Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:34:10 UTC

Update Date

2021-09-26 22:57:19 UTC

HMDB ID

HMDB0247565

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane

Description

7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane, also known as 7-BTABN or BRB I 28, belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review a significant number of articles have been published on 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-benzyl-3-thia-7-azabicyclo[3.3.1]nonane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane 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

HMDB0247565
     RDKit          3D
7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.3599    1.4554   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    1.7122   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.8566   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.2804   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.1884   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.9509    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.7238    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.0846   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.9805    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    0.7600    0.8846 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.5987    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.5511    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.3639   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.3817    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.5237    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090    0.3265    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    2.1427    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431    2.6142   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.0815   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.2242   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -1.2291   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -2.5706   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -2.2560    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.5157   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -1.3977   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -1.5916    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    1.6642    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.5709    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.3237    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.5588   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.9430   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    0.4230    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.1196    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -1.4041    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    0.1211    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 16  1  1  0
 14  6  1  0
 13  8  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
M  END


  Mrv1652309112102342D          

 16 18  0  0  0  0            999 V2000
    1.3882   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -0.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.0297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    1.3992    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  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  4 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
M  END
> <DATABASE_ID>
HMDB0247565

> <DATABASE_NAME>
hmdb

> <SMILES>
C(N1CC2CSCC(C2)C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NS/c1-2-4-12(5-3-1)7-15-8-13-6-14(9-15)11-16-10-13/h1-5,13-14H,6-11H2

> <INCHI_KEY>
GGVNYPLCGOIQCO-UHFFFAOYSA-N

> <FORMULA>
C14H19NS

> <MOLECULAR_WEIGHT>
233.37

> <EXACT_MASS>
233.12382079

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.41269966275492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-benzyl-3-thia-7-azabicyclo[3.3.1]nonane

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.7578882983333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.601979682496049

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
71.81320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-benzyl-3-thia-7-azabicyclo[3.3.1]nonane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247565
     RDKit          3D
7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.3599    1.4554   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    1.7122   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.8566   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.2804   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.1884   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.9509    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.7238    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.0846   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.9805    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    0.7600    0.8846 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.5987    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.5511    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.3639   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.3817    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.5237    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090    0.3265    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    2.1427    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431    2.6142   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.0815   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.2242   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -1.2291   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -2.5706   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -2.2560    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.5157   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -1.3977   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -1.5916    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    1.6642    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.5709    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.3237    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.5588   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.9430   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    0.4230    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.1196    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -1.4041    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    0.1211    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 16  1  1  0
 14  6  1  0
 13  8  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  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       2.591  -0.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.094   1.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.672   1.367   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.082  -0.055   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.672  -1.478   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.094  -2.068   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.517  -1.478   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       5.106  -0.055   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       4.517   1.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.458  -0.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.228   1.278   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.768   1.278   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.538   2.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.768   3.946   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.228   3.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.458   2.612   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2                                                       
CONECT   10    4   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                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0247565
HETATM    1  C1  UNL     1      -4.360   1.455  -0.127  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.409   1.712  -1.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.338   0.857  -1.278  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.172  -0.280  -0.515  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.018  -1.188  -0.726  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.064  -0.951   0.106  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.217  -1.724   0.026  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.483  -1.085  -0.578  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.606  -0.981   0.459  1.00  0.00           C  
HETATM   10  S1  UNL     1       4.053   0.760   0.885  1.00  0.00           S  
HETATM   11  C9  UNL     1       2.425   1.599   1.324  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.592   0.551   0.807  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.038   0.364  -0.655  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.157   0.382   0.722  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.144  -0.524   0.456  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.209   0.327   0.641  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.206   2.143   0.011  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.543   2.614  -1.695  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.595   1.081  -2.051  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.412  -2.224  -0.517  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.732  -1.229  -1.810  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.986  -2.571  -0.687  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.471  -2.256   0.983  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.790  -1.516  -1.513  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.520  -1.398  -0.057  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.447  -1.592   1.340  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.474   1.664   2.421  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.388   2.571   0.814  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.863  -0.324   1.490  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.275   0.559  -1.390  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.928   0.943  -0.921  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.397   0.423   1.676  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.272   1.120   0.016  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.023  -1.404   1.053  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.949   0.121   1.397  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4    4   19
CONECT    4    5   15
CONECT    5    6   20   21
CONECT    6    7   14
CONECT    7    8   22   23
CONECT    8    9   13   24
CONECT    9   10   25   26
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   13   14   29
CONECT   13   30   31
CONECT   14   32   33
CONECT   15   16   16   34
CONECT   16   35
END

HMDB0247565
     RDKit          3D
7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.3599    1.4554   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    1.7122   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.8566   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.2804   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.1884   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.9509    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.7238    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.0846   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.9805    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    0.7600    0.8846 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.5987    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.5511    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.3639   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.3817    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.5237    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090    0.3265    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    2.1427    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431    2.6142   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.0815   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.2242   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -1.2291   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -2.5706   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -2.2560    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.5157   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -1.3977   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -1.5916    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    1.6642    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.5709    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.3237    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.5588   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.9430   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    0.4230    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.1196    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -1.4041    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    0.1211    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 16  1  1  0
 14  6  1  0
 13  8  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-BTABN	HMDB
7-Benzyl 3-thia-7-azabicyclo(3.3.1)nonane	HMDB
7-Benzyl 3-thia-7-azabicyclo(3.3.1)nonane hydroperchlorate	HMDB
BRB I 28	HMDB
BRB-I-28	HMDB

Chemical Formula

C₁₄H₁₉NS

Average Molecular Weight

233.37

Monoisotopic Molecular Weight

233.12382079

IUPAC Name

7-benzyl-3-thia-7-azabicyclo[3.3.1]nonane

Traditional Name

7-benzyl-3-thia-7-azabicyclo[3.3.1]nonane

CAS Registry Number

Not Available

SMILES

C(N1CC2CSCC(C2)C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H19NS/c1-2-4-12(5-3-1)7-15-8-13-6-14(9-15)11-16-10-13/h1-5,13-14H,6-11H2

InChI Key

GGVNYPLCGOIQCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Benzylamine
Phenylmethylamine
Aralkylamine
Benzenoid
Thiane
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Dialkylthioether
Thioether
Azacycle
Amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen 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	3.15	ALOGPS
logP	2.76	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	9.6	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	2	ChemAxon
Refractivity	71.81 m³·mol⁻¹	ChemAxon
Polarizability	26.41 Å³	ChemAxon
Number of Rings	3	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+H]+	149.461	30932474
DeepCCS	[M-H]-	147.092	30932474
DeepCCS	[M-2H]-	181.338	30932474
DeepCCS	[M+Na]+	155.871	30932474
AllCCS	[M+H]+	153.6	32859911
AllCCS	[M+H-H2O]+	149.8	32859911
AllCCS	[M+NH4]+	157.1	32859911
AllCCS	[M+Na]+	158.1	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	158.3	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.8744 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1488.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	314.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	393.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	447.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	827.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	311.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1015.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	308.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	371.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	58.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane	C(N1CC2CSCC(C2)C1)C1=CC=CC=C1	2811.7	Standard polar	33892256
7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane	C(N1CC2CSCC(C2)C1)C1=CC=CC=C1	2009.7	Standard non polar	33892256
7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane	C(N1CC2CSCC(C2)C1)C1=CC=CC=C1	2022.3	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 - 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8930000000-a0b9c3634497db56ae2b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane 10V, Positive-QTOF	splash10-001i-0090000000-a0940d4116ccc6d12c25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane 20V, Positive-QTOF	splash10-001i-2190000000-bd9d34800f2795a31319	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane 40V, Positive-QTOF	splash10-0006-9220000000-d32c5b78d99656ca8e3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane 10V, Negative-QTOF	splash10-001i-0090000000-e73f8168404cad7fc093	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane 20V, Negative-QTOF	splash10-001i-0090000000-e73f8168404cad7fc093	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane 40V, Negative-QTOF	splash10-000x-2970000000-6233b5e2ba856058c5a4	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

128837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146049

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 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane (HMDB0247565)

MOL for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

3D MOL for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

3D SDF for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

3D-SDF for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

PDB for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

3D PDB for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

SMILES for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

INCHI for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

Structure for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

3D Structure for HMDB0247565 (7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra