2.117  -0.677  1.00  0.00           H  
HETATM   85  H44 UNL     1       0.614  -0.783  -1.808  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   41
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   40
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   39
CONECT   23   24   24   28
CONECT   24   25   75
CONECT   25   26   26   76
CONECT   26   27   77
CONECT   27   28   28   78
CONECT   28   29
CONECT   29   30
CONECT   30   31   31   39
CONECT   31   32   79
CONECT   32   33   33   80
CONECT   33   34   38
CONECT   34   35   36   37
CONECT   38   39   39   81
CONECT   40   41   82   83
CONECT   41   84   85
END

HMDB0252400
     RDKit          3D
Fluphenazine decanoate
 85 88  0  0  0  0  0  0  0  0999 V2000
   11.5168   -1.0350   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3197    0.3715   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    0.5937    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    0.1253    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329    0.8254   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    0.4768   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    0.6274   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641   -0.3066    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.1339    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    0.0458    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -1.0693    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.1427   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    1.3186   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    1.0747   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -0.2575    0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -0.3443    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.1917    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   -0.3239   -0.5949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.0064   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -0.3718   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848    0.2705    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6197   -0.2445    0.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -1.4672    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -2.0970    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485   -3.3205    2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -3.9210    2.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6135   -3.3178    2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774   -2.1237    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2941   -1.3772    1.6553 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0580    0.0706    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1552    0.7731    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0894    1.9323   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8430    2.3522   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7355    3.5709   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9774    4.6754   -0.9120 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5638    3.6617   -2.3944 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927    3.5883   -2.6461 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7252    1.6351   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8026    0.4655    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -1.3635   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -1.1427   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1692   -1.5660    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107   -1.6452   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674   -1.0222   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3229    0.7212    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280    1.0610   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2992    1.6765    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6355    0.0277    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488   -0.9438    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3739    0.4980    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116    1.9501   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649    0.7198   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299   -0.6197   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    1.0121   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    1.7041    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.5761   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -1.3274    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -0.3769    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.4935    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.1860    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.5386   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    2.3156   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.3933   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    1.7608    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -1.3793    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.2982    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -0.1590    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    1.3139    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.1445   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -0.3863   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -1.4817   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789   -0.0220   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089    1.3736    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.1895    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -1.7093    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897   -3.8126    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3284   -4.8634    3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5182   -3.8046    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1343    0.4456    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9923    2.4794   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057    1.9970   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -1.3933   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.3219   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -2.1175   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -0.7831   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 41 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Anatensol decanoate	ChEBI
Dapotum D	ChEBI
Dapotum depot	ChEBI
Flufenazine decanoate	ChEBI
Fluorophenazine decanoate	ChEBI
Fluphenaline decanoate	ChEBI
Fluphenazine depot	ChEBI
Fluphenazine O-decanoate	ChEBI
Lyogen	ChEBI
Mirenil	ChEBI
Modecate	ChEBI
Moditen depot	ChEBI
Prolixin decanoate	ChEBI
Anatensol decanoic acid	Generator
Flufenazine decanoic acid	Generator
Fluorophenazine decanoic acid	Generator
Fluphenaline decanoic acid	Generator
Fluphenazine O-decanoic acid	Generator
Modecic acid	Generator
Prolixin decanoic acid	Generator
Fluphenazine decanoic acid	Generator
Ftorphenazine decanoate	MeSH
Liogen	MeSH
Moditen-depot	MeSH

Chemical Formula

C₃₂H₄₄F₃N₃O₂S

Average Molecular Weight

591.771

Monoisotopic Molecular Weight

591.310632972

IUPAC Name

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

Traditional Name

fluphenazine depot

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

InChI Identifier

InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3

InChI Key

VIQCGTZFEYDQMR-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
1,4-diazinane
Piperazine
Benzenoid
Fatty acyl
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Thioether
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organopnictogen compound
Organofluoride
Organohalogen compound
Organonitrogen compound
Organic nitrogen compound
Alkyl fluoride
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Amine
Hydrocarbon derivative
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	7.25	ALOGPS
logP	8.22	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	7.88	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	17	ChemAxon
Refractivity	163.25 m³·mol⁻¹	ChemAxon
Polarizability	66.11 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]+	237.497	30932474
DeepCCS	[M-H]-	235.102	30932474
DeepCCS	[M-2H]-	267.985	30932474
DeepCCS	[M+Na]+	244.081	30932474
AllCCS	[M+H]+	234.6	32859911
AllCCS	[M+H-H2O]+	233.7	32859911
AllCCS	[M+NH4]+	235.3	32859911
AllCCS	[M+Na]+	235.5	32859911
AllCCS	[M-H]-	218.1	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	224.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluphenazine decanoate	CCCCCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	4802.7	Standard polar	33892256
Fluphenazine decanoate	CCCCCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	3843.7	Standard non polar	33892256
Fluphenazine decanoate	CCCCCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	3872.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine decanoate 10V, Positive-QTOF	splash10-0006-0000090000-f0a520fc2905f339752a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine decanoate 20V, Positive-QTOF	splash10-00dl-0000490000-db1c59b7d6bbffec9469	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine decanoate 40V, Positive-QTOF	splash10-0kmi-5931510000-fd18f5260ac9f0690091	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine decanoate 10V, Negative-QTOF	splash10-0006-0000090000-276235bfeea0231e2f4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine decanoate 20V, Negative-QTOF	splash10-0006-1200490000-07c354e36d193c716c01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine decanoate 40V, Negative-QTOF	splash10-014l-5952100000-04c34a562a5188a4e18d	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

DBSALT000776

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3271

KEGG Compound ID

C07956

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluphenazine

METLIN ID

Not Available

PubChem Compound

3388

PDB ID

Not Available

ChEBI ID

5124

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 Fluphenazine decanoate (HMDB0252400)

MOL for HMDB0252400 (Fluphenazine decanoate)

3D MOL for HMDB0252400 (Fluphenazine decanoate)

3D SDF for HMDB0252400 (Fluphenazine decanoate)

3D-SDF for HMDB0252400 (Fluphenazine decanoate)

PDB for HMDB0252400 (Fluphenazine decanoate)

3D PDB for HMDB0252400 (Fluphenazine decanoate)

SMILES for HMDB0252400 (Fluphenazine decanoate)

INCHI for HMDB0252400 (Fluphenazine decanoate)

Structure for HMDB0252400 (Fluphenazine decanoate)

3D Structure for HMDB0252400 (Fluphenazine decanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra