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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015453

Secondary Accession Numbers

HMDB15453

Metabolite Identification

Common Name

Procaterol

Description

Procaterol, also known as pro-air, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Procaterol is a drug which is used for the treatment of asthma and chronic obstructive pulmonary disease (copd). Based on a literature review very few articles have been published on Procaterol.

Structure

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

HMDB0015453
     RDKit          3D
Procaterol
 43 44  0  0  0  0  0  0  0  0999 V2000
    2.0598   -1.5852    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.5357   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.1772   -0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3246    0.7224   -0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.5664   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.7430   -2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.7133   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    0.3259    0.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2364    0.2831    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.1702   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -1.0935   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.6009   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -1.1721   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -1.7224   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774   -0.2659   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.1583    0.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016    1.0617    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    1.4470    1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.5780    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    1.1545    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.2398    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -2.0855    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.6004    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -2.2119    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -1.7520   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -2.3757   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -0.2327   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    1.1375    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -0.3584   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.0594   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.4810   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.8113   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    1.6931    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    1.6411   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    2.6960   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.4607    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -0.3622    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.4691   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -2.3253   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -1.5683   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.2043    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450    2.3127    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    1.5831    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 10  1  0
 21 15  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
M  END

1366
  Mrv0541 02231215242D          

 21 22  0  0  1  0            999 V2000
    4.5080    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -1.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 17  1  0  0  0  0
  3 21  2  0  0  0  0
  6  4  1  6  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015453

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1

> <INCHI_KEY>
FKNXQNWAXFXVNW-BLLLJJGKSA-N

> <FORMULA>
C16H22N2O3

> <MOLECULAR_WEIGHT>
290.3575

> <EXACT_MASS>
290.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.690534184310707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.8841294780789967

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.85214184838265

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.519182500786261

> <JCHEM_PKA_STRONGEST_BASIC>
9.88406214069453

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
84.5808

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Pro-Air

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015453
     RDKit          3D
Procaterol
 43 44  0  0  0  0  0  0  0  0999 V2000
    2.0598   -1.5852    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.5357   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.1772   -0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3246    0.7224   -0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.5664   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.7430   -2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.7133   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    0.3259    0.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2364    0.2831    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.1702   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -1.0935   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.6009   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -1.1721   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -1.7224   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774   -0.2659   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.1583    0.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016    1.0617    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    1.4470    1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.5780    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    1.1545    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.2398    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -2.0855    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.6004    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -2.2119    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -1.7520   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -2.3757   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -0.2327   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    1.1375    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -0.3584   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.0594   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.4810   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.8113   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    1.6931    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    1.6411   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    2.6960   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.4607    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -0.3622    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.4691   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -2.3253   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -1.5683   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.2043    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450    2.3127    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    1.5831    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 10  1  0
 21 15  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1366                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415   1.779   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081  -5.151   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      12.518  -3.649   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.748   3.319   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       9.792  -3.665   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.748   1.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   1.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   1.009   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -0.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   4.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415  -1.301   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   1.779   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748  -1.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415  -2.841   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   5.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080   3.319   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -3.611   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.792  -0.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.748  -2.841   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.187  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.187  -2.873   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   21                                                            
CONECT    4    6   10                                                       
CONECT    5   14   21                                                       
CONECT    6    4    7    8                                                  
CONECT    7    1    6    9                                                  
CONECT    8    6   12                                                       
CONECT    9    7   11   13                                                  
CONECT   10    4   15   16                                                  
CONECT   11    9   14   18                                                  
CONECT   12    8                                                            
CONECT   13    9   19                                                       
CONECT   14    5   11   17                                                  
CONECT   15   10                                                            
CONECT   16   10                                                            
CONECT   17    2   14   19                                                  
CONECT   18   11   20                                                       
CONECT   19   13   17                                                       
CONECT   20   18   21                                                       
CONECT   21    3    5   20                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0015453
HETATM    1  C1  UNL     1       2.060  -1.585   1.473  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.743  -1.536  -0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.256  -0.177  -0.447  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.325   0.722  -0.103  1.00  0.00           N  
HETATM    5  C4  UNL     1       3.568   0.566  -0.722  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.566   0.743  -2.222  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.459   1.713  -0.195  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.026   0.326   0.225  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.236   0.283   1.591  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.255  -0.170  -0.255  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.324  -1.094  -1.275  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.537  -1.601  -1.754  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.729  -1.172  -1.195  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.879  -1.722  -1.725  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.677  -0.266  -0.195  1.00  0.00           C  
HETATM   16  N2  UNL     1      -4.837   0.158   0.343  1.00  0.00           N  
HETATM   17  C13 UNL     1      -4.902   1.062   1.334  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.007   1.447   1.826  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.728   1.578   1.823  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.508   1.155   1.283  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.463   0.240   0.282  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.285  -2.085   2.075  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.340  -0.600   1.891  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.992  -2.212   1.646  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.689  -1.752  -0.547  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.073  -2.376  -0.299  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.144  -0.233  -1.559  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.275   1.138   0.827  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.092  -0.358  -0.474  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.890   0.059  -2.742  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.601   0.481  -2.565  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.417   1.811  -2.480  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.489   1.693   0.913  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.476   1.641  -0.591  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.035   2.696  -0.480  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.066   1.461   0.018  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.334  -0.362   2.072  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.454  -1.469  -1.773  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.535  -2.325  -2.557  1.00  0.00           H  
HETATM   40  H19 UNL     1      -5.818  -1.568  -1.489  1.00  0.00           H  
HETATM   41  H20 UNL     1      -5.754  -0.204   0.005  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.745   2.313   2.626  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.616   1.583   1.676  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4    8   27
CONECT    4    5   28
CONECT    5    6    7   29
CONECT    6   30   31   32
CONECT    7   33   34   35
CONECT    8    9   10   36
CONECT    9   37
CONECT   10   11   11   21
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14   15
CONECT   14   40
CONECT   15   16   21   21
CONECT   16   17   41
CONECT   17   18   18   19
CONECT   19   20   20   42
CONECT   20   21   43
END

HMDB0015453
     RDKit          3D
Procaterol
 43 44  0  0  0  0  0  0  0  0999 V2000
    2.0598   -1.5852    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.5357   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.1772   -0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3246    0.7224   -0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.5664   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.7430   -2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.7133   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    0.3259    0.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2364    0.2831    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.1702   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -1.0935   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.6009   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -1.1721   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -1.7224   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774   -0.2659   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.1583    0.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016    1.0617    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    1.4470    1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.5780    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    1.1545    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.2398    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -2.0855    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.6004    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -2.2119    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -1.7520   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -2.3757   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -0.2327   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    1.1375    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -0.3584   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.0594   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.4810   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.8113   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    1.6931    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    1.6411   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    2.6960   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.4607    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -0.3622    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.4691   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -2.3253   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -1.5683   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.2043    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450    2.3127    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    1.5831    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 10  1  0
 21 15  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R,s)-(+-)-8-hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone	HMDB
Pro-air	HMDB
Procaterol hydrochloride	HMDB
Procaterol monohydrochloride	HMDB
Procaterol monohydrochloride, (r,s)-(-)-isomer	HMDB
Hydrochloride, procaterol	HMDB
Procaterol monohydrochloride, (r,s)-(+)-isomer	HMDB
Procaterol, (r,r)-(+-)-isomer	HMDB
Pro air	HMDB
ProAir	HMDB
Monohydrochloride, procaterol	HMDB
Procaterol monohydrochloride, (r,r)-(+)-isomer	HMDB
Procaterol monohydrochloride, (r,r)-(+-)-isomer	HMDB
Procaterol monohydrochloride, (r,r)-(-)-isomer	HMDB
Procaterol, (r,s)-(-)-isomer	HMDB
Procaterol	MeSH

Chemical Formula

C₁₆H₂₂N₂O₃

Average Molecular Weight

290.3575

Monoisotopic Molecular Weight

290.16304258

IUPAC Name

8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one

Traditional Name

Pro-Air

CAS Registry Number

72332-33-3

SMILES

CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

InChI Identifier

InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1

InChI Key

FKNXQNWAXFXVNW-BLLLJJGKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
8-hydroxyquinoline
Dihydroquinoline
1-hydroxy-2-unsubstituted benzenoid
Pyridinone
Aralkylamine
Pyridine
Benzenoid
Heteroaromatic compound
1,2-aminoalcohol
Lactam
Secondary alcohol
Azacycle
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic oxide
Aromatic alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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: HMDB0015453)

Source

Exogenous

Exogenous (HMDB: HMDB0015453)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.33 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	1.28	ALOGPS
logP	0.88	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	9.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.58 m³·mol⁻¹	ChemAxon
Polarizability	31.69 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]+	168.991	31661259
DarkChem	[M-H]-	169.233	31661259
DeepCCS	[M+H]+	177.864	30932474
DeepCCS	[M-H]-	175.489	30932474
DeepCCS	[M-2H]-	209.798	30932474
DeepCCS	[M+Na]+	185.893	30932474
AllCCS	[M+H]+	170.8	32859911
AllCCS	[M+H-H2O]+	167.4	32859911
AllCCS	[M+NH4]+	173.9	32859911
AllCCS	[M+Na]+	174.8	32859911
AllCCS	[M-H]-	173.2	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	173.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.56 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8866 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.12 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	120.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	796.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	106.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	290.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	427.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	614.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	259.6 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	732.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	171.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	457.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	547.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	75.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Procaterol	CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	3791.7	Standard polar	33892256
Procaterol	CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	2617.8	Standard non polar	33892256
Procaterol	CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	2650.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Procaterol,1TMS,isomer #1	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)[NH]2	2484.7	Semi standard non polar	33892256
Procaterol,1TMS,isomer #2	CC[C@H](NC(C)C)[C@H](O)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)[NH]2	2504.1	Semi standard non polar	33892256
Procaterol,1TMS,isomer #3	CC[C@@H]([C@H](O)C1=CC=C(O)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C	2623.6	Semi standard non polar	33892256
Procaterol,1TMS,isomer #4	CC[C@H](NC(C)C)[C@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C	2554.7	Semi standard non polar	33892256
Procaterol,2TMS,isomer #1	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)[NH]2	2478.2	Semi standard non polar	33892256
Procaterol,2TMS,isomer #2	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C	2590.4	Semi standard non polar	33892256
Procaterol,2TMS,isomer #3	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C	2514.3	Semi standard non polar	33892256
Procaterol,2TMS,isomer #4	CC[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C	2561.2	Semi standard non polar	33892256
Procaterol,2TMS,isomer #5	CC[C@H](NC(C)C)[C@H](O)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C	2579.7	Semi standard non polar	33892256
Procaterol,2TMS,isomer #6	CC[C@@H]([C@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2625.5	Semi standard non polar	33892256
Procaterol,3TMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C	2613.4	Semi standard non polar	33892256
Procaterol,3TMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C	2755.9	Standard non polar	33892256
Procaterol,3TMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C	2861.8	Standard polar	33892256
Procaterol,3TMS,isomer #2	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C	2589.9	Semi standard non polar	33892256
Procaterol,3TMS,isomer #2	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C	2712.3	Standard non polar	33892256
Procaterol,3TMS,isomer #2	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C	2743.2	Standard polar	33892256
Procaterol,3TMS,isomer #3	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2673.3	Semi standard non polar	33892256
Procaterol,3TMS,isomer #3	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2817.4	Standard non polar	33892256
Procaterol,3TMS,isomer #3	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2820.4	Standard polar	33892256
Procaterol,3TMS,isomer #4	CC[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2674.7	Semi standard non polar	33892256
Procaterol,3TMS,isomer #4	CC[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2803.2	Standard non polar	33892256
Procaterol,3TMS,isomer #4	CC[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2917.7	Standard polar	33892256
Procaterol,4TMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2760.0	Semi standard non polar	33892256
Procaterol,4TMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2785.8	Standard non polar	33892256
Procaterol,4TMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C)N(C(C)C)[Si](C)(C)C	2677.5	Standard polar	33892256
Procaterol,1TBDMS,isomer #1	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)[NH]2	2718.0	Semi standard non polar	33892256
Procaterol,1TBDMS,isomer #2	CC[C@H](NC(C)C)[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)[NH]2	2732.9	Semi standard non polar	33892256
Procaterol,1TBDMS,isomer #3	CC[C@@H]([C@H](O)C1=CC=C(O)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C(C)(C)C	2899.3	Semi standard non polar	33892256
Procaterol,1TBDMS,isomer #4	CC[C@H](NC(C)C)[C@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C	2769.8	Semi standard non polar	33892256
Procaterol,2TBDMS,isomer #1	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)[NH]2	2905.5	Semi standard non polar	33892256
Procaterol,2TBDMS,isomer #2	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C(C)(C)C	3105.1	Semi standard non polar	33892256
Procaterol,2TBDMS,isomer #3	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C	2933.7	Semi standard non polar	33892256
Procaterol,2TBDMS,isomer #4	CC[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C(C)(C)C	3095.0	Semi standard non polar	33892256
Procaterol,2TBDMS,isomer #5	CC[C@H](NC(C)C)[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C	3033.6	Semi standard non polar	33892256
Procaterol,2TBDMS,isomer #6	CC[C@@H]([C@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3094.8	Semi standard non polar	33892256
Procaterol,3TBDMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C(C)(C)C	3291.6	Semi standard non polar	33892256
Procaterol,3TBDMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C(C)(C)C	3333.4	Standard non polar	33892256
Procaterol,3TBDMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)[NH]2)N(C(C)C)[Si](C)(C)C(C)(C)C	3155.6	Standard polar	33892256
Procaterol,3TBDMS,isomer #2	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C	3182.1	Semi standard non polar	33892256
Procaterol,3TBDMS,isomer #2	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C	3265.1	Standard non polar	33892256
Procaterol,3TBDMS,isomer #2	CC[C@H](NC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C	3047.3	Standard polar	33892256
Procaterol,3TBDMS,isomer #3	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3334.0	Semi standard non polar	33892256
Procaterol,3TBDMS,isomer #3	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3353.4	Standard non polar	33892256
Procaterol,3TBDMS,isomer #3	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3073.0	Standard polar	33892256
Procaterol,3TBDMS,isomer #4	CC[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3364.8	Semi standard non polar	33892256
Procaterol,3TBDMS,isomer #4	CC[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3348.9	Standard non polar	33892256
Procaterol,3TBDMS,isomer #4	CC[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3149.7	Standard polar	33892256
Procaterol,4TBDMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3577.0	Semi standard non polar	33892256
Procaterol,4TBDMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3456.2	Standard non polar	33892256
Procaterol,4TBDMS,isomer #1	CC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C)N(C(C)C)[Si](C)(C)C(C)(C)C	3067.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Procaterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-9850000000-0e0d38f482ffc8f878ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Procaterol GC-MS (2 TMS) - 70eV, Positive	splash10-0l1i-9207500000-609de6c83961abc63757	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Procaterol 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 - Procaterol 10V, Positive-QTOF	splash10-00dl-0090000000-45681fdc7f6d9b3d4862	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 20V, Positive-QTOF	splash10-00ec-1190000000-e120aada9eb63ff0affe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 40V, Positive-QTOF	splash10-08fu-9730000000-393abf96681437f84331	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 10V, Negative-QTOF	splash10-000i-0090000000-63f9f3f6d3958d1cd1a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 20V, Negative-QTOF	splash10-00dr-1290000000-1b41d382c48f8cb528e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 40V, Negative-QTOF	splash10-0a4l-9530000000-20aca0ea8fe59790ce92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 10V, Positive-QTOF	splash10-0006-0090000000-a6b51079c6e0ef413457	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 20V, Positive-QTOF	splash10-01qc-2290000000-b724cd9230b3ba331a71	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 40V, Positive-QTOF	splash10-08fu-9430000000-ec4f9cd1f52b26ae03b2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 10V, Negative-QTOF	splash10-000i-0090000000-8beee817dd5108cbf1de	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 20V, Negative-QTOF	splash10-022i-1590000000-a2f858e4c7acfd741391	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procaterol 40V, Negative-QTOF	splash10-01q4-9420000000-ab3184de9bec1620ddbb	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 DB01366	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01366	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01366

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

599984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Procaterol

METLIN ID

Not Available

PubChem Compound

688561

PDB ID

Not Available

ChEBI ID

1002414

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-2 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. The beta-2-adrenergic receptor binds epinephrine with an approximately 30-fold greater affinity than it does norepinephrine
Gene Name:: ADRB2
Uniprot ID:: P07550
Molecular weight:: 46458.3

References

Kobayashi M, Kishimoto N, Ohnishi H, Tada S, Ueda N, Kamei T, Fujita J, Taguchi H: [beta 2-adrenoceptor polymorphism and effect of inhaled beta 2-stimulant (procaterol) on airway resistance measured by body plethysmography in healthy volunteers]. Nihon Kokyuki Gakkai Zasshi. 2002 Aug;40(8):637-43. [PubMed:12428391 ]
Yamasaki Y, Kishimoto N, Ohnishi H, Fujita J, Kobayashi M, Kamei T, Tada S, Ueda N: [Beta 2-adrenoceptor polymorphism and effects of inhaled beta 2-stimulant (procaterol) and an anti-cholinergic drug (oxitropium) on the airway resistance]. Nihon Kokyuki Gakkai Zasshi. 2004 Mar;42(3):239-46. [PubMed:15069780 ]
Noguchi K, Ojiri Y, Chibana T, Moromizato H, Sakanashi M: Cardiac effects of beta-2 adrenoceptor stimulation with intracoronary procaterol in the absence and presence of regional myocardial ischemia in dogs. J Pharmacol Exp Ther. 1991 Nov;259(2):732-7. [PubMed:1682484 ]
Aizawa H, Inoue H, Ikeda T, Hirose T, Ito Y: Effects of procaterol, a beta-2-adrenoceptor stimulant, on neuroeffector transmission in human bronchial tissue. Respiration. 1991;58(3-4):163-6. [PubMed:1684063 ]
Brodde OE, Daul A, Michel-Reher M, Boomsma F, Man in 't Veld AJ, Schlieper P, Michel MC: Agonist-induced desensitization of beta-adrenoceptor function in humans. Subtype-selective reduction in beta 1- or beta 2-adrenoceptor-mediated physiological effects by xamoterol or procaterol. Circulation. 1990 Mar;81(3):914-21. [PubMed:1968366 ]
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 Procaterol (HMDB0015453)

MOL for HMDB0015453 (Procaterol)

3D MOL for HMDB0015453 (Procaterol)

3D SDF for HMDB0015453 (Procaterol)

3D-SDF for HMDB0015453 (Procaterol)

PDB for HMDB0015453 (Procaterol)

3D PDB for HMDB0015453 (Procaterol)

SMILES for HMDB0015453 (Procaterol)

INCHI for HMDB0015453 (Procaterol)

Structure for HMDB0015453 (Procaterol)

3D Structure for HMDB0015453 (Procaterol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References