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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:39 UTC

HMDB ID

HMDB0014535

Secondary Accession Numbers

HMDB14535

Metabolite Identification

Common Name

Sulpiride

Description

Sulpiride is only found in individuals that have used or taken this drug. It is a dopamine D2-receptor antagonist. It has been used therapeutically as an antidepressant, antipsychotic, and as a digestive aid. (From Merck Index, 11th ed)In contrast to most other neuroleptics which block both dopamine D1 and D2 receptors, Sulpiride is more selective and acts primarily as a dopamine D2 antagonist. Sulpiride appears to lack effects on norepinephrine, acetylcholine, serotonin, histamine, or gamma-aminobutyric acid (GABA) receptors.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0014535
     RDKit          3D
Sulpiride
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.8327   -1.2149    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.2247   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -0.0400   -0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085    0.2344   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.4897   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    1.8318    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    1.1654   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.2409    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.6926   -0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    0.6819    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.1763    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    0.1905    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.2773    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -0.1614    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709   -0.0382    1.4741 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1698   -1.4412    2.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    0.2160    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.1695    2.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -0.7102   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.8086   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.3568   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.4884   -2.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -1.0548   -3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -2.2857    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.7505    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -0.7941    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -2.0276   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.6490    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    0.4613   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -0.5799   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    1.3869   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    2.3513   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    2.9144    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    1.4443    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.8490   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    2.3322    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    0.7910    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.3383   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    0.7109    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -2.2276    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952   -1.2252    3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -1.0625   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -1.2385   -2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -2.1004   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.0137   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -0.4518   -3.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  7  3  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

391
  Mrv0541 02231214392D          

 23 24  0  0  1  0            999 V2000
    5.2224   -2.0965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014535

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)

> <INCHI_KEY>
BGRJTUBHPOOWDU-UHFFFAOYSA-N

> <FORMULA>
C15H23N3O4S

> <MOLECULAR_WEIGHT>
341.426

> <EXACT_MASS>
341.140926929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.176796783706045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.2187704497017608

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.510776927035483

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.239751559325864

> <JCHEM_PKA_STRONGEST_BASIC>
8.39064222752283

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
88.63310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulpiride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014535
     RDKit          3D
Sulpiride
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.8327   -1.2149    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.2247   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -0.0400   -0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085    0.2344   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.4897   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    1.8318    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    1.1654   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.2409    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.6926   -0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    0.6819    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.1763    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    0.1905    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.2773    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -0.1614    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709   -0.0382    1.4741 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1698   -1.4412    2.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    0.2160    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.1695    2.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -0.7102   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.8086   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.3568   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.4884   -2.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -1.0548   -3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -2.2857    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.7505    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -0.7941    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -2.0276   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.6490    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    0.4613   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -0.5799   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    1.3869   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    2.3513   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    2.9144    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    1.4443    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.8490   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    2.3322    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    0.7910    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.3383   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    0.7109    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -2.2276    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952   -1.2252    3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -1.0625   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -1.2385   -2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -2.1004   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.0137   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -0.4518   -3.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  7  3  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 391                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       9.748  -3.913   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       5.748   1.477   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.414  -0.833   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.519  -2.580   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.978  -5.247   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.156   3.160   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       8.415   1.477   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      11.082  -4.683   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.748   3.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.910   5.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.416   5.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.186   4.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.415   3.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.476   1.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.940   1.178   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   0.707   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -0.833   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.415  -1.603   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.748  -1.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415  -3.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.748  -3.143   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.081  -3.913   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080  -1.603   0.000  0.00  0.00           C+0
CONECT    1    4    5    8   20                                             
CONECT    2   16                                                            
CONECT    3   19   23                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    9   12   14                                                  
CONECT    7   13   16                                                       
CONECT    8    1                                                            
CONECT    9    6   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6   11                                                       
CONECT   13    7    9                                                       
CONECT   14    6   15                                                       
CONECT   15   14                                                            
CONECT   16    2    7   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19    3   17   21                                                  
CONECT   20    1   18   22                                                  
CONECT   21   19   22                                                       
CONECT   22   20   21                                                       
CONECT   23    3                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0254064
HETATM    1  C1  UNL     1      -3.321  -1.115   1.647  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.422  -1.395   0.470  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.711  -0.584  -0.691  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.965  -0.883  -1.297  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.460   0.454  -1.790  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.006   1.385  -0.676  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.606   0.815  -0.426  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.615   1.420  -1.401  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.288   0.815  -1.274  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.454   0.868  -0.098  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.097   1.493   0.895  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.763   0.311   0.154  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.355   0.474   1.408  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.596  -0.025   1.717  1.00  0.00           C  
HETATM   15  S1  UNL     1       4.229   0.247   3.322  1.00  0.00           S  
HETATM   16  N3  UNL     1       5.139   1.716   3.357  1.00  0.00           N  
HETATM   17  O2  UNL     1       3.075   0.316   4.305  1.00  0.00           O  
HETATM   18  O3  UNL     1       5.102  -0.897   3.716  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.283  -0.710   0.762  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.712  -0.878  -0.479  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.452  -0.379  -0.813  1.00  0.00           C  
HETATM   22  O4  UNL     1       1.957  -0.595  -2.082  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.722  -1.312  -3.021  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.911  -1.751   2.486  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.337  -0.082   1.990  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.325  -1.533   1.432  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.506  -2.476   0.243  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.387  -1.172   0.802  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.700  -1.268  -0.553  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.887  -1.559  -2.174  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.941   0.763  -2.726  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.564   0.475  -1.910  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.662   1.184   0.185  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.971   2.432  -0.993  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.351   1.041   0.619  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.479   2.514  -1.212  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.006   1.308  -2.428  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.058   0.344  -2.125  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.792   1.025   2.164  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.858   1.615   4.118  1.00  0.00           H  
HETATM   41  H18 UNL     1       5.615   1.840   2.417  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.257  -1.101   1.008  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.239  -1.422  -1.264  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.994  -2.326  -2.617  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.201  -1.392  -3.996  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.665  -0.762  -3.168  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    7
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   38
CONECT   10   11   11   12
CONECT   12   13   13   21
CONECT   13   14   39
CONECT   14   15   19   19
CONECT   15   16   17   17   18
CONECT   15   18
CONECT   16   40   41
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22
CONECT   22   23
CONECT   23   44   45   46
END

HMDB0014535
     RDKit          3D
Sulpiride
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.8327   -1.2149    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.2247   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -0.0400   -0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085    0.2344   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.4897   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    1.8318    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    1.1654   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.2409    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.6926   -0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    0.6819    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.1763    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    0.1905    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.2773    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -0.1614    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709   -0.0382    1.4741 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1698   -1.4412    2.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    0.2160    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.1695    2.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -0.7102   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.8086   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.3568   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.4884   -2.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -1.0548   -3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -2.2857    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.7505    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -0.7941    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -2.0276   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.6490    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    0.4613   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -0.5799   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    1.3869   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    2.3513   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    2.9144    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    1.4443    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.8490   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    2.3322    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    0.7910    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.3383   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    0.7109    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -2.2276    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952   -1.2252    3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -1.0625   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -1.2385   -2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -2.1004   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.0137   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -0.4518   -3.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  7  3  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Sulpiride	ChEBI
5-(Aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide	ChEBI
N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoylbenzamide	ChEBI
N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-O-anisamide	ChEBI
Sulpirid	ChEBI
Sulpirida	ChEBI
Sulpiridum	ChEBI
Sulpyrid	ChEBI
Dogmatyl	Kegg
5-(Aminosulphonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide	Generator
N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulphamoylbenzamide	Generator
N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulphamoyl-O-anisamide	Generator
Levosulpiride	HMDB
Areu brand OF sulpiride	MeSH, HMDB
Eglonyl	MeSH, HMDB
Hexal brand OF sulpiride	MeSH, HMDB
Psicocen	MeSH, HMDB
Sanofi synthelabo brand OF sulpiride	MeSH, HMDB
vertigo Neogama	MeSH, HMDB
Almirall brand OF sulpiride	MeSH, HMDB
Arminol	MeSH, HMDB
Desitin brand OF sulpiride	MeSH, HMDB
Dolorgiet brand OF sulpiride	MeSH, HMDB
Ekilid	MeSH, HMDB
Erempharma brand OF sulpiride	MeSH, HMDB
Lebopride	MeSH, HMDB
Sanofi-synthelabo brand OF sulpiride	MeSH, HMDB
Sulp	MeSH, HMDB
Sulperide	MeSH, HMDB
Sulpitil	MeSH, HMDB
Sulpor	MeSH, HMDB
Uriach brand OF sulpiride	MeSH, HMDB
vertigo-Meresa	MeSH, HMDB
vertigo-Neogama	MeSH, HMDB
Aiglonyl	MeSH, HMDB
Deponerton	MeSH, HMDB
Desisulpid	MeSH, HMDB
Dogmatil	MeSH, HMDB
Dolmatil	MeSH, HMDB
Fumouzer brand OF sulpiride	MeSH, HMDB
Hennig brand OF sulpiride	MeSH, HMDB
Hoechst brand OF sulpiride	MeSH, HMDB
Pharmacia brand OF sulpiride	MeSH, HMDB
Pontiride	MeSH, HMDB
Psicofarma brand OF sulpiride	MeSH, HMDB
Spyfarma brand OF sulpiride	MeSH, HMDB
Synédil	MeSH, HMDB
Neogama	MeSH, HMDB
Allphar brand OF sulpiride	MeSH, HMDB
Centrum brand OF sulpiride	MeSH, HMDB
Digton	MeSH, HMDB
Guastil	MeSH, HMDB
Hormosan brand OF sulpiride	MeSH, HMDB
Krewel brand OF sulpiride	MeSH, HMDB
Meresa	MeSH, HMDB
Rosemont brand OF sulpiride	MeSH, HMDB
Sulpivert	MeSH, HMDB
Tepavil	MeSH, HMDB
vertigo Meresa	MeSH, HMDB

Chemical Formula

C₁₅H₂₃N₃O₄S

Average Molecular Weight

341.426

Monoisotopic Molecular Weight

341.140926929

IUPAC Name

N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide

Traditional Name

sulpiride

CAS Registry Number

15676-16-1

SMILES

CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)

InChI Key

BGRJTUBHPOOWDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Organosulfonic acid amide
N-alkylpyrrolidine
Pyrrolidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:32168 )
benzamides (CHEBI:32168 )
N-alkylpyrrolidine (CHEBI:32168 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254064)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.54 g/L	Not Available
LogP	0.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	184.3	30932474
[M+H]+	Not Available	183.271	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000726

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	1.2	ALOGPS
logP	0.22	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.63 m³·mol⁻¹	ChemAxon
Polarizability	36.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.088	31661259
DarkChem	[M-H]-	179.434	31661259
DeepCCS	[M+H]+	182.062	30932474
DeepCCS	[M-H]-	179.704	30932474
DeepCCS	[M-2H]-	212.59	30932474
DeepCCS	[M+Na]+	188.155	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	176.5	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	183.0	32859911
AllCCS	[M-H]-	176.3	32859911
AllCCS	[M+Na-2H]-	176.6	32859911
AllCCS	[M+HCOO]-	177.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulpiride	CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O	4495.6	Standard polar	33892256
Sulpiride	CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O	3121.3	Standard non polar	33892256
Sulpiride	CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O	3141.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulpiride,1TMS,isomer #1	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=CC=C1OC	3075.3	Semi standard non polar	33892256
Sulpiride,1TMS,isomer #1	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=CC=C1OC	2930.0	Standard non polar	33892256
Sulpiride,1TMS,isomer #1	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=CC=C1OC	4121.6	Standard polar	33892256
Sulpiride,1TMS,isomer #2	CCN1CCCC1CN(C(=O)C1=CC(S(N)(=O)=O)=CC=C1OC)[Si](C)(C)C	3005.0	Semi standard non polar	33892256
Sulpiride,1TMS,isomer #2	CCN1CCCC1CN(C(=O)C1=CC(S(N)(=O)=O)=CC=C1OC)[Si](C)(C)C	2965.5	Standard non polar	33892256
Sulpiride,1TMS,isomer #2	CCN1CCCC1CN(C(=O)C1=CC(S(N)(=O)=O)=CC=C1OC)[Si](C)(C)C	4733.1	Standard polar	33892256
Sulpiride,2TMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=CC=C1OC)[Si](C)(C)C	3020.3	Semi standard non polar	33892256
Sulpiride,2TMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=CC=C1OC)[Si](C)(C)C	3078.4	Standard non polar	33892256
Sulpiride,2TMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C)=CC=C1OC)[Si](C)(C)C	3859.9	Standard polar	33892256
Sulpiride,2TMS,isomer #2	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1OC	2995.1	Semi standard non polar	33892256
Sulpiride,2TMS,isomer #2	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1OC	3095.6	Standard non polar	33892256
Sulpiride,2TMS,isomer #2	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1OC	4016.6	Standard polar	33892256
Sulpiride,3TMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1OC)[Si](C)(C)C	2975.8	Semi standard non polar	33892256
Sulpiride,3TMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1OC)[Si](C)(C)C	3236.3	Standard non polar	33892256
Sulpiride,3TMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1OC)[Si](C)(C)C	3780.1	Standard polar	33892256
Sulpiride,1TBDMS,isomer #1	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=C1OC	3297.1	Semi standard non polar	33892256
Sulpiride,1TBDMS,isomer #1	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=C1OC	3204.6	Standard non polar	33892256
Sulpiride,1TBDMS,isomer #1	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=C1OC	4157.3	Standard polar	33892256
Sulpiride,1TBDMS,isomer #2	CCN1CCCC1CN(C(=O)C1=CC(S(N)(=O)=O)=CC=C1OC)[Si](C)(C)C(C)(C)C	3263.9	Semi standard non polar	33892256
Sulpiride,1TBDMS,isomer #2	CCN1CCCC1CN(C(=O)C1=CC(S(N)(=O)=O)=CC=C1OC)[Si](C)(C)C(C)(C)C	3206.2	Standard non polar	33892256
Sulpiride,1TBDMS,isomer #2	CCN1CCCC1CN(C(=O)C1=CC(S(N)(=O)=O)=CC=C1OC)[Si](C)(C)C(C)(C)C	4747.0	Standard polar	33892256
Sulpiride,2TBDMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=C1OC)[Si](C)(C)C(C)(C)C	3464.9	Semi standard non polar	33892256
Sulpiride,2TBDMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=C1OC)[Si](C)(C)C(C)(C)C	3599.7	Standard non polar	33892256
Sulpiride,2TBDMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=C1OC)[Si](C)(C)C(C)(C)C	3913.3	Standard polar	33892256
Sulpiride,2TBDMS,isomer #2	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OC	3506.2	Semi standard non polar	33892256
Sulpiride,2TBDMS,isomer #2	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OC	3588.9	Standard non polar	33892256
Sulpiride,2TBDMS,isomer #2	CCN1CCCC1CNC(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OC	4041.8	Standard polar	33892256
Sulpiride,3TBDMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OC)[Si](C)(C)C(C)(C)C	3706.3	Semi standard non polar	33892256
Sulpiride,3TBDMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OC)[Si](C)(C)C(C)(C)C	3967.1	Standard non polar	33892256
Sulpiride,3TBDMS,isomer #1	CCN1CCCC1CN(C(=O)C1=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OC)[Si](C)(C)C(C)(C)C	3870.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulpiride GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-9051000000-fc43a13ec398aad888f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulpiride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulpiride 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-qTof , Positive-QTOF	splash10-03di-3972000000-4f53a77ce37004c9eac3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , negative-QTOF	splash10-0006-0109000000-838e3fc396f400ef6f4b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , negative-QTOF	splash10-0a4i-2901000000-15575a206ad43d931d6a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , negative-QTOF	splash10-0a4i-3900000000-b83b6287d83301602f00	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , negative-QTOF	splash10-0a6r-8900000000-5a447dc363e7b3d43351	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , negative-QTOF	splash10-004i-9200000000-0a29790b32c5ae5e192a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , negative-QTOF	splash10-004i-9000000000-32eb95f9c75cc8d8ee85	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QTOF , positive-QTOF	splash10-0006-0009000000-b451c07c9adbe534b75c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QTOF , positive-QTOF	splash10-01ox-0049000000-eaadc21e5bafdd34a66e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QTOF , positive-QTOF	splash10-03di-0090000000-16b776d58e4e2dbc163e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QTOF , positive-QTOF	splash10-03di-0090000000-9fda88d7482dee887457	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , positive-QTOF	splash10-0006-0009000000-338379e29df68a5396b7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , positive-QTOF	splash10-0006-0209000000-d61c87359158078fa846	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , positive-QTOF	splash10-03di-2931000000-6a28d0dd33433a572e50	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , positive-QTOF	splash10-03di-4940000000-dcee56e4387108740566	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , positive-QTOF	splash10-03di-8960000000-9f1a7605079446735287	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride LC-ESI-QFT , positive-QTOF	splash10-03e9-9620000000-c3bb475e828d5f8c88aa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride , positive-QTOF	splash10-03di-3972000000-4f53a77ce37004c9eac3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulpiride 60V, Positive-QTOF	splash10-03di-4940000000-9b2cb139fd5f8b5aacec	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulpiride 10V, Positive-QTOF	splash10-01ox-0519000000-709a0cc07372655e216e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulpiride 20V, Positive-QTOF	splash10-03fr-2931000000-a4feed04814e6a775edb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulpiride 40V, Positive-QTOF	splash10-01qm-9300000000-41411c150a46fffcffd5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulpiride 10V, Negative-QTOF	splash10-0006-0019000000-908ca17fb0c5d8ea4da3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulpiride 20V, Negative-QTOF	splash10-01t9-6936000000-913d80650e823e5a057c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulpiride 40V, Negative-QTOF	splash10-004i-9210000000-e9d0ec345582ac120e35	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00391	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00391	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00391

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulpiride

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

32168

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

Not Available

Enzymes

Enzyme Details

1. Cholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:: BCHE
Uniprot ID:: P06276
Molecular weight:: 68417.575

References

Vacca C, Maione S, Tozzi A, Marmo E: Benzamides and cholinesterases. Res Commun Chem Pathol Pharmacol. 1987 Feb;55(2):193-201. [PubMed:3823608 ]
Dross K: [The relevance of anticholinesterase properties to toxicity and neuromuscular effects of sulpiride (author's transl)]. Arzneimittelforschung. 1977 Feb;27(2):404-6. [PubMed:577162 ]

Enzyme Details

2. D(2) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD2
Uniprot ID:: P14416
Molecular weight:: 50618.9

References

Cavallotti C, Nuti F, Bruzzone P, Mancone M: Age-related changes in dopamine D2 receptors in rat heart and coronary vessels. Clin Exp Pharmacol Physiol. 2002 May-Jun;29(5-6):412-8. [PubMed:12010185 ]
Jaber M, Tison F, Fournier MC, Bloch B: Differential influence of haloperidol and sulpiride on dopamine receptors and peptide mRNA levels in the rat striatum and pituitary. Brain Res Mol Brain Res. 1994 Apr;23(1-2):14-20. [PubMed:7518029 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

3. D(3) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase. Promotes cell proliferation
Gene Name:: DRD3
Uniprot ID:: P35462
Molecular weight:: 44224.3

References

Lipina TV, Vishnivetskaia GB: [Effect of sulpiride on immobility reflex and pinch-induced catalepsy in CBA/Lac male mice with various social status]. Zh Vyssh Nerv Deiat Im I P Pavlova. 2009 Jul-Aug;59(4):482-7. [PubMed:19795811 ]
Collo G, Zanetti S, Missale C, Spano P: Dopamine D3 receptor-preferring agonists increase dendrite arborization of mesencephalic dopaminergic neurons via extracellular signal-regulated kinase phosphorylation. Eur J Neurosci. 2008 Oct;28(7):1231-40. doi: 10.1111/j.1460-9568.2008.06423.x. [PubMed:18973551 ]

Showing metabocard for Sulpiride (HMDB0014535)

MOL for HMDB0014535 (Sulpiride)

3D MOL for HMDB0014535 (Sulpiride)

3D SDF for HMDB0014535 (Sulpiride)

3D-SDF for HMDB0014535 (Sulpiride)

PDB for HMDB0014535 (Sulpiride)

3D PDB for HMDB0014535 (Sulpiride)

SMILES for HMDB0014535 (Sulpiride)

INCHI for HMDB0014535 (Sulpiride)

Structure for HMDB0014535 (Sulpiride)

3D Structure for HMDB0014535 (Sulpiride)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References