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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:52 UTC

HMDB ID

HMDB0015121

Secondary Accession Numbers

HMDB15121

Metabolite Identification

Common Name

Glycopyrrolate

Description

Glycopyrrolate is only found in individuals that have used or taken this drug. It is a synthetic anticholinergic agent with a quaternary ammonium structure. A muscarinic competitive antagonist used as an antispasmodic, in some disorders of the gastrointestinal tract, and to reduce salivation with some anesthetics. [PubChem]Glycopyrrolate binds competitively to the muscarinic acetylcholine receptor. Like other anticholinergic (antimuscarinic) agents, it inhibits the action of acetylcholine on structures innervated by postganglionic cholinergic nerves and on smooth muscles that respond to acetylcholine but lack cholinergic innervation. These peripheral cholinergic receptors are present in the autonomic effector cells of smooth muscle, cardiac muscle, the sinoatrial node, the atrioventricular node, exocrine glands and, to a limited degree, in the autonomic ganglia. Thus, it diminishes the volume and free acidity of gastric secretions and controls excessive pharyngeal, tracheal, and bronchial secretions.

Structure

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

HMDB0015121
     RDKit          3D
Glycopyrrolate
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.9877    0.6562   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.1926    0.2552 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6711   -1.4470    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.5632    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.5358    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.7617   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.4399   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    0.7703   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    1.3908   -2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.4585   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    0.9380   -2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    1.2059   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    1.8483   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.5467    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.6380    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    2.0114    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.3084    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.0056   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -1.2838   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -2.7883   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -3.0856   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.7340    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.5057   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    1.4670   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.0946   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    1.1676    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.1080    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -1.9245   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -1.3410    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -0.0500    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    1.1087    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    1.8975    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.4293    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    1.3076   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    0.2527   -3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    1.8236   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856    3.0484    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    3.1772    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    2.0480    3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    0.8204    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -1.5197   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.7994   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -0.9747   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -3.1580   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -3.2221   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -3.4892    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -3.7921   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -1.2980    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -1.9566    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -1.2893    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.7505   -1.5732 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  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23  2  1  0
 17 12  1  0
 22 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  CHG  1   2   1
M  END

986
  Mrv0541 02231215092D          

 23 25  0  0  1  0            999 V2000
    3.9683    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.3172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2783    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0015121

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1

> <INCHI_KEY>
ANGKOCUUWGHLCE-UHFFFAOYSA-N

> <FORMULA>
C19H28NO3

> <MOLECULAR_WEIGHT>
318.4305

> <EXACT_MASS>
318.206918767

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.879872537584205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.4080879931384127

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.533272276219833

> <JCHEM_PKA_STRONGEST_BASIC>
-4.315146706381445

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycopyrrolate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015121
     RDKit          3D
Glycopyrrolate
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.9877    0.6562   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.1926    0.2552 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6711   -1.4470    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.5632    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.5358    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.7617   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.4399   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    0.7703   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    1.3908   -2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.4585   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    0.9380   -2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    1.2059   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    1.8483   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.5467    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.6380    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    2.0114    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.3084    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.0056   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -1.2838   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -2.7883   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -3.0856   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.7340    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.5057   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    1.4670   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.0946   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    1.1676    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.1080    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -1.9245   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -1.3410    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -0.0500    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    1.1087    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    1.8975    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.4293    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    1.3076   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    0.2527   -3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    1.8236   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856    3.0484    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    3.1772    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    2.0480    3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    0.8204    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -1.5197   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.7994   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -0.9747   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -3.1580   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -3.2221   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -3.4892    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -3.7921   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -1.2980    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -1.9566    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -1.2893    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.7505   -1.5732 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  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23  2  1  0
 17 12  1  0
 22 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 986                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       7.407   1.689   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.557   0.355   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.407  -0.979   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      11.317   2.459   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       9.853   2.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.948   1.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.317   0.919   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.097   1.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.853   0.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.097   0.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.852   2.800   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.343   2.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.327   4.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.867   4.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.857   2.459   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.793   3.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.637   0.355   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.097  -1.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.431  -1.955   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.764  -1.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.431  -3.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.764  -3.495   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.097  -4.265   0.000  0.00  0.00           C+0
CONECT    1    6   17                                                       
CONECT    2   10                                                            
CONECT    3   17                                                            
CONECT    4    5    7   15   16                                             
CONECT    5    4    6                                                       
CONECT    6    1    5    9                                                  
CONECT    7    4    9                                                       
CONECT    8   10   11   12                                                  
CONECT    9    6    7                                                       
CONECT   10    2    8   17   18                                             
CONECT   11    8   13                                                       
CONECT   12    8   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
CONECT   15    4                                                            
CONECT   16    4                                                            
CONECT   17    1    3   10                                                  
CONECT   18   10   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   23                                                       
CONECT   23   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0015121
HETATM    1  C1  UNL     1       4.988   0.656  -0.483  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.074  -0.193   0.255  1.00  0.00           N1+
HETATM    3  C2  UNL     1       4.671  -1.447   0.633  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.597   0.563   1.388  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.614   1.536   0.731  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.056   0.762  -0.416  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.707   0.440  -0.309  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.240   0.770  -1.275  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.213   1.391  -2.269  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.664   0.459  -1.215  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.261   0.938  -2.406  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.301   1.206  -0.099  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.514   1.848  -0.321  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.129   2.547   0.694  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.576   2.638   1.956  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.376   2.011   2.204  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.769   1.308   1.162  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.971  -1.006  -1.173  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.459  -1.284  -1.112  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.447  -2.788  -0.918  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.190  -3.086  -0.138  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.478  -1.734   0.031  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.879  -0.506  -0.535  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.407   1.467  -0.966  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.595   0.095  -1.218  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.650   1.168   0.265  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.854  -2.108   0.998  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.050  -1.925  -0.298  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.486  -1.341   1.372  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.014  -0.050   2.104  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.434   1.109   1.841  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.864   1.897   1.452  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.153   2.429   0.327  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.196   1.308  -1.386  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.240   0.253  -3.116  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.013   1.824  -1.285  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.086   3.048   0.504  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.031   3.177   2.775  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.895   2.048   3.173  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.823   0.820   1.378  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.595  -1.520  -2.076  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.906  -0.799  -0.200  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.996  -0.975  -2.012  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.357  -3.158  -0.420  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.341  -3.222  -1.955  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.479  -3.489   0.867  1.00  0.00           H  
HETATM   47  H24 UNL     1      -1.553  -3.792  -0.706  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.863  -1.298   0.979  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.412  -1.957   0.045  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.346  -1.289   0.018  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.119  -0.750  -1.573  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   23
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   23   34
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   12   18
CONECT   11   35
CONECT   12   13   13   17
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   40
CONECT   18   19   22   41
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   48   49
CONECT   23   50   51
END

HMDB0015121
     RDKit          3D
Glycopyrrolate
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.9877    0.6562   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.1926    0.2552 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6711   -1.4470    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.5632    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.5358    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.7617   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.4399   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    0.7703   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    1.3908   -2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.4585   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    0.9380   -2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    1.2059   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    1.8483   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.5467    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.6380    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    2.0114    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.3084    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.0056   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -1.2838   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -2.7883   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -3.0856   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.7340    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.5057   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    1.4670   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.0946   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    1.1676    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.1080    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -1.9245   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -1.3410    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -0.0500    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    1.1087    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    1.8975    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.4293    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    1.3076   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    0.2527   -3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    1.8236   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856    3.0484    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    3.1772    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    2.0480    3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    0.8204    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -1.5197   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.7994   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -0.9747   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -3.1580   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -3.2221   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -3.4892    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -3.7921   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -1.2980    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -1.9566    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -1.2893    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.7505   -1.5732 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  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23  2  1  0
 17 12  1  0
 22 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  CHG  1   2   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glycopyrrolic acid	Generator
Glycopyrronium bromide	HMDB
Bromide, glycopyrronium	HMDB
NVA-237	HMDB
NVA 237	HMDB
Pyrrolidinium, 3-((cyclopentylhydroxyphenylacetyl)oxy)-1,1-dimethyl-, bromide	HMDB
Glycopyrrolate	MeSH

Chemical Formula

C₁₉H₂₈NO₃

Average Molecular Weight

318.4305

Monoisotopic Molecular Weight

318.206918767

IUPAC Name

3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium

Traditional Name

glycopyrrolate

CAS Registry Number

596-51-0

SMILES

C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1

InChI Key

ANGKOCUUWGHLCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
N-alkylpyrrolidine
Pyrrolidine
Quaternary ammonium salt
Tertiary alcohol
Tetraalkylammonium salt
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic salt
Amine
Aromatic alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00094 g/L	Not Available
LogP	-0.99	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00094 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.4	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-4.3	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	101.08 m³·mol⁻¹	ChemAxon
Polarizability	35.88 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]+	176.361	30932474
DeepCCS	[M-H]-	174.003	30932474
DeepCCS	[M-2H]-	207.714	30932474
DeepCCS	[M+Na]+	182.941	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	185.1	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycopyrrolate	C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1	2679.2	Standard polar	33892256
Glycopyrrolate	C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1	2180.4	Standard non polar	33892256
Glycopyrrolate	C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1	2228.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycopyrrolate,1TMS,isomer #1	C[N+]1(C)CCC(OC(=O)C(O[Si](C)(C)C)(C2=CC=CC=C2)C2CCCC2)C1	2366.6	Semi standard non polar	33892256
Glycopyrrolate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(=O)OC1CC[N+](C)(C)C1)(C1=CC=CC=C1)C1CCCC1	2597.0	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 - Glycopyrrolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-8900000000-eb4d4aeb16aba5b946bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycopyrrolate GC-MS (1 TMS) - 70eV, Positive	splash10-0002-4090000000-f310d455ab408d942599	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycopyrrolate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycopyrrolate 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 - Glycopyrrolate 10V, Positive-QTOF	splash10-0gba-6915000000-f46ed8301edcfc7223f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycopyrrolate 20V, Positive-QTOF	splash10-0udi-6910000000-e3088da6c255dce199ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycopyrrolate 40V, Positive-QTOF	splash10-0a4j-9100000000-520eceba45d7b1e87d6a	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 DB00986	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00986	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glycopyrronium bromide

METLIN ID

Not Available

PubChem Compound

3494

PDB ID

Not Available

ChEBI ID

775286

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)

Download (PDF)

General References

Ali-Melkkila T, Kanto J, Iisalo E: Pharmacokinetics and related pharmacodynamics of anticholinergic drugs. Acta Anaesthesiol Scand. 1993 Oct;37(7):633-42. [PubMed:8249551 ]

Enzymes

Enzyme Details

1. 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

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Ali-Melkkila T, Kanto J, Iisalo E: Pharmacokinetics and related pharmacodynamics of anticholinergic drugs. Acta Anaesthesiol Scand. 1993 Oct;37(7):633-42. [PubMed:8249551 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Glycopyrrolate (HMDB0015121)

MOL for HMDB0015121 (Glycopyrrolate)

3D MOL for HMDB0015121 (Glycopyrrolate)

3D SDF for HMDB0015121 (Glycopyrrolate)

3D-SDF for HMDB0015121 (Glycopyrrolate)

PDB for HMDB0015121 (Glycopyrrolate)

3D PDB for HMDB0015121 (Glycopyrrolate)

SMILES for HMDB0015121 (Glycopyrrolate)

INCHI for HMDB0015121 (Glycopyrrolate)

Structure for HMDB0015121 (Glycopyrrolate)

3D Structure for HMDB0015121 (Glycopyrrolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References