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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:06:17 UTC

Update Date

2021-09-26 23:12:21 UTC

HMDB ID

HMDB0256582

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pipethiadene

Description

Pipethiadene belongs to the class of organic compounds known as benzothiepins. These are organic compounds containing a benzene fused to a thiepine ring (a seven-membered ring with six carbon atoms and one sulfur atom). Based on a literature review a small amount of articles have been published on Pipethiadene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pipethiadene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pipethiadene 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

HMDB0256582
     RDKit          3D
Pipethiadene
 40 43  0  0  0  0  0  0  0  0999 V2000
   -4.2915    0.3366    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.5366    0.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    0.2139   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    0.2685   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -0.2117   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    0.0568   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.5801    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -1.9575    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.7557    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345   -2.2243    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.8773    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.0041    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.4109    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.2968    0.0377 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.9561   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    2.8496   -2.8025 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    2.0621   -3.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    1.1127   -2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.0520   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.9859    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -0.0127    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.1888    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    1.1442    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -0.5950    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.8585   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -0.8302   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    1.2958   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -0.3582   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -2.3414   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -3.8341    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -2.9023    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -0.4358    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.9155    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    1.4042    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    2.2641   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.4157   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.8157    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.2214    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.8176    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -0.5135    2.1995 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  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
 19  6  1  0
 12  7  1  0
 19 15  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
M  END

  Mrv1652309112119062D          

 21 24  0  0  0  0            999 V2000
    3.7600    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    2.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -1.4535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -0.8675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256582

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC(CC1)=C1C2=C(SC=C2)SCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NS2/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18/h2-5,8,11H,6-7,9-10,12H2,1H3

> <INCHI_KEY>
VZWWTHTUQTYAGH-UHFFFAOYSA-N

> <FORMULA>
C18H19NS2

> <MOLECULAR_WEIGHT>
313.48

> <EXACT_MASS>
313.095891964

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.965121431305036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{6,8-dithiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}-1-methylpiperidine

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.238350827666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.883214555038949

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
103.4058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{6,8-dithiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}-1-methylpiperidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256582
     RDKit          3D
Pipethiadene
 40 43  0  0  0  0  0  0  0  0999 V2000
   -4.2915    0.3366    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.5366    0.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    0.2139   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    0.2685   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -0.2117   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    0.0568   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.5801    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -1.9575    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.7557    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345   -2.2243    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.8773    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.0041    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.4109    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.2968    0.0377 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.9561   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    2.8496   -2.8025 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    2.0621   -3.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    1.1127   -2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.0520   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.9859    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -0.0127    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.1888    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    1.1442    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -0.5950    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.8585   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -0.8302   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    1.2958   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -0.3582   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -2.3414   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -3.8341    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -2.9023    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -0.4358    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.9155    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    1.4042    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    2.2641   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.4157   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.8157    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.2214    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.8176    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -0.5135    2.1995 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  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
 19  6  1  0
 12  7  1  0
 19 15  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  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       7.019   6.811   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.036   5.271   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.378   4.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.395   2.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.070   2.191   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.087   0.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.482  -0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.842  -1.499   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       7.895  -2.713   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       6.355  -2.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.382  -1.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.915  -2.008   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.775  -0.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.101   0.532   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.567   1.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.708  -0.032   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      10.377  -1.619   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      10.966  -0.197   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.795   0.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.728   2.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.711   4.486   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11    6                                                  
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    7                                                       
CONECT   20    5   21                                                       
CONECT   21   20    2                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0256582
HETATM    1  C1  UNL     1      -4.291   0.337   1.098  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.000   0.537   0.469  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.994   0.214  -0.901  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.615   0.268  -1.546  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.536  -0.212  -0.641  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.733   0.057  -0.677  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.602  -0.580   0.349  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.385  -1.958   0.273  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.110  -2.756   1.108  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.034  -2.224   2.006  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.212  -0.877   2.046  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.503  -0.004   1.221  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.850   1.411   1.501  1.00  0.00           C  
HETATM   14  S1  UNL     1       3.249   2.297   0.038  1.00  0.00           S  
HETATM   15  C13 UNL     1       2.230   1.956  -1.360  1.00  0.00           C  
HETATM   16  S2  UNL     1       2.415   2.850  -2.803  1.00  0.00           S  
HETATM   17  C14 UNL     1       1.255   2.062  -3.770  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.749   1.113  -2.929  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.246   1.052  -1.678  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.068  -0.986   0.540  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.000  -0.013   1.277  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.186   0.189   2.205  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.011   1.144   0.873  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.720  -0.595   0.633  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.714   0.859  -1.434  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.410  -0.830  -1.006  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.453   1.296  -1.864  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.762  -0.358  -2.448  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.643  -2.341  -0.449  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.973  -3.834   1.085  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.596  -2.902   2.658  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.925  -0.436   2.735  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.010   1.916   2.058  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.720   1.404   2.211  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.974   2.264  -4.820  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.014   0.416  -3.346  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.669  -1.816   0.169  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.316  -1.221   1.297  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.315   0.818   1.621  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.339  -0.514   2.199  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   21
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6    6   20
CONECT    6    7   19
CONECT    7    8    8   12
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13
CONECT   13   14   33   34
CONECT   14   15
CONECT   15   16   19   19
CONECT   16   17
CONECT   17   18   18   35
CONECT   18   19   36
CONECT   20   21   37   38
CONECT   21   39   40
END

HMDB0256582
     RDKit          3D
Pipethiadene
 40 43  0  0  0  0  0  0  0  0999 V2000
   -4.2915    0.3366    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.5366    0.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    0.2139   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    0.2685   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -0.2117   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    0.0568   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.5801    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -1.9575    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.7557    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345   -2.2243    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.8773    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.0041    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.4109    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.2968    0.0377 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.9561   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    2.8496   -2.8025 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    2.0621   -3.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    1.1127   -2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.0520   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.9859    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -0.0127    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.1888    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    1.1442    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -0.5950    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.8585   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -0.8302   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    1.2958   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -0.3582   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -2.3414   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -3.8341    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -2.9023    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -0.4358    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.9155    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    1.4042    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    2.2641   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.4157   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.8157    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.2214    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.8176    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -0.5135    2.1995 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  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
 19  6  1  0
 12  7  1  0
 19 15  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-4-thieno(2,3-c)(2)-benzothiepin-4(9H)-ylidene piperidine	HMDB
Pipethiaden	HMDB

Chemical Formula

C₁₈H₁₉NS₂

Average Molecular Weight

313.48

Monoisotopic Molecular Weight

313.095891964

IUPAC Name

4-{6,8-dithiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}-1-methylpiperidine

Traditional Name

4-{6,8-dithiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}-1-methylpiperidine

CAS Registry Number

Not Available

SMILES

CN1CCC(CC1)=C1C2=C(SC=C2)SCC2=CC=CC=C12

InChI Identifier

InChI=1S/C18H19NS2/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18/h2-5,8,11H,6-7,9-10,12H2,1H3

InChI Key

VZWWTHTUQTYAGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiepins. These are organic compounds containing a benzene fused to a thiepine ring (a seven-membered ring with six carbon atoms and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiepins

Sub Class

Not Available

Direct Parent

Benzothiepins

Alternative Parents

Substituents

Benzothiepin
Aryl thioether
Alkylarylthioether
Piperidine
Benzenoid
Thiophene
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Thioether
Azacycle
Hydrocarbon derivative
Amine
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.74	ALOGPS
logP	4.24	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	7.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	103.41 m³·mol⁻¹	ChemAxon
Polarizability	34.97 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]-	200.514	30932474
DeepCCS	[M+Na]+	176.079	30932474
AllCCS	[M+H]+	172.1	32859911
AllCCS	[M+H-H2O]+	168.8	32859911
AllCCS	[M+NH4]+	175.1	32859911
AllCCS	[M+Na]+	176.0	32859911
AllCCS	[M-H]-	175.9	32859911
AllCCS	[M+Na-2H]-	175.2	32859911
AllCCS	[M+HCOO]-	174.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipethiadene	CN1CCC(CC1)=C1C2=C(SC=C2)SCC2=CC=CC=C12	3968.8	Standard polar	33892256
Pipethiadene	CN1CCC(CC1)=C1C2=C(SC=C2)SCC2=CC=CC=C12	2516.9	Standard non polar	33892256
Pipethiadene	CN1CCC(CC1)=C1C2=C(SC=C2)SCC2=CC=CC=C12	2607.5	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 - Pipethiadene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-2091000000-4c27681e5c6c0d28c1ca	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipethiadene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

170786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197209

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 Pipethiadene (HMDB0256582)

MOL for HMDB0256582 (Pipethiadene)

3D MOL for HMDB0256582 (Pipethiadene)

3D SDF for HMDB0256582 (Pipethiadene)

3D-SDF for HMDB0256582 (Pipethiadene)

PDB for HMDB0256582 (Pipethiadene)

3D PDB for HMDB0256582 (Pipethiadene)

SMILES for HMDB0256582 (Pipethiadene)

INCHI for HMDB0256582 (Pipethiadene)

Structure for HMDB0256582 (Pipethiadene)

3D Structure for HMDB0256582 (Pipethiadene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra