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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:48 UTC

HMDB ID

HMDB0014947

Secondary Accession Numbers

HMDB14947

Metabolite Identification

Common Name

Tropicamide

Description

Tropicamide is only found in individuals that have used or taken this drug. It is one of the muscarinic antagonists with pharmacologic action similar to atropine and used mainly as an ophthalmic parasympatholytic or mydriatic. [PubChem]Tropicamide binds to and blocks the receptors in the muscles of the eye (muscarinic receptor M4). Tropicamide acts by blocking the responses of the iris sphincter muscle to the iris and ciliary muscles to cholinergic stimulation, producing dilation of the pupil and paralysis of the ciliary muscle.

Structure

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

HMDB0257123
     RDKit          3D
(R)-Tropicamide
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.9728    2.2395    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    1.2348    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.1319    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.7042    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.5576    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -0.1870   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -0.0536   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -0.2919   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -0.6559    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -0.7896    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.9141   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.1153   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -0.4883   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -1.6294   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -1.2066   -2.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.1082   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -0.8403    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.4463    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    0.6738    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    1.4152   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.0028   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    3.2444    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    2.3196    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    1.9264   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.4221    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    1.5134    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -1.8031    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.2454    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    0.0079   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.2412   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113   -0.8346    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285   -1.0768    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.3468   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -1.8137   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -2.5254   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.3365   -3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.7125    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -1.0084    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    0.9675    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    2.2974   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.6237   -1.6206 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 10  5  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

809
  Mrv0541 02231215012D          

 21 22  0  0  1  0            999 V2000
    4.2365   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014947

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3

> <INCHI_KEY>
BGDKAVGWHJFAGW-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O2

> <MOLECULAR_WEIGHT>
284.3529

> <EXACT_MASS>
284.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.77973099442558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.3772273896666662

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.183162019438925

> <JCHEM_PKA_STRONGEST_BASIC>
5.020044778744474

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
82.5347

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tropicamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257123
     RDKit          3D
(R)-Tropicamide
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.9728    2.2395    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    1.2348    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.1319    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.7042    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.5576    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -0.1870   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -0.0536   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -0.2919   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -0.6559    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -0.7896    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.9141   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.1153   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -0.4883   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -1.6294   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -1.2066   -2.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.1082   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -0.8403    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.4463    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    0.6738    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    1.4152   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.0028   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    3.2444    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    2.3196    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    1.9264   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.4221    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    1.5134    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -1.8031    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.2454    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    0.0079   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.2412   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113   -0.8346    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285   -1.0768    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.3468   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -1.8137   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -2.5254   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.3365   -3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.7125    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -1.0084    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    0.9675    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    2.2974   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.6237   -1.6206 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 10  5  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 809                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       7.908  -1.540   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.907   0.770   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       6.574   0.770   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.908   6.160   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.241  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.908   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.241  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.241   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.907  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.908   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.907  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.241   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.242   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.907  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.241  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.242   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.574   5.390   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3    6    7    9                                                  
CONECT    4   20   21                                                       
CONECT    5    6    8   10                                                  
CONECT    6    1    3    5                                                  
CONECT    7    3   11                                                       
CONECT    8    5   12   13                                                  
CONECT    9    3   14                                                       
CONECT   10    2    5                                                       
CONECT   11    7   15   16                                                  
CONECT   12    8   17                                                       
CONECT   13    8   18                                                       
CONECT   14    9                                                            
CONECT   15   11   20                                                       
CONECT   16   11   21                                                       
CONECT   17   12   19                                                       
CONECT   18   13   19                                                       
CONECT   19   17   18                                                       
CONECT   20    4   15                                                       
CONECT   21    4   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0257123
HETATM    1  C1  UNL     1      -0.973   2.239   0.109  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.216   1.235   0.967  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.589  -0.132   0.680  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.662  -0.704   1.443  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.000  -0.558   0.827  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.164  -0.187  -0.487  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.443  -0.054  -1.038  1.00  0.00           C  
HETATM    8  N2  UNL     1      -5.518  -0.292  -0.268  1.00  0.00           N  
HETATM    9  C7  UNL     1      -5.410  -0.656   1.018  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.136  -0.790   1.570  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.062  -0.914  -0.301  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.353  -2.115  -0.469  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.172  -0.488  -1.154  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.594  -1.629  -2.097  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.651  -1.207  -2.901  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.402  -0.108  -0.419  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.890  -0.840   0.645  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.055  -0.446   1.293  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.755   0.674   0.902  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.283   1.415  -0.158  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.109   1.003  -0.798  1.00  0.00           C  
HETATM   22  H1  UNL     1      -0.499   3.244   0.281  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.026   2.320   0.413  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.914   1.926  -0.933  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.875   1.422   0.946  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.509   1.513   2.026  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.485  -1.803   1.547  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.744  -0.245   2.468  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.332   0.008  -1.128  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.529   0.241  -2.080  1.00  0.00           H  
HETATM   31  H10 UNL     1      -6.311  -0.835   1.589  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.028  -1.077   2.587  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.927   0.347  -1.850  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.736  -1.814  -2.795  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.843  -2.525  -1.517  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.446  -0.336  -3.296  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.331  -1.712   0.939  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.439  -1.008   2.120  1.00  0.00           H  
HETATM   39  H18 UNL     1       5.657   0.967   1.414  1.00  0.00           H  
HETATM   40  H19 UNL     1       4.825   2.297  -0.475  1.00  0.00           H  
HETATM   41  H20 UNL     1       2.789   1.624  -1.621  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   11
CONECT    4    5   27   28
CONECT    5    6    6   10
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9
CONECT    9   10   10   31
CONECT   10   32
CONECT   11   12   12   13
CONECT   13   14   16   33
CONECT   14   15   34   35
CONECT   15   36
CONECT   16   17   17   21
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   41
END

HMDB0257123
     RDKit          3D
(R)-Tropicamide
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.9728    2.2395    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    1.2348    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.1319    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.7042    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.5576    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -0.1870   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -0.0536   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -0.2919   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -0.6559    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -0.7896    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.9141   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.1153   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -0.4883   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -1.6294   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -1.2066   -2.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.1082   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -0.8403    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.4463    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    0.6738    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    1.4152   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.0028   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    3.2444    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    2.3196    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    1.9264   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.4221    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    1.5134    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -1.8031    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.2454    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    0.0079   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.2412   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113   -0.8346    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285   -1.0768    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.3468   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -1.8137   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -2.5254   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.3365   -3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.7125    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -1.0084    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    0.9675    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    2.2974   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.6237   -1.6206 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 10  5  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mydriacyl	Kegg
Medical ophthalmics brand OF tropicamide	MeSH, HMDB
Mydrum	MeSH, HMDB
Novartis brand OF tropicamide	MeSH, HMDB
OcuTropic	MeSH, HMDB
Ocusoft brand OF tropicamide	MeSH, HMDB
Tropicamide chauvin brand	MeSH, HMDB
Tropicamide, (R)-isomer	MeSH, HMDB
Colircusi tropicamida	MeSH, HMDB
Minims tropicamide	MeSH, HMDB
N-Ethyl-alpha-(hydroxymethyl)-N-(4-pyridinylmethyl)benzeneacetamide	MeSH, HMDB
Ocu-tropic	MeSH, HMDB
Stulln brand 1 OF tropicamide	MeSH, HMDB
Triaminic DM	MeSH, HMDB
Tropicamide faure	MeSH, HMDB
Tropicamide minims	MeSH, HMDB
Tropicamide monohydrochloride, (S)-isomer	MeSH, HMDB
Tropicamide ocumed brand	MeSH, HMDB
Alcon brand OF tropicamide	MeSH, HMDB
Mydriafair	MeSH, HMDB
Mydriaticum	MeSH, HMDB
Ocu tropic	MeSH, HMDB
Ocumed brand OF tropicamide	MeSH, HMDB
Pharmafair brand OF tropicamide	MeSH, HMDB
Rivex brand OF tropicamide	MeSH, HMDB
Stulln brand 2 OF tropicamide	MeSH, HMDB
Tropicacyl	MeSH, HMDB
Tropicamide monofree	MeSH, HMDB
Tropicamide monohydrochloride, (R)-isomer	MeSH, HMDB
Tropicamide novartis brand	MeSH, HMDB
Akorn brand OF tropicamide	MeSH, HMDB
Bournonville brand OF tropicamide	MeSH, HMDB
Cahill may roberts brand OF tropicamide	MeSH, HMDB
Chauvin brand OF tropicamide	MeSH, HMDB
Mydral	MeSH, HMDB
N-Ethyl-N-(4-pyridylmethyl)tropamide	MeSH, HMDB
Tropicamide alcon brand	MeSH, HMDB
Tropicamide pharmafair brand	MeSH, HMDB
Tropicamide rivex brand	MeSH, HMDB
Tropicamide, (+-)-isomer	MeSH, HMDB
Tropicamide, (S)-isomer	MeSH, HMDB

Chemical Formula

C₁₇H₂₀N₂O₂

Average Molecular Weight

284.3529

Monoisotopic Molecular Weight

284.152477894

IUPAC Name

N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide

Traditional Name

tropicamide

CAS Registry Number

1508-75-4

SMILES

CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3

InChI Key

BGDKAVGWHJFAGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Pyridine
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014947)

Source

Exogenous

Exogenous (HMDB: HMDB0014947)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	96.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.38 g/L	Not Available
LogP	1.3	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	169.469	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000791

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.38	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	15.18	ChemAxon
pKa (Strongest Basic)	5.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.53 m³·mol⁻¹	ChemAxon
Polarizability	29.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	167.014	31661259
DarkChem	[M-H]-	166.997	31661259
DeepCCS	[M+H]+	171.978	30932474
DeepCCS	[M-H]-	169.62	30932474
DeepCCS	[M-2H]-	202.506	30932474
DeepCCS	[M+Na]+	178.071	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	164.3	32859911
AllCCS	[M+NH4]+	171.2	32859911
AllCCS	[M+Na]+	172.1	32859911
AllCCS	[M-H]-	170.6	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	170.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tropicamide	CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1	3145.3	Standard polar	33892256
Tropicamide	CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1	2369.6	Standard non polar	33892256
Tropicamide	CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1	2327.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tropicamide,1TMS,isomer #1	CCN(CC1=CC=NC=C1)C(=O)C(CO[Si](C)(C)C)C1=CC=CC=C1	2343.2	Semi standard non polar	33892256
Tropicamide,1TBDMS,isomer #1	CCN(CC1=CC=NC=C1)C(=O)C(CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2579.9	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 - Tropicamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9820000000-fca35b01c8f465360cd2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tropicamide GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9721000000-742d6fa00b915c8fa086	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tropicamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tropicamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tropicamide 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tropicamide LC-ESI-qTof , Positive-QTOF	splash10-0a4r-4930000000-ca3db93b017c3a6fb89b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tropicamide , positive-QTOF	splash10-000i-0290000000-8c6533b9c36099d52c7c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tropicamide , positive-QTOF	splash10-000i-1390000000-cf89fdf233a948aed049	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tropicamide , positive-QTOF	splash10-0a4r-4930000000-ca3db93b017c3a6fb89b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tropicamide 20V, Positive-QTOF	splash10-000i-4980000000-4a3ea42a69997c4e3c00	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tropicamide 40V, Positive-QTOF	splash10-0006-9700000000-0950384cf8ce560459b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tropicamide 10V, Positive-QTOF	splash10-000i-0390000000-ce170bc65ec79ef3bed2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 10V, Positive-QTOF	splash10-00kr-0190000000-e4250eb8b747f7189470	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 20V, Positive-QTOF	splash10-014s-0790000000-468755f6d0acd4a9ce7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 40V, Positive-QTOF	splash10-0fba-6900000000-a079daea4b21e265a60f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 10V, Negative-QTOF	splash10-001i-0090000000-871b570074f2f5c65681	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 20V, Negative-QTOF	splash10-0w29-1590000000-c4843861d8def887b97b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 40V, Negative-QTOF	splash10-004i-5930000000-9c4b08cf568ef559cf0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 10V, Positive-QTOF	splash10-000i-0190000000-a225d76819664a23f7a9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 20V, Positive-QTOF	splash10-000l-4690000000-50a111b95455fdaed774	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 40V, Positive-QTOF	splash10-0006-9500000000-d8ba943b9c3c115764b5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 10V, Negative-QTOF	splash10-001i-0090000000-6d0c245194763db75c7f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 20V, Negative-QTOF	splash10-0udi-4690000000-c0ddc3dfc09b260cca00	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tropicamide 40V, Negative-QTOF	splash10-0fxx-6950000000-7f274342c49f842dcd29	2021-10-11	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 DB00809	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00809	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00809

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tropicamide

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

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

Betz AJ, McLaughlin PJ, Burgos M, Weber SM, Salamone JD: The muscarinic receptor antagonist tropicamide suppresses tremulous jaw movements in a rodent model of parkinsonian tremor: possible role of M4 receptors. Psychopharmacology (Berl). 2007 Oct;194(3):347-59. Epub 2007 Jun 27. [PubMed:17594079 ]

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

Betz AJ, McLaughlin PJ, Burgos M, Weber SM, Salamone JD: The muscarinic receptor antagonist tropicamide suppresses tremulous jaw movements in a rodent model of parkinsonian tremor: possible role of M4 receptors. Psychopharmacology (Berl). 2007 Oct;194(3):347-59. Epub 2007 Jun 27. [PubMed:17594079 ]

Enzyme Details

3. Muscarinic acetylcholine receptor M2

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 adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Betz AJ, McLaughlin PJ, Burgos M, Weber SM, Salamone JD: The muscarinic receptor antagonist tropicamide suppresses tremulous jaw movements in a rodent model of parkinsonian tremor: possible role of M4 receptors. Psychopharmacology (Berl). 2007 Oct;194(3):347-59. Epub 2007 Jun 27. [PubMed:17594079 ]

Enzyme Details

4. Muscarinic acetylcholine receptor M4

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 inhibition of adenylate cyclase
Gene Name:: CHRM4
Uniprot ID:: P08173
Molecular weight:: 53048.7

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 ]
Betz AJ, McLaughlin PJ, Burgos M, Weber SM, Salamone JD: The muscarinic receptor antagonist tropicamide suppresses tremulous jaw movements in a rodent model of parkinsonian tremor: possible role of M4 receptors. Psychopharmacology (Berl). 2007 Oct;194(3):347-59. Epub 2007 Jun 27. [PubMed:17594079 ]
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 Tropicamide (HMDB0014947)

MOL for HMDB0014947 (Tropicamide)

3D MOL for HMDB0014947 (Tropicamide)

3D SDF for HMDB0014947 (Tropicamide)

3D-SDF for HMDB0014947 (Tropicamide)

PDB for HMDB0014947 (Tropicamide)

3D PDB for HMDB0014947 (Tropicamide)

SMILES for HMDB0014947 (Tropicamide)

INCHI for HMDB0014947 (Tropicamide)

Structure for HMDB0014947 (Tropicamide)

3D Structure for HMDB0014947 (Tropicamide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References