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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:47:36 UTC

Update Date

2021-09-26 22:52:32 UTC

HMDB ID

HMDB0244647

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine

Description

(S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review very few articles have been published on (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-3-(3-(methylsulfonyl)phenyl)-1-propylpiperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine 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

HMDB0244647
     RDKit          3D
(S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.3877    2.0474    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    0.8707    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    1.2764   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.1428   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.8275   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.1572   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -2.1203    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -0.8110    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.7477    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -1.1589    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -1.1358    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.6814    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -0.2543   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    0.3027   -1.3098 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0178    2.0054   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191   -0.4882   -1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.0869   -2.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -0.2950   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    0.4046    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    2.6443    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    2.5788   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    1.6276    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    0.3924    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.0999   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    1.8595   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    1.9757    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.4591   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.9565   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -2.7650   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -2.6936   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -2.5161   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.8625    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.8209    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.5291    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -1.4643    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -0.6604    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    2.6792   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1197    2.2050   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    2.3607   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    0.0442   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    1.2691    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.5316   -0.9985 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 13 18  2  0
  8 19  1  0
 19  4  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
M  END


  Mrv1652309102123472D          

 19 20  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.9500    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244647

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1CCCC(C1)C1=CC(=CC=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3

> <INCHI_KEY>
GZVBVBMMNFIXGE-UHFFFAOYSA-N

> <FORMULA>
C15H23NO2S

> <MOLECULAR_WEIGHT>
281.41

> <EXACT_MASS>
281.144950159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.14976301896487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-methanesulfonylphenyl)-1-propylpiperidine

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.258951288333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.69773342107391

> <JCHEM_PKA_STRONGEST_BASIC>
7.30790720862342

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
79.9729

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-methanesulfonylphenyl)-1-propylpiperidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244647
     RDKit          3D
(S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.3877    2.0474    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    0.8707    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    1.2764   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.1428   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.8275   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.1572   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -2.1203    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -0.8110    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.7477    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -1.1589    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -1.1358    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.6814    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -0.2543   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    0.3027   -1.3098 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0178    2.0054   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191   -0.4882   -1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.0869   -2.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -0.2950   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    0.4046    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    2.6443    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    2.5788   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    1.6276    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    0.3924    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.0999   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    1.8595   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    1.9757    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.4591   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.9565   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -2.7650   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -2.6936   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -2.5161   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.8625    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.8209    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.5291    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -1.4643    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -0.6604    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    2.6792   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1197    2.2050   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    2.3607   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    0.0442   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    1.2691    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.5316   -0.9985 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 13 18  2  0
  8 19  1  0
 19  4  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      -2.667  -9.240   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.207  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.127  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0244647
HETATM    1  C1  UNL     1       5.388   2.047   0.074  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.426   0.871   0.118  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.010   1.276  -0.203  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.160   0.143  -0.157  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.329  -0.828  -1.176  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.748  -2.157  -0.799  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.536  -2.120   0.030  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.160  -0.811   0.657  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.323  -0.748   0.773  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.920  -1.159   1.941  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.283  -1.136   2.134  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.065  -0.681   1.111  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.522  -0.254  -0.089  1.00  0.00           C  
HETATM   14  S1  UNL     1      -4.621   0.303  -1.310  1.00  0.00           S  
HETATM   15  C13 UNL     1      -5.018   2.005  -1.084  1.00  0.00           C  
HETATM   16  O1  UNL     1      -5.919  -0.488  -1.246  1.00  0.00           O  
HETATM   17  O2  UNL     1      -4.085   0.087  -2.698  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.150  -0.295  -0.236  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.757   0.405   0.004  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.224   2.644   0.975  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.203   2.579  -0.881  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.422   1.628   0.120  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.458   0.392   1.141  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.800   0.100  -0.585  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.948   1.859  -1.144  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.700   1.976   0.631  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.777  -0.459  -2.092  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.381  -0.957  -1.476  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.586  -2.765  -0.351  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.510  -2.694  -1.751  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.368  -2.516  -0.493  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.675  -2.863   0.876  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.553  -0.821   1.718  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.340  -1.529   2.782  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.739  -1.464   3.060  1.00  0.00           H  
HETATM   36  H17 UNL     1      -5.138  -0.660   1.256  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.553   2.679  -1.826  1.00  0.00           H  
HETATM   38  H19 UNL     1      -6.120   2.205  -1.160  1.00  0.00           H  
HETATM   39  H20 UNL     1      -4.753   2.361  -0.047  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.719   0.044  -1.172  1.00  0.00           H  
HETATM   41  H22 UNL     1       0.560   1.269   0.673  1.00  0.00           H  
HETATM   42  H23 UNL     1       0.326   0.532  -0.999  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   19
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   19   33
CONECT    9   10   10   18
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   36
CONECT   13   14   18   18
CONECT   14   15   16   16   17
CONECT   14   17
CONECT   15   37   38   39
CONECT   18   40
CONECT   19   41   42
END

HMDB0244647
     RDKit          3D
(S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.3877    2.0474    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    0.8707    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    1.2764   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.1428   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.8275   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.1572   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -2.1203    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -0.8110    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.7477    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -1.1589    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -1.1358    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.6814    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -0.2543   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    0.3027   -1.3098 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.0178    2.0054   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191   -0.4882   -1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.0869   -2.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -0.2950   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    0.4046    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    2.6443    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    2.5788   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    1.6276    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    0.3924    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.0999   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    1.8595   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    1.9757    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.4591   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.9565   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -2.7650   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -2.6936   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -2.5161   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.8625    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.8209    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.5291    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -1.4643    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -0.6604    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    2.6792   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1197    2.2050   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    2.3607   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    0.0442   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    1.2691    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.5316   -0.9985 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 13 18  2  0
  8 19  1  0
 19  4  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-3-(3-(Methylsulphonyl)phenyl)-1-propylpiperidine	Generator
(S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine hydrochloride	HMDB
3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine	HMDB

Chemical Formula

C₁₅H₂₃NO₂S

Average Molecular Weight

281.41

Monoisotopic Molecular Weight

281.144950159

IUPAC Name

3-(3-methanesulfonylphenyl)-1-propylpiperidine

Traditional Name

3-(3-methanesulfonylphenyl)-1-propylpiperidine

CAS Registry Number

Not Available

SMILES

CCCN1CCCC(C1)C1=CC(=CC=C1)S(C)(=O)=O

InChI Identifier

InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3

InChI Key

GZVBVBMMNFIXGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Benzenesulfonyl group
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Sulfone
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.54	ALOGPS
logP	2.26	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.7	ChemAxon
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.97 m³·mol⁻¹	ChemAxon
Polarizability	32.15 Å³	ChemAxon
Number of Rings	2	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]+	168.459	30932474
DeepCCS	[M-H]-	166.101	30932474
DeepCCS	[M-2H]-	198.987	30932474
DeepCCS	[M+Na]+	174.552	30932474
AllCCS	[M+H]+	165.9	32859911
AllCCS	[M+H-H2O]+	162.4	32859911
AllCCS	[M+NH4]+	169.1	32859911
AllCCS	[M+Na]+	170.0	32859911
AllCCS	[M-H]-	169.2	32859911
AllCCS	[M+Na-2H]-	169.6	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine	CCCN1CCCC(C1)C1=CC(=CC=C1)S(C)(=O)=O	3664.3	Standard polar	33892256
(S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine	CCCN1CCCC(C1)C1=CC(=CC=C1)S(C)(=O)=O	2436.4	Standard non polar	33892256
(S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine	CCCN1CCCC(C1)C1=CC(=CC=C1)S(C)(=O)=O	2333.8	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 - (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v4i-4690000000-7de94105594ba97dd758	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine 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 - (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine 10V, Positive-QTOF	splash10-001i-0090000000-979ed55bf083277d141f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine 20V, Positive-QTOF	splash10-0fl0-2890000000-901c983adb57a767f4b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine 40V, Positive-QTOF	splash10-00di-3910000000-73f38f4411e12768eca4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine 10V, Negative-QTOF	splash10-001i-0090000000-0b3b5554eed53b021487	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine 20V, Negative-QTOF	splash10-001i-0190000000-e3eca348d8b901d7b73b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine 40V, Negative-QTOF	splash10-004i-9230000000-a75055d7a0694bd91dc5	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

11311591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22283003

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 (S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine (HMDB0244647)

MOL for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

3D MOL for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

3D SDF for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

3D-SDF for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

PDB for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

3D PDB for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

SMILES for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

INCHI for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

Structure for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

3D Structure for HMDB0244647 ((S)-3-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra