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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:02 UTC

HMDB ID

HMDB0015591

Secondary Accession Numbers

HMDB15591

Metabolite Identification

Common Name

Mepenzolate

Description

Mepenzolate is a post-ganglionic parasympathetic inhibitor. It decreases gastric acid and pepsin secretion and suppresses spontaneous contractions of the colon. Mepenzolate diminishes gastric acid and pepsin secretion. Mepenzolate also suppresses spontaneous contractions of the colon. Pharmacologically, it is a post-ganglionic parasympathetic inhibitor. It has not been shown to be effective in contributing to the healing of peptic ulcer, decreasing the rate of recurrence, or preventing complications.

Structure

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

HMDB0015591
     RDKit          3D
Mepenzolate
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.7915    0.7635   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    0.3122   -0.1910 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7240    0.8686    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -1.1359   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.7388    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -1.0007    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.2910    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.2727    0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.1670   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -1.0412   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.3755    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.3706    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.0313   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    0.3061   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    0.9819   -3.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    2.3532   -3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    3.0750   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    2.3999   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -0.6403    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -1.9515    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -2.8926    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715   -2.5081    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311   -1.2030    2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -0.2779    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.7871   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.2131   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    0.5741   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    1.8539   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.2494    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    1.8863    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    0.9705    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -1.5086   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -1.3954   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -1.7957    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -2.7955    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.3023    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -1.7207    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.0457   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.9581    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -0.7802   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.4125   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    2.8927   -4.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    4.1539   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    3.0581   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -2.2916   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -3.9100    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -3.2536    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -0.9163    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.7196    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    1.7419    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    0.9818   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  1  0
 25  2  1  0
 18 13  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
M  CHG  1   2   1
M  END


  Mrv0541 02231217572D          

 25 27  0  0  1  0            999 V2000
    4.5080   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.1582    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0015591

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1

> <INCHI_KEY>
GKNPSSNBBWDAGH-UHFFFAOYSA-N

> <FORMULA>
C21H26NO3

> <MOLECULAR_WEIGHT>
340.436

> <EXACT_MASS>
340.191268703

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75993896227578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-0.9746864134717452

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.047589145733243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.52758450765628

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.39510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mepenzolate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015591
     RDKit          3D
Mepenzolate
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.7915    0.7635   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    0.3122   -0.1910 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7240    0.8686    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -1.1359   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.7388    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -1.0007    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.2910    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.2727    0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.1670   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -1.0412   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.3755    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.3706    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.0313   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    0.3061   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    0.9819   -3.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    2.3532   -3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    3.0750   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    2.3999   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -0.6403    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -1.9515    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -2.8926    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715   -2.5081    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311   -1.2030    2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -0.2779    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.7871   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.2131   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    0.5741   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    1.8539   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.2494    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    1.8863    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    0.9705    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -1.5086   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -1.3954   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -1.7957    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -2.7955    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.3023    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -1.7207    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.0457   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.9581    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -0.7802   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.4125   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    2.8927   -4.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    4.1539   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    3.0581   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -2.2916   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -3.9100    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -3.2536    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -0.9163    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.7196    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    1.7419    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    0.9818   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  1  0
 25  2  1  0
 18 13  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415  -0.949   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.311   0.028   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.748   1.361   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      11.082  -4.029   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       9.748  -3.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.416  -3.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.748  -1.719   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.416  -1.719   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082  -0.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.312  -5.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.852  -5.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   0.591   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   1.361   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.748   2.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.851   2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   1.361   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   4.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.748   3.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.391   2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.080   2.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.851   5.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   4.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.161   4.029   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.080   3.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.391   5.363   0.000  0.00  0.00           C+0
CONECT    1    7   12                                                       
CONECT    2   13                                                            
CONECT    3   12                                                            
CONECT    4    5    6   10   11                                             
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    1    5    9                                                  
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    1    3   13                                                  
CONECT   13    2   12   14   15                                             
CONECT   14   13   16   18                                                  
CONECT   15   13   17   19                                                  
CONECT   16   14   20                                                       
CONECT   17   15   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   24                                                       
CONECT   23   19   25                                                       
CONECT   24   20   22                                                       
CONECT   25   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0015591
HETATM    1  C1  UNL     1       4.791   0.763  -1.370  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.035   0.312  -0.191  1.00  0.00           N1+
HETATM    3  C2  UNL     1       4.724   0.869   0.957  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.108  -1.136  -0.191  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.507  -1.739   1.047  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.267  -1.001   1.413  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.721  -0.291   0.167  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.491   0.273   0.573  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.665  -0.167  -0.045  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.537  -1.041  -0.928  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.018   0.375   0.321  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.812   1.371   1.301  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.527   1.031  -0.887  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.010   0.306  -1.951  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.466   0.982  -3.064  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.463   2.353  -3.165  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.979   3.075  -2.098  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.516   2.400  -0.970  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.910  -0.640   0.910  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.976  -1.951   0.516  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.834  -2.893   1.089  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.672  -2.508   2.111  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.631  -1.203   2.531  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.761  -0.278   1.939  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.688   0.787  -0.295  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.758   0.213  -1.338  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.252   0.574  -2.304  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.970   1.854  -1.223  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.666   0.249   1.853  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.294   1.886   1.121  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.815   0.971   0.713  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.647  -1.509  -1.113  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.186  -1.395  -0.204  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.215  -1.796   1.890  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.222  -2.795   0.795  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.365  -0.302   2.249  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.452  -1.721   1.707  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.624  -1.046  -0.623  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.566   1.958   1.439  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.047  -0.780  -1.953  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.850   0.413  -3.910  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.823   2.893  -4.043  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.964   4.154  -2.148  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.142   3.058  -0.167  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.344  -2.292  -0.269  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.810  -3.910   0.704  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.326  -3.254   2.539  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.298  -0.916   3.338  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.823   0.720   2.358  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.512   1.742   0.238  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.460   0.982  -1.364  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   25
CONECT    3   29   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   25   38
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   19
CONECT   12   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   44
CONECT   19   20   20   24
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   49
CONECT   25   50   51
END

HMDB0015591
     RDKit          3D
Mepenzolate
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.7915    0.7635   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    0.3122   -0.1910 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7240    0.8686    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -1.1359   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.7388    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -1.0007    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.2910    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.2727    0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.1670   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -1.0412   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.3755    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.3706    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.0313   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    0.3061   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    0.9819   -3.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    2.3532   -3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    3.0750   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    2.3999   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -0.6403    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -1.9515    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -2.8926    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715   -2.5081    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311   -1.2030    2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -0.2779    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.7871   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.2131   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    0.5741   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    1.8539   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.2494    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    1.8863    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    0.9705    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -1.5086   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -1.3954   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -1.7957    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -2.7955    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.3023    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -1.7207    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.0457   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.9581    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -0.7802   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.4125   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    2.8927   -4.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    4.1539   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    3.0581   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -2.2916   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -3.9100    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -3.2536    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -0.9163    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    0.7196    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    1.7419    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    0.9818   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  7 25  1  0
 25  2  1  0
 18 13  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
M  CHG  1   2   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Mepenzolic acid	Generator
1-Methyl-3-piperidyl benzilate methyl bromide	HMDB
Mepenzolate bromide	HMDB
N-Methyl-3-piperidyl benzilate methyl bromide	HMDB
N-Methyl-3-piperidyldiphenylglycolate methobromide	HMDB
Mepenzolic acid, bromine salt	HMDB
Cantil	HMDB
Mepenzolate bromide, (+-)-isomer	HMDB
Aventis behring brand OF mepenzolate bromide	HMDB
N-Methyl-3-piperidylbenzilate methyl bromide	HMDB
Mepenzolate iodide	HMDB
Mepenzolic acid, bromine salt, 1-(methyl-(14)C)-labeled	HMDB

Chemical Formula

C₂₁H₂₆NO₃

Average Molecular Weight

340.436

Monoisotopic Molecular Weight

340.191268703

IUPAC Name

3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium

Traditional Name

mepenzolate

CAS Registry Number

25990-43-6

SMILES

C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1

InChI Key

GKNPSSNBBWDAGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Piperidine
Quaternary ammonium salt
Tertiary alcohol
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxide
Aromatic alcohol
Amine
Alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic cation
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: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015591)

Source

Exogenous

Exogenous (HMDB: HMDB0015591)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00063 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	180.728	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000820

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00063 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.97	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.05	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.4 m³·mol⁻¹	ChemAxon
Polarizability	37.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	180.889	30932474
DeepCCS	[M-H]-	178.531	30932474
DeepCCS	[M-2H]-	211.705	30932474
DeepCCS	[M+Na]+	187.155	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	178.8	32859911
AllCCS	[M+NH4]+	184.6	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	190.2	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.	3.85 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5563 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1198.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	214.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	490.4 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	426.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	705.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1138.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	390.0 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	1513.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	341.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	281.1 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	11.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mepenzolate	C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	3035.5	Standard polar	33892256
Mepenzolate	C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	2256.8	Standard non polar	33892256
Mepenzolate	C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	2456.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mepenzolate,1TMS,isomer #1	C[N+]1(C)CCCC(OC(=O)C(O[Si](C)(C)C)(C2=CC=CC=C2)C2=CC=CC=C2)C1	2530.8	Semi standard non polar	33892256
Mepenzolate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(=O)OC1CCC[N+](C)(C)C1)(C1=CC=CC=C1)C1=CC=CC=C1	2762.5	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 - Mepenzolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-4900000000-bba2c7e06054ee5b9889	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepenzolate GC-MS (1 TMS) - 70eV, Positive	splash10-0zfr-3090000000-75247afb1f7cc3799743	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepenzolate 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 - Mepenzolate 10V, Positive-QTOF	splash10-03ec-0915000000-279c2f267ec9c60be8e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepenzolate 20V, Positive-QTOF	splash10-03di-1932000000-3cc3ed2add9a9bcdc345	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepenzolate 40V, Positive-QTOF	splash10-01px-9500000000-8076c276b72604a21f0a	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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 DB04843	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB04843	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04843

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3917

KEGG Compound ID

C07818

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mepenzolate

METLIN ID

Not Available

PubChem Compound

4057

PDB ID

Not Available

ChEBI ID

569580

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. Muscarinic acetylcholine receptor M3

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

References

Tsai CS, Guede-Guina F, Smith MO, Vangah-Manda M, Ochillo RF: Isolation of cholinergic active ingredients in aqueous extracts of Mareya micrantha using the longitudinal muscle of isolated guinea-pig ileum as a pharmacological activity marker. J Ethnopharmacol. 1995 Mar;45(3):215-22. [PubMed:7623487 ]
Tsai CS, Ochillo RF: Low temperature and muscarinic receptor activities. Cryobiology. 1989 Oct;26(5):485-95. [PubMed:2791613 ]
Ochillo RF, Pugh DA: Atropine and mepenzolate mydriasis in rabbits: a comparative pupillographic analysis of two antimuscarinic agents. Res Commun Chem Pathol Pharmacol. 1982 Jun;36(3):503-6. [PubMed:7122991 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Tsai CS, Guede-Guina F, Smith MO, Vangah-Manda M, Ochillo RF: Isolation of cholinergic active ingredients in aqueous extracts of Mareya micrantha using the longitudinal muscle of isolated guinea-pig ileum as a pharmacological activity marker. J Ethnopharmacol. 1995 Mar;45(3):215-22. [PubMed:7623487 ]
Tsai CS, Ochillo RF: Low temperature and muscarinic receptor activities. Cryobiology. 1989 Oct;26(5):485-95. [PubMed:2791613 ]
Ochillo RF, Pugh DA: Atropine and mepenzolate mydriasis in rabbits: a comparative pupillographic analysis of two antimuscarinic agents. Res Commun Chem Pathol Pharmacol. 1982 Jun;36(3):503-6. [PubMed:7122991 ]

Showing metabocard for Mepenzolate (HMDB0015591)

MOL for HMDB0015591 (Mepenzolate)

3D MOL for HMDB0015591 (Mepenzolate)

3D SDF for HMDB0015591 (Mepenzolate)

3D-SDF for HMDB0015591 (Mepenzolate)

PDB for HMDB0015591 (Mepenzolate)

3D PDB for HMDB0015591 (Mepenzolate)

SMILES for HMDB0015591 (Mepenzolate)

INCHI for HMDB0015591 (Mepenzolate)

Structure for HMDB0015591 (Mepenzolate)

3D Structure for HMDB0015591 (Mepenzolate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References