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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 02:51:58 UTC

HMDB ID

HMDB0015411

Secondary Accession Numbers

HMDB15411

Metabolite Identification

Common Name

Practolol

Description

Practolol is only found in individuals that have used or taken this drug. It is a beta-adrenergic antagonist that has been used in the emergency treatment of cardiac arrhythmias. [PubChem]Like other beta-adrenergic antagonists, practolol competes with adrenergic neurotransmitters such as catecholamines for binding at sympathetic receptor sites. Like propranolol and timolol, practolol binds at beta(1)-adrenergic receptors in the heart and vascular smooth muscle, inhibiting the effects of the catecholamines epinephrine and norepinephrine and decreasing heart rate, cardiac output, and systolic and diastolic blood pressure.

Structure

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

HMDB0015411
     RDKit          3D
Practolol
 41 41  0  0  0  0  0  0  0  0999 V2000
    7.9052   -0.4256    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.5070    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -1.1380    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    0.1465   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    0.1862   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -0.2689    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.2028    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.3192   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    0.3784   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    0.9131   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.8239   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.5471    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.5890   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -0.8416   -0.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -0.5813    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.8361    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   -1.3712    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.7764   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    0.7185   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562   -1.3592    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281   -0.3339   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359    0.4542    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.6670   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.6878    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -0.5858    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    0.3073   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.9563   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    1.2936   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.0804    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -1.1694   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.0846    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -1.5035   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0643    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515    1.5466    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333    0.8592    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626    1.2077    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5685   -1.0704   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798   -1.0852    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256   -2.4264    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.1970   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    1.0815   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
M  END


  Mrv0541 04191212172D          

 19 19  0  0  0  0            999 V2000
   14.5209   -6.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5209   -6.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2457   -7.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044   -4.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137   -5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6568   -4.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816   -4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -4.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9496   -4.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137   -4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1006   -6.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1006   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816   -5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365   -3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855   -4.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137   -7.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855   -5.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  9  1  0  0  0  0
  5  2  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  4  1  0  0  0  0
 17  1  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015411

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)

> <INCHI_KEY>
DURULFYMVIFBIR-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O3

> <MOLECULAR_WEIGHT>
266.3361

> <EXACT_MASS>
266.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.387856553619134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.8319295400000002

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.033985011099048

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.034330679456996

> <JCHEM_PKA_STRONGEST_BASIC>
9.666164439953146

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
75.23850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
practolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015411
     RDKit          3D
Practolol
 41 41  0  0  0  0  0  0  0  0999 V2000
    7.9052   -0.4256    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.5070    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -1.1380    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    0.1465   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    0.1862   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -0.2689    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.2028    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.3192   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    0.3784   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    0.9131   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.8239   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.5471    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.5890   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -0.8416   -0.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -0.5813    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.8361    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   -1.3712    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.7764   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    0.7185   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562   -1.3592    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281   -0.3339   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359    0.4542    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.6670   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.6878    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -0.5858    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    0.3073   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.9563   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    1.2936   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.0804    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -1.1694   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.0846    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -1.5035   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0643    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515    1.5466    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333    0.8592    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626    1.2077    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5685   -1.0704   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798   -1.0852    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256   -2.4264    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.1970   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    1.0815   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      27.106 -12.948   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      27.106 -11.397   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      28.459 -13.729   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      16.435  -8.295   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      25.786 -10.627   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.759  -8.295   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      19.108  -8.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.112  -9.087   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.766  -9.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.439  -9.054   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.786  -9.087   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.454 -11.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.454  -8.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.112 -10.627   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.108  -6.743   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.093  -9.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.786 -13.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.762  -8.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.093 -10.605   0.000  0.00  0.00           C+0
CONECT    1    2    3   17                                                  
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    9   16                                                       
CONECT    5    2   11   12                                                  
CONECT    6    8   10                                                       
CONECT    7   10    9   15                                                  
CONECT    8    6   14   13                                                  
CONECT    9    4    7                                                       
CONECT   10    7    6                                                       
CONECT   11    5   13                                                       
CONECT   12    5   14                                                       
CONECT   13   11    8                                                       
CONECT   14    8   12                                                       
CONECT   15    7                                                            
CONECT   16    4   18   19                                                  
CONECT   17    1                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0015411
HETATM    1  C1  UNL     1       7.905  -0.426   0.543  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.406  -0.507   0.790  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.990  -1.138   1.770  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.582   0.146  -0.119  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.168   0.186  -0.052  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.411  -0.269   0.997  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.007  -0.203   0.981  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.314   0.319  -0.082  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.071   0.378  -0.085  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.800   0.913  -1.173  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.283   0.824  -0.837  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.531   1.547   0.306  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.718  -0.589  -0.698  1.00  0.00           C  
HETATM   14  N2  UNL     1      -4.055  -0.842  -0.515  1.00  0.00           N  
HETATM   15  C10 UNL     1      -4.879  -0.581   0.542  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.217   0.836   0.923  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.209  -1.371   0.327  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.070   0.776  -1.136  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.441   0.718  -1.134  1.00  0.00           C  
HETATM   20  H1  UNL     1       8.356  -1.359   0.947  1.00  0.00           H  
HETATM   21  H2  UNL     1       8.028  -0.334  -0.545  1.00  0.00           H  
HETATM   22  H3  UNL     1       8.336   0.454   1.028  1.00  0.00           H  
HETATM   23  H4  UNL     1       6.020   0.667  -0.936  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.884  -0.688   1.874  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.467  -0.586   1.856  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.616   0.307  -2.089  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.489   1.956  -1.379  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.796   1.294  -1.734  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.338   1.080   1.132  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.286  -1.169  -1.594  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.144  -1.085   0.155  1.00  0.00           H  
HETATM   32  H13 UNL     1      -4.464  -1.504  -1.218  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.511  -1.064   1.525  1.00  0.00           H  
HETATM   34  H15 UNL     1      -5.152   1.547   0.088  1.00  0.00           H  
HETATM   35  H16 UNL     1      -6.333   0.859   1.222  1.00  0.00           H  
HETATM   36  H17 UNL     1      -4.663   1.208   1.805  1.00  0.00           H  
HETATM   37  H18 UNL     1      -6.569  -1.070  -0.671  1.00  0.00           H  
HETATM   38  H19 UNL     1      -6.880  -1.085   1.159  1.00  0.00           H  
HETATM   39  H20 UNL     1      -5.926  -2.426   0.414  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.529   1.197  -1.996  1.00  0.00           H  
HETATM   41  H22 UNL     1       4.016   1.082  -1.970  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6    6   19
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9   18
CONECT    9   10
CONECT   10   11   26   27
CONECT   11   12   13   28
CONECT   12   29
CONECT   13   14   30   31
CONECT   14   15   32
CONECT   15   16   17   33
CONECT   16   34   35   36
CONECT   17   37   38   39
CONECT   18   19   19   40
CONECT   19   41
END

HMDB0015411
     RDKit          3D
Practolol
 41 41  0  0  0  0  0  0  0  0999 V2000
    7.9052   -0.4256    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.5070    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -1.1380    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    0.1465   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    0.1862   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -0.2689    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.2028    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.3192   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    0.3784   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    0.9131   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.8239   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.5471    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.5890   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -0.8416   -0.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -0.5813    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.8361    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   -1.3712    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.7764   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    0.7185   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562   -1.3592    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281   -0.3339   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359    0.4542    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.6670   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.6878    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -0.5858    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    0.3073   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.9563   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    1.2936   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.0804    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -1.1694   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.0846    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -1.5035   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0643    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515    1.5466    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333    0.8592    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626    1.2077    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5685   -1.0704   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798   -1.0852    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256   -2.4264    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.1970   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    1.0815   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Practolol	ChEBI
1-(4-Acetamidophenoxy)-3-isopropylamino-2-propanol	ChEBI
4'-(2-Hydroxy-3-(isopropylamino)propoxy)acetanilide	ChEBI
N-(4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide	ChEBI
Practololum	ChEBI
Tocris-0831	HMDB
Eralzdin practolol	HMDB
Practolol, eralzdin	HMDB
Dalzic	HMDB

Chemical Formula

C₁₄H₂₂N₂O₃

Average Molecular Weight

266.3361

Monoisotopic Molecular Weight

266.16304258

IUPAC Name

N-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide

Traditional Name

practolol

CAS Registry Number

6673-35-4

SMILES

CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1

InChI Identifier

InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)

InChI Key

DURULFYMVIFBIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
Phenoxy compound
N-arylamide
Phenol ether
Alkyl aryl ether
Acetamide
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary alcohol (CHEBI:258351 )
secondary amino compound (CHEBI:258351 )
acetamides (CHEBI:258351 )
ethanolamines (CHEBI:258351 )
propanolamine (CHEBI:258351 )

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: HMDB0015411)

Source

Exogenous

Exogenous (HMDB: HMDB0015411)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Practolol Action Pathway (PathBank: SMP0000669)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	134 - 136 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.49 g/L	Not Available
LogP	0.79	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	0.53	ALOGPS
logP	0.83	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	70.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	75.24 m³·mol⁻¹	ChemAxon
Polarizability	30.39 Å³	ChemAxon
Number of Rings	1	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]+	163.01	31661259
DarkChem	[M-H]-	160.01	31661259
DeepCCS	[M+H]+	166.973	30932474
DeepCCS	[M-H]-	164.615	30932474
DeepCCS	[M-2H]-	197.502	30932474
DeepCCS	[M+Na]+	173.066	30932474
AllCCS	[M+H]+	165.4	32859911
AllCCS	[M+H-H2O]+	162.2	32859911
AllCCS	[M+NH4]+	168.4	32859911
AllCCS	[M+Na]+	169.2	32859911
AllCCS	[M-H]-	165.8	32859911
AllCCS	[M+Na-2H]-	166.5	32859911
AllCCS	[M+HCOO]-	167.3	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.	2.98 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7392 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.31 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	182.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	959.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	198.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	243.0 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	308.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	360.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	623.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	108.6 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	688.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	490.8 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	136.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Practolol	CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1	3031.4	Standard polar	33892256
Practolol	CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1	2299.9	Standard non polar	33892256
Practolol	CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1	2379.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Practolol,1TMS,isomer #1	CC(=O)NC1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C)C=C1	2470.7	Semi standard non polar	33892256
Practolol,1TMS,isomer #2	CC(=O)NC1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C)C=C1	2578.6	Semi standard non polar	33892256
Practolol,1TMS,isomer #3	CC(=O)N(C1=CC=C(OCC(O)CNC(C)C)C=C1)[Si](C)(C)C	2278.7	Semi standard non polar	33892256
Practolol,2TMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2245.1	Semi standard non polar	33892256
Practolol,2TMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2330.6	Standard non polar	33892256
Practolol,2TMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2640.8	Standard polar	33892256
Practolol,2TMS,isomer #2	CC(=O)NC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1	2632.9	Semi standard non polar	33892256
Practolol,2TMS,isomer #2	CC(=O)NC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1	2429.1	Standard non polar	33892256
Practolol,2TMS,isomer #2	CC(=O)NC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1	2899.7	Standard polar	33892256
Practolol,2TMS,isomer #3	CC(=O)N(C1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2408.3	Semi standard non polar	33892256
Practolol,2TMS,isomer #3	CC(=O)N(C1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2456.9	Standard non polar	33892256
Practolol,2TMS,isomer #3	CC(=O)N(C1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2768.0	Standard polar	33892256
Practolol,3TMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2449.2	Semi standard non polar	33892256
Practolol,3TMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2446.2	Standard non polar	33892256
Practolol,3TMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2553.0	Standard polar	33892256
Practolol,1TBDMS,isomer #1	CC(=O)NC1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C(C)(C)C)C=C1	2723.6	Semi standard non polar	33892256
Practolol,1TBDMS,isomer #2	CC(=O)NC1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C(C)(C)C)C=C1	2831.1	Semi standard non polar	33892256
Practolol,1TBDMS,isomer #3	CC(=O)N(C1=CC=C(OCC(O)CNC(C)C)C=C1)[Si](C)(C)C(C)(C)C	2513.3	Semi standard non polar	33892256
Practolol,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2680.3	Semi standard non polar	33892256
Practolol,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2765.3	Standard non polar	33892256
Practolol,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CNC(C)C)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2838.5	Standard polar	33892256
Practolol,2TBDMS,isomer #2	CC(=O)NC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3115.8	Semi standard non polar	33892256
Practolol,2TBDMS,isomer #2	CC(=O)NC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	2859.2	Standard non polar	33892256
Practolol,2TBDMS,isomer #2	CC(=O)NC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3045.9	Standard polar	33892256
Practolol,2TBDMS,isomer #3	CC(=O)N(C1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2872.3	Semi standard non polar	33892256
Practolol,2TBDMS,isomer #3	CC(=O)N(C1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2869.0	Standard non polar	33892256
Practolol,2TBDMS,isomer #3	CC(=O)N(C1=CC=C(OCC(O)CN(C(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2933.7	Standard polar	33892256
Practolol,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3121.0	Semi standard non polar	33892256
Practolol,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3050.2	Standard non polar	33892256
Practolol,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2842.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Practolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zml-9830000000-ea1c4745a41801c72556	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Practolol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9131000000-dcefea3dc328117707fb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Practolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Practolol LC-ESI-qTof , Positive-QTOF	splash10-00dm-3900000000-6e93acc67e2905952d4e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Practolol , positive-QTOF	splash10-00dm-3900000000-6e93acc67e2905952d4e	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 10V, Positive-QTOF	splash10-01b9-1290000000-650ef969294a86052e2d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 20V, Positive-QTOF	splash10-00di-6590000000-1d90f501cf7cefbcbf8d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 40V, Positive-QTOF	splash10-05fr-9400000000-bac5f48d64374f54e8ee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 10V, Negative-QTOF	splash10-014i-2590000000-4cb5d88a3ec166fe39b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 20V, Negative-QTOF	splash10-0zfr-1910000000-1f655397794606d20b8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 40V, Negative-QTOF	splash10-0a59-2900000000-7641599fadbcb998929f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 10V, Positive-QTOF	splash10-014i-0090000000-cd2fc9bd24e586d50950	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 20V, Positive-QTOF	splash10-014i-3590000000-a6a0c8d9bf31c32a7bdd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 40V, Positive-QTOF	splash10-0ab9-9200000000-9f746c858d33adf0aeb9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 10V, Negative-QTOF	splash10-0gb9-0490000000-8b501e32c9e107a08117	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 20V, Negative-QTOF	splash10-0udi-1900000000-a1c34b11915fee36da72	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Practolol 40V, Negative-QTOF	splash10-053r-1900000000-c13f53a6e1c983e30b55	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Practolol Action Pathway		Not Available

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 DB01297	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01297	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01297

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4715

KEGG Compound ID

C11696

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Practolol

METLIN ID

Not Available

PubChem Compound

4883

PDB ID

Not Available

ChEBI ID

258351

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. Beta-1 adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. This receptor binds epinephrine and norepinephrine with approximately equal affinity
Gene Name:: ADRB1
Uniprot ID:: P08588
Molecular weight:: 51322.1

References

Abrahamsson T: The beta 1- and beta 2-adrenoceptor stimulatory effects of alprenolol, oxprenolol and pindolol: a study in the isolated right atrium and uterus of the rat. Br J Pharmacol. 1986 Apr;87(4):657-64. [PubMed:2871880 ]
Keyrilainen O, Uusitalo A: A comparative study of three beta 1-adrenoreceptor blocking drugs with different degree of intrinsic stimulating activity (metoprolol, practolol and H 87/07) in patients with angina pectoris. Ann Clin Res. 1978 Aug;10(4):185-90. [PubMed:30388 ]
Saarnivaara L, Lindgren L, Hynynen M: Effects of practolol and metoprolol on QT interval, heart rate and arterial pressure during induction of anaesthesia. Acta Anaesthesiol Scand. 1984 Dec;28(6):644-8. [PubMed:6524278 ]
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 Practolol (HMDB0015411)

MOL for HMDB0015411 (Practolol)

3D MOL for HMDB0015411 (Practolol)

3D SDF for HMDB0015411 (Practolol)

3D-SDF for HMDB0015411 (Practolol)

PDB for HMDB0015411 (Practolol)

3D PDB for HMDB0015411 (Practolol)

SMILES for HMDB0015411 (Practolol)

INCHI for HMDB0015411 (Practolol)

Structure for HMDB0015411 (Practolol)

3D Structure for HMDB0015411 (Practolol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References