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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:21:11 UTC

Update Date

2021-09-26 23:12:42 UTC

HMDB ID

HMDB0256771

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pridopidine

Description

Pridopidine 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 a significant number of articles have been published on Pridopidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pridopidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pridopidine 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

HMDB0256771
     RDKit          3D
Pridopidine
 42 43  0  0  0  0  0  0  0  0999 V2000
   -5.7722   -1.3758    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -1.9214   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.7193   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.1139   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.7268    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.2187    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.2588    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.8451    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    1.3885    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.9566    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    1.9727    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    1.4464   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    1.4567   -1.6034 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2193   -0.0390   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    1.7167   -2.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    2.5864   -1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    0.8889   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.9145    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    0.0317   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -0.8943   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851   -2.1603    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.6267    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -2.4557   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -2.5481    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -0.1285   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -0.0963    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -2.8124    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -1.4737    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.8205    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.4730   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    0.2889    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    1.3803    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    2.3741    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.4028    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.1746   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    0.0262   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.9295   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.4789   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    1.0729    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    1.9446   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.5928   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.3162   -1.4656 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 12 17  2  0
  7 18  1  0
 18 19  1  0
 19  4  1  0
 17  8  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
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
M  END


  Mrv1652310201623032D          

 19 20  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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   -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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
   -1.1270   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0770    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
  7 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
 14 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>
HMDB0256771

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1CCC(CC1)C1=CC=CC(=C1)S(C)(=O)=O

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

> <INCHI_KEY>
YGKUEOZJFIXDGI-UHFFFAOYSA-N

> <FORMULA>
C15H23NO2S

> <MOLECULAR_WEIGHT>
281.41

> <EXACT_MASS>
281.144950159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23062519484458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-methanesulfonylphenyl)-1-propylpiperidine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.180997558333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.698086784510085

> <JCHEM_PKA_STRONGEST_BASIC>
8.025474650490034

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
80.0499

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pridopidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256771
     RDKit          3D
Pridopidine
 42 43  0  0  0  0  0  0  0  0999 V2000
   -5.7722   -1.3758    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -1.9214   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.7193   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.1139   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.7268    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.2187    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.2588    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.8451    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    1.3885    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.9566    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    1.9727    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    1.4464   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    1.4567   -1.6034 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2193   -0.0390   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    1.7167   -2.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    2.5864   -1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    0.8889   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.9145    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    0.0317   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -0.8943   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851   -2.1603    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.6267    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -2.4557   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -2.5481    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -0.1285   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -0.0963    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -2.8124    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -1.4737    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.8205    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.4730   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    0.2889    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    1.3803    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    2.3741    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.4028    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.1746   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    0.0262   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.9295   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.4789   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    1.0729    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    1.9446   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.5928   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.3162   -1.4656 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 12 17  2  0
  7 18  1  0
 18 19  1  0
 19  4  1  0
 17  8  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
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       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  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      -1.334 -10.010   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      -2.104  -8.676   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.564 -11.344   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   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   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    HMDB0256771
HETATM    1  C1  UNL     1      -5.772  -1.376   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.372  -1.921  -0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.463  -0.719  -0.182  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.100  -1.114  -0.431  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.438  -1.727   0.669  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.010  -1.219   0.796  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.016   0.259   1.130  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.328   0.845   1.068  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.882   1.389   2.209  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.143   1.957   2.239  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.872   1.973   1.060  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.373   1.446  -0.110  1.00  0.00           C  
HETATM   13  S1  UNL     1       4.280   1.457  -1.603  1.00  0.00           S  
HETATM   14  C12 UNL     1       5.219  -0.039  -1.770  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.426   1.717  -2.792  1.00  0.00           O  
HETATM   16  O2  UNL     1       5.296   2.586  -1.549  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.104   0.889  -0.085  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.023   0.915   0.253  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.364   0.032  -0.912  1.00  0.00           C  
HETATM   20  H1  UNL     1      -6.155  -0.894  -0.661  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.485  -2.160   0.531  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.761  -0.627   1.080  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.389  -2.456  -0.963  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.101  -2.548   0.848  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.897  -0.129  -1.002  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.577  -0.096   0.733  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.385  -2.812   0.516  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.923  -1.474   1.642  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.478  -1.821   1.603  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.513  -1.473  -0.133  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.334   0.289   2.217  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.321   1.380   3.130  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.533   2.374   3.171  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.850   2.403   1.046  1.00  0.00           H  
HETATM   35  H16 UNL     1       5.861  -0.175  -0.877  1.00  0.00           H  
HETATM   36  H17 UNL     1       5.888   0.026  -2.650  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.548  -0.930  -1.840  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.727   0.479  -1.007  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.947   1.073   0.883  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.743   1.945  -0.058  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.953   0.593  -1.686  1.00  0.00           H  
HETATM   42  H23 UNL     1      -0.454  -0.316  -1.466  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   18   31
CONECT    8    9    9   17
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   17   17
CONECT   13   14   15   15   16
CONECT   13   16
CONECT   14   35   36   37
CONECT   17   38
CONECT   18   19   39   40
CONECT   19   41   42
END

HMDB0256771
     RDKit          3D
Pridopidine
 42 43  0  0  0  0  0  0  0  0999 V2000
   -5.7722   -1.3758    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -1.9214   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.7193   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.1139   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.7268    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.2187    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.2588    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.8451    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    1.3885    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.9566    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    1.9727    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    1.4464   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    1.4567   -1.6034 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2193   -0.0390   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    1.7167   -2.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    2.5864   -1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    0.8889   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.9145    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    0.0317   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -0.8943   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851   -2.1603    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.6267    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -2.4557   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -2.5481    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -0.1285   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -0.0963    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -2.8124    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -1.4737    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.8205    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.4730   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    0.2889    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    1.3803    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    2.3741    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.4028    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.1746   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    0.0262   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.9295   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.4789   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    1.0729    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    1.9446   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.5928   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.3162   -1.4656 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 12 17  2  0
  7 18  1  0
 18 19  1  0
 19  4  1  0
 17  8  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
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 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
ACR16	ChEMBL
4-(3-Methanesulfonylphenyl)-1-propylpiperidine	MeSH
ACR16 compound	MeSH
Huntexil	MeSH
4-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine	MeSH
4-(3-Methanesulphonylphenyl)-1-propylpiperidine	Generator

Chemical Formula

C₁₅H₂₃NO₂S

Average Molecular Weight

281.41

Monoisotopic Molecular Weight

281.144950159

IUPAC Name

4-(3-methanesulfonylphenyl)-1-propylpiperidine

Traditional Name

pridopidine

CAS Registry Number

Not Available

SMILES

CCCN1CCC(CC1)C1=CC=CC(=C1)S(C)(=O)=O

InChI Identifier

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

InChI Key

YGKUEOZJFIXDGI-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	2.55	ALOGPS
logP	2.18	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.7	ChemAxon
pKa (Strongest Basic)	8.03	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	80.05 m³·mol⁻¹	ChemAxon
Polarizability	32.23 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]+	165.315	30932474
DeepCCS	[M-H]-	162.957	30932474
DeepCCS	[M-2H]-	195.844	30932474
DeepCCS	[M+Na]+	171.409	30932474
AllCCS	[M+H]+	166.3	32859911
AllCCS	[M+H-H2O]+	162.9	32859911
AllCCS	[M+NH4]+	169.5	32859911
AllCCS	[M+Na]+	170.4	32859911
AllCCS	[M-H]-	168.5	32859911
AllCCS	[M+Na-2H]-	169.0	32859911
AllCCS	[M+HCOO]-	169.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pridopidine	CCCN1CCC(CC1)C1=CC=CC(=C1)S(C)(=O)=O	3719.4	Standard polar	33892256
Pridopidine	CCCN1CCC(CC1)C1=CC=CC(=C1)S(C)(=O)=O	2482.6	Standard non polar	33892256
Pridopidine	CCCN1CCC(CC1)C1=CC=CC(=C1)S(C)(=O)=O	2355.4	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 - Pridopidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v4j-4960000000-39542056ea95c3024c6c	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pridopidine 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 - Pridopidine 10V, Positive-QTOF	splash10-001i-0090000000-951920cf68866883649b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pridopidine 20V, Positive-QTOF	splash10-0f8c-3390000000-36af31ac8f894325c5d9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pridopidine 40V, Positive-QTOF	splash10-0006-9300000000-a84e81a4b6fbbd45af1f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pridopidine 10V, Negative-QTOF	splash10-001i-1090000000-303e639279f07ec7b6fd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pridopidine 20V, Negative-QTOF	splash10-003r-6090000000-7fd7bc7bdd151b2a1eed	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pridopidine 40V, Negative-QTOF	splash10-004i-9000000000-b4924668d8fa8034398e	2017-07-26	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

DB11947

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7971505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pridopidine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pridopidine (HMDB0256771)

MOL for HMDB0256771 (Pridopidine)

3D MOL for HMDB0256771 (Pridopidine)

3D SDF for HMDB0256771 (Pridopidine)

3D-SDF for HMDB0256771 (Pridopidine)

PDB for HMDB0256771 (Pridopidine)

3D PDB for HMDB0256771 (Pridopidine)

SMILES for HMDB0256771 (Pridopidine)

INCHI for HMDB0256771 (Pridopidine)

Structure for HMDB0256771 (Pridopidine)

3D Structure for HMDB0256771 (Pridopidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra