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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:16:48 UTC

Update Date

2021-09-26 23:15:39 UTC

HMDB ID

HMDB0258623

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sultopride

Description

Sultopride belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review a significant number of articles have been published on Sultopride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sultopride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sultopride 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

HMDB0258623
     RDKit          3D
Sultopride
 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.1981    1.2256    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.6731    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    0.6788   -0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -0.3257   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   -1.6502   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.3180   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    0.1089   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.8159    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    0.2064   -0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.9205   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    2.2917    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    0.3393   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    1.1340   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    0.5679   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    1.5330   -0.7997 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4933    0.9316   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    2.8991   -1.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.7427    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    0.4554    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -0.7987   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.6105   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -1.0499   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -1.7928   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -3.1931   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185    0.3952    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604    1.6439    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    2.0280    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    1.3576    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -0.3319    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -0.1583   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282   -0.1666   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -2.1242    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -2.2861   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.9927   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016   -1.4354    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    0.1082   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    1.8586   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.8471    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.8606   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    2.2088   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    2.2740    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    2.4023    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055    0.7099    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613   -0.1393    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017   -0.1281    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -1.2659   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -2.6865   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -3.6624   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -3.5028   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -3.5992    0.3118 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  3
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  7  3  1  0
 22 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END


  Mrv1652306031609462D          

 24 25  0  0  0  0            999 V2000
    2.8294    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    5.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    5.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.7134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  4  0  0  0
 18 17  2  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258623

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCCC1CN=C(O)C1=C(OC)C=CC(=C1)S(=O)(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)

> <INCHI_KEY>
UNRHXEPDKXPRTM-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O4S

> <MOLECULAR_WEIGHT>
354.47

> <EXACT_MASS>
354.161328499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.32096879449857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.9116044091413463

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1948486345502065

> <JCHEM_PKA_STRONGEST_BASIC>
7.897102743676873

> <JCHEM_POLAR_SURFACE_AREA>
79.2

> <JCHEM_REFRACTIVITY>
95.66609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sultopride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258623
     RDKit          3D
Sultopride
 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.1981    1.2256    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.6731    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    0.6788   -0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -0.3257   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   -1.6502   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.3180   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    0.1089   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.8159    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    0.2064   -0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.9205   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    2.2917    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    0.3393   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    1.1340   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    0.5679   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    1.5330   -0.7997 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4933    0.9316   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    2.8991   -1.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.7427    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    0.4554    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -0.7987   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.6105   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -1.0499   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -1.7928   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -3.1931   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185    0.3952    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604    1.6439    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    2.0280    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    1.3576    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -0.3319    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -0.1583   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282   -0.1666   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -2.1242    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -2.2861   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.9927   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016   -1.4354    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    0.1082   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    1.8586   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.8471    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.8606   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    2.2088   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    2.2740    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    2.4023    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055    0.7099    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613   -0.1393    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017   -0.1281    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -1.2659   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -2.6865   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -3.6624   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -3.5028   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -3.5992    0.3118 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  3
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  7  3  1  0
 22 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       5.282   0.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802  12.975   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.426   1.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  12.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.907  -0.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.382   1.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802   8.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.802   6.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.367  -0.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.469   8.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.137   2.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.136   9.125   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.469   6.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.803   6.045   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.803   4.505   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       7.891   1.290   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       9.137   6.815   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.676  10.665   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.596  10.665   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.136   4.505   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       5.136  10.665   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   23                                                            
CONECT    4    1   19                                                       
CONECT    5    2   24                                                       
CONECT    6    7   10                                                       
CONECT    7    6   13                                                       
CONECT    8    9   14                                                       
CONECT    9    8   16                                                       
CONECT   10    6   19                                                       
CONECT   11   14   15                                                       
CONECT   12   13   18                                                       
CONECT   13    7   12   19                                                  
CONECT   14    8   11   24                                                  
CONECT   15   11   16   17                                                  
CONECT   16    9   15   23                                                  
CONECT   17   15   18   20                                                  
CONECT   18   12   17                                                       
CONECT   19    4   10   13                                                  
CONECT   20   17                                                            
CONECT   21   24                                                            
CONECT   22   24                                                            
CONECT   23    3   16                                                       
CONECT   24    5   14   21   22                                             
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0258623
HETATM    1  C1  UNL     1      -6.198   1.226   1.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.769   0.673   1.010  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.358   0.679  -0.362  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.197  -0.326  -1.040  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.625  -1.650  -0.597  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.224  -1.318  -0.133  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.056   0.109  -0.569  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.946   0.816   0.176  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.665   0.206  -0.068  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.398   0.920  -0.143  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.286   2.292   0.017  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.714   0.339  -0.389  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.837   1.134  -0.463  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.079   0.568  -0.696  1.00  0.00           C  
HETATM   15  S1  UNL     1       5.532   1.533  -0.800  1.00  0.00           S  
HETATM   16  O2  UNL     1       6.493   0.932  -1.770  1.00  0.00           O  
HETATM   17  O3  UNL     1       5.155   2.899  -1.321  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.306   1.743   0.768  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.716   0.455   1.406  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.142  -0.799  -0.847  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.010  -1.610  -0.772  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.771  -1.050  -0.541  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.602  -1.793  -0.454  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.703  -3.193  -0.614  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.919   0.395   1.106  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.260   1.644   2.173  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.389   2.028   0.424  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.103   1.358   1.607  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.821  -0.332   1.477  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.101  -0.158  -2.125  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.228  -0.167  -0.727  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.235  -2.124   0.197  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.545  -2.286  -1.502  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.480  -1.993  -0.627  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.202  -1.435   0.973  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.873   0.108  -1.667  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.911   1.859  -0.200  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.191   0.847   1.259  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.090   2.861  -0.732  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.765   2.209  -0.341  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.622   2.274   1.489  1.00  0.00           H  
HETATM   42  H18 UNL     1       7.177   2.402   0.655  1.00  0.00           H  
HETATM   43  H19 UNL     1       7.406   0.710   2.262  1.00  0.00           H  
HETATM   44  H20 UNL     1       7.361  -0.139   0.703  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.902  -0.128   1.835  1.00  0.00           H  
HETATM   46  H22 UNL     1       5.103  -1.266  -1.029  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.099  -2.686  -0.896  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.308  -3.662  -0.739  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.324  -3.503  -1.468  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.191  -3.599   0.312  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    7
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   39
CONECT   12   13   13   22
CONECT   13   14   40
CONECT   14   15   20   20
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   19   41   42
CONECT   19   43   44   45
CONECT   20   21   46
CONECT   21   22   22   47
CONECT   22   23
CONECT   23   24
CONECT   24   48   49   50
END

HMDB0258623
     RDKit          3D
Sultopride
 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.1981    1.2256    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.6731    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    0.6788   -0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -0.3257   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   -1.6502   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.3180   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    0.1089   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.8159    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    0.2064   -0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.9205   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    2.2917    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    0.3393   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    1.1340   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    0.5679   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    1.5330   -0.7997 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4933    0.9316   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    2.8991   -1.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.7427    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    0.4554    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -0.7987   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.6105   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -1.0499   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -1.7928   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -3.1931   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185    0.3952    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604    1.6439    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    2.0280    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    1.3576    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -0.3319    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -0.1583   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282   -0.1666   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -2.1242    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -2.2861   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.9927   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016   -1.4354    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    0.1082   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    1.8586   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.8471    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.8606   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    2.2088   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    2.2740    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    2.4023    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055    0.7099    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613   -0.1393    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017   -0.1281    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -1.2659   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -2.6865   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -3.6624   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -3.5028   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -3.5992    0.3118 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  3
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  7  3  1  0
 22 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sultopride HCL	ChEMBL
Barnetil	MeSH
N-(Ethyl-1-pyrrolidinyl- 2-methyl)methoxy-2-ethylsulfonyl-5-benzamide	MeSH
Solian	MeSH
Amisulpride	MeSH
Sultopride hydrochloride	MeSH
4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide	MeSH
5-(Ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzene-1-carboximidate	Generator
5-(Ethanesulphonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzene-1-carboximidate	Generator
5-(Ethanesulphonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzene-1-carboximidic acid	Generator

Chemical Formula

C₁₇H₂₆N₂O₄S

Average Molecular Weight

354.47

Monoisotopic Molecular Weight

354.161328499

IUPAC Name

5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzene-1-carboximidic acid

Traditional Name

sultopride

CAS Registry Number

Not Available

SMILES

CCN1CCCC1CN=C(O)C1=C(OC)C=CC(=C1)S(=O)(=O)CC

InChI Identifier

InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)

InChI Key

UNRHXEPDKXPRTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

salicylamides (CHEBI:9356 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258623)

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	1.86	ALOGPS
logP	0.91	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.19	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.67 m³·mol⁻¹	ChemAxon
Polarizability	38.32 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
DeepCCS	[M+H]+	181.358	30932474
DeepCCS	[M-H]-	178.808	30932474
DeepCCS	[M-2H]-	212.943	30932474
DeepCCS	[M+Na]+	189.233	30932474
AllCCS	[M+H]+	183.8	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.12 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8035 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1028.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	183.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	126.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	256.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	315.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	365.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	651.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	215.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	834.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	457.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	348.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	140.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sultopride	CCN1CCCC1CN=C(O)C1=C(OC)C=CC(=C1)S(=O)(=O)CC	4590.1	Standard polar	33892256
Sultopride	CCN1CCCC1CN=C(O)C1=C(OC)C=CC(=C1)S(=O)(=O)CC	2945.3	Standard non polar	33892256
Sultopride	CCN1CCCC1CN=C(O)C1=C(OC)C=CC(=C1)S(=O)(=O)CC	2962.1	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 - Sultopride GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9012000000-bedc5cc06b419b38804c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sultopride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sultopride GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sultopride GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Sultopride 10V, Positive-QTOF	splash10-0bvi-1619000000-5ca12040b521e01f0d2c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sultopride 20V, Positive-QTOF	splash10-03fr-2921000000-c12a9fc8a715ca2aa1b2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sultopride 40V, Positive-QTOF	splash10-01qm-9300000000-6ddd6c00479109f87753	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sultopride 10V, Negative-QTOF	splash10-0udi-0009000000-219cc8f6dc4e1d7c900f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sultopride 20V, Negative-QTOF	splash10-0fbc-1449000000-7565e61fe91c31832a63	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sultopride 40V, Negative-QTOF	splash10-0006-9531000000-fa8a4a6720a1e5c05b33	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

DB13273

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5164

KEGG Compound ID

C11708

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sultopride

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 Sultopride (HMDB0258623)

MOL for HMDB0258623 (Sultopride)

3D MOL for HMDB0258623 (Sultopride)

3D SDF for HMDB0258623 (Sultopride)

3D-SDF for HMDB0258623 (Sultopride)

PDB for HMDB0258623 (Sultopride)

3D PDB for HMDB0258623 (Sultopride)

SMILES for HMDB0258623 (Sultopride)

INCHI for HMDB0258623 (Sultopride)

Structure for HMDB0258623 (Sultopride)

3D Structure for HMDB0258623 (Sultopride)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra