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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:17:21 UTC

Update Date

2021-09-26 23:04:57 UTC

HMDB ID

HMDB0252401

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluphenazine enanthate

Description

2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethyl heptanoate, also known as prolixin enanthate, 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-(trifluoromethyl)-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-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethyl heptanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluphenazine enanthate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluphenazine 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

  Mrv0541 08221314182D          

 38 41  0  0  0  0            999 V2000
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6993   -9.7895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -8.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  2  0  0  0  0
 24  9  2  0  0  0  0
 25 22  1  0  0  0  0
 26 10  2  0  0  0  0
 26 24  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  2  0  0  0  0
 28 11  1  0  0  0  0
 29 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
 33 14  1  0  0  0  0
 33 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 15  1  0  0  0  0
 35 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 28  2  0  0  0  0
 37 21  1  0  0  0  0
 37 28  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
M  END

HMDB0252401
     RDKit          3D
Fluphenazine enanthate
 76 79  0  0  0  0  0  0  0  0999 V2000
   -9.8529    2.2838   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7205    1.5887    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5216    0.1106    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2164   -0.4069    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0052   -0.0410    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7661   -0.7207    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.4014   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.2305   -1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7753    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.5367   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -1.0840    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.0008    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.3410    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.2281    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -0.2352    0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.8680    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    1.2055    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    0.1932    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3571    0.0285   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    0.8113   -2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299    2.0674   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963    2.4794   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    3.8237    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683    3.9912    0.3177 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832    3.9775    1.3134 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9116    4.8191   -0.7810 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    1.6588    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    0.4034   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.4091   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.0054   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5359    2.9360   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8254   -0.2753   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3199   -1.5369    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0392   -0.3140   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7248   -0.3826    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0247   -1.0921   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2117    1.7917    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.4152    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    2.2222    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    0.7175    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.5659    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -2.0143    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -4.2048    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -5.2437   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -4.0513   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3696    2.6474   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  1 39  1  0
  1 40  1  0
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  2 42  1  0
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  3 44  1  0
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  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
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 24 69  1  0
 28 70  1  0
 29 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
M  END

  Mrv0541 08221314182D          

 38 41  0  0  0  0            999 V2000
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    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
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  2  0  0  0  0
 24  9  2  0  0  0  0
 25 22  1  0  0  0  0
 26 10  2  0  0  0  0
 26 24  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  2  0  0  0  0
 28 11  1  0  0  0  0
 29 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
 33 14  1  0  0  0  0
 33 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 15  1  0  0  0  0
 35 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 28  2  0  0  0  0
 37 21  1  0  0  0  0
 37 28  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252401

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

> <INCHI_KEY>
LRWSFOSWNAQHHW-UHFFFAOYSA-N

> <FORMULA>
C29H38F3N3O2S

> <MOLECULAR_WEIGHT>
549.691

> <EXACT_MASS>
549.26368278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.853129054347605

> <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 heptanoate

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.885757531999997

> <ALOGPS_LOGS>
-5.86

> <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>
149.44999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluphenazine enanthate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252401
     RDKit          3D
Fluphenazine enanthate
 76 79  0  0  0  0  0  0  0  0999 V2000
   -9.8529    2.2838   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7205    1.5887    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5216    0.1106    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2164   -0.4069    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0052   -0.0410    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7661   -0.7207    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.4014   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.2305   -1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7753    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.5367   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -1.0840    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.0008    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.3410    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.2281    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -0.2352    0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.8680    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    1.2055    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    0.1932    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2840   -1.6841   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -2.4009    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -3.6537    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -4.2706   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -3.5765   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -2.3252   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   -1.5317   -2.2675 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    0.0285   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    0.8113   -2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299    2.0674   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963    2.4794   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    3.8237    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683    3.9912    0.3177 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832    3.9775    1.3134 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9116    4.8191   -0.7810 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    1.6588    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    0.4034   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.4091   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.0054   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5359    2.9360   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4655    1.5478   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1219    2.9490   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7932    1.7877    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    2.0013    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3620   -0.2732    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8254   -0.2753   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0950   -0.1389    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3199   -1.5369    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8355    1.0656    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392   -0.3140   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0093   -1.8093    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7248   -0.3826    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.5317   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -1.0921   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.6915    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -2.1806    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -2.2526    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.4216    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.5927    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.7275    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    0.9183   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    1.7917    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.4152    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    2.2222    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    0.7175    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.5659    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -2.0143    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -4.2048    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -5.2437   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -4.0513   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665    0.4678   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3696    2.6474   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    2.0421    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.1512   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -1.4988   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.1016   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    0.9763    0.1466 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
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 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
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  1  0
 35 36  2  0
 15 37  1  0
 37 38  1  0
 38 12  1  0
 36 19  1  0
 25 20  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
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 13 56  1  0
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 18 64  1  0
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 21 66  1  0
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 23 68  1  0
 24 69  1  0
 28 70  1  0
 29 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
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  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  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   11                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8   14   15                                                       
CONECT    9    6   24                                                       
CONECT   10    7   26                                                       
CONECT   11    5   28                                                       
CONECT   12   13   23                                                       
CONECT   13   12   27                                                       
CONECT   14    8   33                                                       
CONECT   15    8   35                                                       
CONECT   16   18   33                                                       
CONECT   17   19   33                                                       
CONECT   18   16   34                                                       
CONECT   19   17   34                                                       
CONECT   20   21   34                                                       
CONECT   21   20   37                                                       
CONECT   22   23   25                                                       
CONECT   23   12   22   29                                                  
CONECT   24    9   26   35                                                  
CONECT   25   22   27   35                                                  
CONECT   26   10   24   38                                                  
CONECT   27   13   25   38                                                  
CONECT   28   11   36   37                                                  
CONECT   29   23   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   14   16   17                                                  
CONECT   34   18   19   20                                                  
CONECT   35   15   24   25                                                  
CONECT   36   28                                                            
CONECT   37   21   28                                                       
CONECT   38   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0252401
HETATM    1  C1  UNL     1      -9.853   2.284  -0.671  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.721   1.589   0.323  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.522   0.111   0.385  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.216  -0.407   0.829  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.005  -0.041   0.035  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.766  -0.721   0.662  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.535  -0.401  -0.078  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.603   0.230  -1.163  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.309  -0.775   0.384  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.060  -0.537  -0.232  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.055  -1.084   0.766  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.719  -1.001   0.429  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.174  -1.341   1.499  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.225  -0.228   1.673  1.00  0.00           C  
HETATM   15  N2  UNL     1       2.074  -0.235   0.523  1.00  0.00           N  
HETATM   16  C12 UNL     1       2.903   0.868   0.291  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.016   1.205   1.189  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.079   0.193   1.452  1.00  0.00           C  
HETATM   19  N3  UNL     1       5.727  -0.381   0.305  1.00  0.00           N  
HETATM   20  C15 UNL     1       5.284  -1.684  -0.124  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.345  -2.401   0.598  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.915  -3.654   0.225  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.407  -4.271  -0.906  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.347  -3.576  -1.646  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.756  -2.325  -1.244  1.00  0.00           C  
HETATM   26  S1  UNL     1       6.973  -1.532  -2.267  1.00  0.00           S  
HETATM   27  C21 UNL     1       7.357   0.028  -1.519  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.277   0.811  -2.121  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.630   2.067  -1.612  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.996   2.479  -0.455  1.00  0.00           C  
HETATM   31  C25 UNL     1       8.317   3.824   0.087  1.00  0.00           C  
HETATM   32  F1  UNL     1       9.668   3.991   0.318  1.00  0.00           F  
HETATM   33  F2  UNL     1       7.683   3.977   1.313  1.00  0.00           F  
HETATM   34  F3  UNL     1       7.912   4.819  -0.781  1.00  0.00           F  
HETATM   35  C26 UNL     1       7.063   1.659   0.138  1.00  0.00           C  
HETATM   36  C27 UNL     1       6.703   0.403  -0.366  1.00  0.00           C  
HETATM   37  C28 UNL     1       1.254  -0.409  -0.702  1.00  0.00           C  
HETATM   38  C29 UNL     1      -0.186   0.005  -0.390  1.00  0.00           C  
HETATM   39  H1  UNL     1     -10.536   2.936  -1.294  1.00  0.00           H  
HETATM   40  H2  UNL     1      -9.465   1.548  -1.410  1.00  0.00           H  
HETATM   41  H3  UNL     1      -9.122   2.949  -0.224  1.00  0.00           H  
HETATM   42  H4  UNL     1     -11.793   1.788   0.097  1.00  0.00           H  
HETATM   43  H5  UNL     1     -10.478   2.001   1.349  1.00  0.00           H  
HETATM   44  H6  UNL     1     -11.362  -0.273   1.044  1.00  0.00           H  
HETATM   45  H7  UNL     1     -10.825  -0.275  -0.637  1.00  0.00           H  
HETATM   46  H8  UNL     1      -9.095  -0.139   1.919  1.00  0.00           H  
HETATM   47  H9  UNL     1      -9.320  -1.537   0.880  1.00  0.00           H  
HETATM   48  H10 UNL     1      -7.836   1.066   0.115  1.00  0.00           H  
HETATM   49  H11 UNL     1      -8.039  -0.314  -1.012  1.00  0.00           H  
HETATM   50  H12 UNL     1      -7.009  -1.809   0.665  1.00  0.00           H  
HETATM   51  H13 UNL     1      -6.725  -0.383   1.714  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.918   0.532  -0.415  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.025  -1.092  -1.181  1.00  0.00           H  
HETATM   54  H16 UNL     1      -2.291  -0.691   1.793  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.356  -2.181   0.868  1.00  0.00           H  
HETATM   56  H18 UNL     1       0.740  -2.253   1.215  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.364  -1.422   2.460  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.836  -0.593   2.553  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.794   0.727   1.959  1.00  0.00           H  
HETATM   60  H22 UNL     1       3.242   0.918  -0.810  1.00  0.00           H  
HETATM   61  H23 UNL     1       2.212   1.792   0.305  1.00  0.00           H  
HETATM   62  H24 UNL     1       3.566   1.415   2.234  1.00  0.00           H  
HETATM   63  H25 UNL     1       4.376   2.222   0.898  1.00  0.00           H  
HETATM   64  H26 UNL     1       5.833   0.718   2.121  1.00  0.00           H  
HETATM   65  H27 UNL     1       4.635  -0.566   2.129  1.00  0.00           H  
HETATM   66  H28 UNL     1       3.899  -2.014   1.490  1.00  0.00           H  
HETATM   67  H29 UNL     1       3.177  -4.205   0.795  1.00  0.00           H  
HETATM   68  H30 UNL     1       4.110  -5.244  -1.245  1.00  0.00           H  
HETATM   69  H31 UNL     1       5.751  -4.051  -2.551  1.00  0.00           H  
HETATM   70  H32 UNL     1       8.766   0.468  -3.026  1.00  0.00           H  
HETATM   71  H33 UNL     1       9.370   2.647  -2.130  1.00  0.00           H  
HETATM   72  H34 UNL     1       6.620   2.042   1.035  1.00  0.00           H  
HETATM   73  H35 UNL     1       1.646   0.151  -1.550  1.00  0.00           H  
HETATM   74  H36 UNL     1       1.239  -1.499  -0.893  1.00  0.00           H  
HETATM   75  H37 UNL     1      -0.690   0.102  -1.366  1.00  0.00           H  
HETATM   76  H38 UNL     1      -0.099   0.976   0.147  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   38
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   37
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   36
CONECT   20   21   21   25
CONECT   21   22   66
CONECT   22   23   23   67
CONECT   23   24   68
CONECT   24   25   25   69
CONECT   25   26
CONECT   26   27
CONECT   27   28   28   36
CONECT   28   29   70
CONECT   29   30   30   71
CONECT   30   31   35
CONECT   31   32   33   34
CONECT   35   36   36   72
CONECT   37   38   73   74
CONECT   38   75   76
END

HMDB0252401
     RDKit          3D
Fluphenazine enanthate
 76 79  0  0  0  0  0  0  0  0999 V2000
   -9.8529    2.2838   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7205    1.5887    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5216    0.1106    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2164   -0.4069    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0052   -0.0410    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7661   -0.7207    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.4014   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.2305   -1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7753    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.5367   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -1.0840    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.0008    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.3410    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.2281    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -0.2352    0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.8680    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    1.2055    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    0.1932    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270   -0.3808    0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -1.6841   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -2.4009    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -3.6537    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -4.2706   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -3.5765   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -2.3252   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   -1.5317   -2.2675 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    0.0285   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    0.8113   -2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299    2.0674   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963    2.4794   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    3.8237    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683    3.9912    0.3177 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832    3.9775    1.3134 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9116    4.8191   -0.7810 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    1.6588    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    0.4034   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.4091   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.0054   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5359    2.9360   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4655    1.5478   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1219    2.9490   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7932    1.7877    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    2.0013    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3620   -0.2732    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8254   -0.2753   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0950   -0.1389    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3199   -1.5369    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8355    1.0656    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392   -0.3140   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0093   -1.8093    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7248   -0.3826    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.5317   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -1.0921   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.6915    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -2.1806    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -2.2526    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.4216    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.5927    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.7275    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    0.9183   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    1.7917    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.4152    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    2.2222    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    0.7175    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.5659    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -2.0143    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -4.2048    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -5.2437   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -4.0513   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665    0.4678   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3696    2.6474   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    2.0421    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.1512   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -1.4988   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.1016   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    0.9763    0.1466 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
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  1  0
 35 36  2  0
 15 37  1  0
 37 38  1  0
 38 12  1  0
 36 19  1  0
 25 20  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 28 70  1  0
 29 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prolixin enanthate	Kegg
Prolixin enanthic acid	Generator
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethyl heptanoic acid	Generator
FLUPHENAZINE enanthic acid	Generator
Moditen enanthate	MeSH

Chemical Formula

C₂₉H₃₈F₃N₃O₂S

Average Molecular Weight

549.691

Monoisotopic Molecular Weight

549.26368278

IUPAC Name

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

Traditional Name

fluphenazine enanthate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

InChI Key

LRWSFOSWNAQHHW-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

phenothiazines (CHEBI:5125 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.4	ALOGPS
logP	6.89	ChemAxon
logS	-5.9	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	14	ChemAxon
Refractivity	149.45 m³·mol⁻¹	ChemAxon
Polarizability	59.85 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]+	227.284	30932474
DeepCCS	[M-H]-	224.889	30932474
DeepCCS	[M-2H]-	257.772	30932474
DeepCCS	[M+Na]+	233.601	30932474
AllCCS	[M+H]+	225.3	32859911
AllCCS	[M+H-H2O]+	224.1	32859911
AllCCS	[M+NH4]+	226.3	32859911
AllCCS	[M+Na]+	226.5	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	213.5	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluphenazine enanthate	CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	4598.6	Standard polar	33892256
Fluphenazine enanthate	CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	3565.6	Standard non polar	33892256
Fluphenazine enanthate	CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	3580.7	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 enanthate 10V, Positive-QTOF	splash10-0udi-0000090000-8bf41c4696234e994ea4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine enanthate 20V, Positive-QTOF	splash10-0fk9-0100960000-28ae83b217757b0f56ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine enanthate 40V, Positive-QTOF	splash10-0r6r-0932200000-1a34967928057adcab58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine enanthate 10V, Negative-QTOF	splash10-0002-0000390000-64a0575b2300cee89beb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine enanthate 20V, Negative-QTOF	splash10-002b-2900880000-89106f82c5c638320fa4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluphenazine enanthate 40V, Negative-QTOF	splash10-1003-9432200000-c983459c4e6877a9068d	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

DBSALT000777

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3272

KEGG Compound ID

C07955

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 Fluphenazine enanthate (HMDB0252401)

MOL for HMDB0252401 (Fluphenazine enanthate)

3D MOL for HMDB0252401 (Fluphenazine enanthate)

3D SDF for HMDB0252401 (Fluphenazine enanthate)

3D-SDF for HMDB0252401 (Fluphenazine enanthate)

PDB for HMDB0252401 (Fluphenazine enanthate)

3D PDB for HMDB0252401 (Fluphenazine enanthate)

SMILES for HMDB0252401 (Fluphenazine enanthate)

INCHI for HMDB0252401 (Fluphenazine enanthate)

Structure for HMDB0252401 (Fluphenazine enanthate)

3D Structure for HMDB0252401 (Fluphenazine enanthate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra