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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:25:11 UTC

Update Date

2021-09-26 23:01:52 UTC

HMDB ID

HMDB0250416

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-

Description

4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Based on a literature review very few articles have been published on 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-piperidinol, 1-(3-phenothiazin-10-ylpropyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- 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

HMDB0250416
     RDKit          3D
4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-
 48 51  0  0  0  0  0  0  0  0999 V2000
    6.0761    0.9557    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    0.5746    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -0.7574   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.0039   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.1484    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.2711   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.5922   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.6560   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.6514   -0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.8522    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -2.0107    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -2.2498    2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -1.3579    3.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.2161    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.0149    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    1.5290    0.7300 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    1.5365   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    2.6104   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    2.7288   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    1.6964   -3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3881    0.4903   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.2321    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    1.5783   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2659    1.5516    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    2.5992    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.4921   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112109252D          

 24 27  0  0  0  0            999 V2000
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250416

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCN(CCCN2C3=CC=CC=C3SC3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS/c23-16-10-14-21(15-11-16)12-5-13-22-17-6-1-3-8-19(17)24-20-9-4-2-7-18(20)22/h1-4,6-9,16,23H,5,10-15H2

> <INCHI_KEY>
DVOZVMGNANFGKF-UHFFFAOYSA-N

> <FORMULA>
C20H24N2OS

> <MOLECULAR_WEIGHT>
340.49

> <EXACT_MASS>
340.160934575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.198663567273414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(10H-phenothiazin-10-yl)propyl]piperidin-4-ol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.2490151586666665

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.179289013263663

> <JCHEM_PKA_STRONGEST_BASIC>
8.444607382483968

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
102.67580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(phenothiazin-10-yl)propyl]piperidin-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250416
     RDKit          3D
4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-
 48 51  0  0  0  0  0  0  0  0999 V2000
    6.0761    0.9557    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    0.5746    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -0.7574   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.0039   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.1484    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.2711   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.5922   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.6560   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.6514   -0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.8522    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -2.0107    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -2.2498    2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -1.3579    3.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.2161    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.0149    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    1.5290    0.7300 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    1.5365   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    2.6104   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    2.7288   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    1.6964   -3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.6235   -2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.4903   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.2321    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    1.5783   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.9046   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1335    2.5992    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.4921   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   11                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0250416
HETATM    1  O1  UNL     1       6.076   0.956   0.299  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.751   0.575   0.563  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.498  -0.757  -0.107  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.093  -1.004  -0.501  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.121  -0.148   0.102  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.813  -0.271  -0.472  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.140  -1.592  -0.199  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.235  -1.656  -0.836  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.149  -0.651  -0.368  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.724  -0.852   0.919  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.452  -2.011   1.653  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.000  -2.250   2.897  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.854  -1.358   3.496  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.128  -0.216   2.781  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.581   0.015   1.547  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.033   1.529   0.730  1.00  0.00           S  
HETATM   17  C13 UNL     1      -3.209   1.537  -0.834  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.414   2.610  -1.646  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.810   2.729  -2.895  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.985   1.696  -3.277  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.794   0.624  -2.439  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.388   0.490  -1.193  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.442   1.232   0.197  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.866   1.578  -0.122  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.252   0.905  -0.690  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.598   0.541   1.644  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.200  -0.826  -0.985  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.902  -1.536   0.606  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.011  -0.882  -1.600  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.846  -2.061  -0.192  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.891  -0.159  -1.571  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.187   0.553  -0.086  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.179  -1.753   0.868  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.701  -2.446  -0.674  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.624  -2.698  -0.627  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.044  -1.657  -1.920  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.801  -2.770   1.248  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.771  -3.156   3.441  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.296  -1.526   4.473  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.812   0.503   3.254  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.067   3.425  -1.342  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.979   3.584  -3.531  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.507   1.772  -4.242  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.136  -0.126  -2.814  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.787   1.867  -0.417  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.266   1.552   1.267  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.133   2.599   0.223  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.039   1.492  -1.217  1.00  0.00           H  
CONECT    1    2   25
CONECT    2    3   24   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   23
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   22
CONECT   10   11   11   15
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   23   24   45   46
CONECT   24   47   48
END

HMDB0250416
     RDKit          3D
4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-
 48 51  0  0  0  0  0  0  0  0999 V2000
    6.0761    0.9557    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    0.5746    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -0.7574   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.0039   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.1484    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.2711   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.5922   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.6560   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.6514   -0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.8522    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -2.0107    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -2.2498    2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -1.3579    3.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.2161    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.0149    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    1.5290    0.7300 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    1.5365   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    2.6104   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    2.7288   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    1.6964   -3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.6235   -2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.4903   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.2321    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    1.5783   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.9046   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.5407    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -0.8261   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -1.5363    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -0.8824   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -2.0607   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -0.1586   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    0.5533   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -1.7534    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -2.4464   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.6976   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -1.6570   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -2.7697    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -3.1559    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -1.5257    4.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.5029    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    3.4252   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    3.5835   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    1.7717   -4.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -0.1258   -2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.8669   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    1.5516    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    2.5992    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.4921   -1.2174 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 24  2  1  0
 22  9  1  0
 15 10  1  0
 22 17  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂OS

Average Molecular Weight

340.49

Monoisotopic Molecular Weight

340.160934575

IUPAC Name

1-[3-(10H-phenothiazin-10-yl)propyl]piperidin-4-ol

Traditional Name

1-[3-(phenothiazin-10-yl)propyl]piperidin-4-ol

CAS Registry Number

Not Available

SMILES

OC1CCN(CCCN2C3=CC=CC=C3SC3=CC=CC=C23)CC1

InChI Identifier

InChI=1S/C20H24N2OS/c23-16-10-14-21(15-11-16)12-5-13-22-17-6-1-3-8-19(17)24-20-9-4-2-7-18(20)22/h1-4,6-9,16,23H,5,10-15H2

InChI Key

DVOZVMGNANFGKF-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
Para-thiazine
Piperidine
Benzenoid
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Azacycle
Thioether
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
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 (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	4.37	ALOGPS
logP	3.25	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	15.18	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.68 m³·mol⁻¹	ChemAxon
Polarizability	38.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	208.909	30932474
DeepCCS	[M+Na]+	184.474	30932474
AllCCS	[M+H]+	181.9	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.5	32859911
AllCCS	[M+Na]+	185.2	32859911
AllCCS	[M-H]-	181.1	32859911
AllCCS	[M+Na-2H]-	180.9	32859911
AllCCS	[M+HCOO]-	180.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-	OC1CCN(CCCN2C3=CC=CC=C3SC3=CC=CC=C23)CC1	4052.2	Standard polar	33892256
4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-	OC1CCN(CCCN2C3=CC=CC=C3SC3=CC=CC=C23)CC1	3034.0	Standard non polar	33892256
4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-	OC1CCN(CCCN2C3=CC=CC=C3SC3=CC=CC=C23)CC1	2974.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9540000000-9035448fc1bdac312f34	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- 10V, Positive-QTOF	splash10-0006-0009000000-0e4a03265785e2302ee0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- 20V, Positive-QTOF	splash10-006x-0907000000-46ef048d277ac9185867	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- 40V, Positive-QTOF	splash10-0077-2950000000-236e1e74a6f2491c8551	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- 10V, Negative-QTOF	splash10-000i-0009000000-301993047e54373ba45d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- 20V, Negative-QTOF	splash10-000i-0129000000-d1068496c65785dfae3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- 40V, Negative-QTOF	splash10-0002-0933000000-9bb0e103682056595a77	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

177686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

205101

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 4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)- (HMDB0250416)

MOL for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

3D MOL for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

3D SDF for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

3D-SDF for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

PDB for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

3D PDB for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

SMILES for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

INCHI for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

Structure for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

3D Structure for HMDB0250416 (4-Piperidinol, 1-(3-phenothiazin-10-ylpropyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra