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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

HMDB0014954

Secondary Accession Numbers

HMDB14954

Metabolite Identification

Common Name

Orciprenaline

Description

Orciprenaline is only found in individuals that have used or taken this drug. It is a beta-adrenergic agonist used in the treatment of asthma and bronchospasms. [PubChem]Orciprenaline is a moderately selective beta(2)-adrenergic agonist that stimulates receptors of the smooth muscle in the lungs, uterus, and vasculature supplying skeletal muscle, with minimal or no effect on alpha-adrenergic receptors. Intracellularly, the actions of orciprenaline are mediated by cAMP, the production of which is augmented by beta stimulation. The drug is believed to work by activating adenylate cyclase, the enzyme responsible for producing the cellular mediator cAMP.

Structure

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

HMDB0014954
     RDKit          3D
Orciprenaline
 32 32  0  0  0  0  0  0  0  0999 V2000
    2.7359    1.1169   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -0.3925   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -0.5853   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -0.8454   -0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -0.5981    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.9973    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -0.6941    2.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.3073    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.9884   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.3962   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -1.1070   -1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.9431   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.6841    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    3.0459    0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    1.0263    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    1.2819    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.4955   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    1.6076   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.9050    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -1.5274   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.6143   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.2822   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.8276   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -1.2278    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    0.4427    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -2.0918    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.4415    3.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -2.0323   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -1.1312   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    1.4454   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    3.7667    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.5723    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
M  END

816
  Mrv0541 02231215012D          

 15 15  0  0  1  0            999 V2000
    2.3645    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014954

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3

> <INCHI_KEY>
LMOINURANNBYCM-UHFFFAOYSA-N

> <FORMULA>
C11H17NO3

> <MOLECULAR_WEIGHT>
211.2576

> <EXACT_MASS>
211.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.117284866658096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
0.21496194252848475

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.627070956773537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.841109366566029

> <JCHEM_PKA_STRONGEST_BASIC>
9.697472368974447

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.397700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orciprenaline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014954
     RDKit          3D
Orciprenaline
 32 32  0  0  0  0  0  0  0  0999 V2000
    2.7359    1.1169   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -0.3925   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -0.5853   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -0.8454   -0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -0.5981    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.9973    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -0.6941    2.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.3073    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.9884   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.3962   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -1.1070   -1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.9431   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.6841    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    3.0459    0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    1.0263    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    1.2819    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.4955   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    1.6076   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.9050    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -1.5274   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.6143   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.2822   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.8276   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -1.2278    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    0.4427    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -2.0918    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.4415    3.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -2.0323   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -1.1312   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    1.4454   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    3.7667    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.5723    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 816                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.414   1.247   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.080  -4.143   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.415  -4.143   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.081   2.787   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.748   0.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   1.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415   3.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748  -1.063   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   5.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.748   2.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081  -1.833   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -1.833   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -3.373   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081  -3.373   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.748  -4.143   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    6    7                                                       
CONECT    5    1    6    8                                                  
CONECT    6    4    5                                                       
CONECT    7    4    9   10                                                  
CONECT    8    5   11   12                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8   14                                                       
CONECT   12    8   13                                                       
CONECT   13    2   12   15                                                  
CONECT   14    3   11   15                                                  
CONECT   15   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0014954
HETATM    1  C1  UNL     1       2.736   1.117  -0.343  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.690  -0.393  -0.598  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.914  -0.585  -2.083  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.331  -0.845  -0.264  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.121  -0.598   1.141  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.252  -0.997   1.619  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.283  -0.694   2.998  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.332  -0.307   0.898  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.102  -0.988  -0.022  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.129  -0.396  -0.730  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.907  -1.107  -1.665  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.373   0.943  -0.485  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.637   1.684   0.425  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.924   3.046   0.640  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.627   1.026   1.095  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.134   1.282   0.676  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.717   1.495  -0.482  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.360   1.608  -1.137  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.456  -0.905   0.012  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.426  -1.527  -2.451  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.001  -0.614  -2.304  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.421   0.282  -2.594  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.237  -1.828  -0.530  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.882  -1.228   1.689  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.355   0.443   1.397  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.368  -2.092   1.520  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.708  -1.441   3.505  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.879  -2.032  -0.183  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.605  -1.131  -2.627  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.166   1.445  -1.018  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.462   3.767   0.081  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.026   1.572   1.818  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   23
CONECT    5    6   24   25
CONECT    6    7    8   26
CONECT    7   27
CONECT    8    9    9   15
CONECT    9   10   28
CONECT   10   11   12   12
CONECT   11   29
CONECT   12   13   30
CONECT   13   14   15   15
CONECT   14   31
CONECT   15   32
END

HMDB0014954
     RDKit          3D
Orciprenaline
 32 32  0  0  0  0  0  0  0  0999 V2000
    2.7359    1.1169   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -0.3925   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -0.5853   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -0.8454   -0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -0.5981    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.9973    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -0.6941    2.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.3073    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.9884   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.3962   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -1.1070   -1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.9431   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.6841    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    3.0459    0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    1.0263    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    1.2819    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.4955   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    1.6076   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.9050    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -1.5274   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.6143   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.2822   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.8276   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -1.2278    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    0.4427    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -2.0918    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.4415    3.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -2.0323   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -1.1312   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    1.4454   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    3.7667    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.5723    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Metaproterenol	Kegg
Metaproterenol sulfate	HMDB
Orciprenaline sulfate	HMDB
Alupent	HMDB
Astmopent	HMDB
Metaprel	HMDB
Alotec	HMDB
Boehringer ingelheim brand OF metaproterenol sulfate	HMDB
GSK Brand OF metaproterenol sulfate	HMDB
Novartis brand OF metaproterenol sulfate	HMDB
Metaproterenol polistirex	HMDB
Polistirex, metaproterenol	HMDB
Orciprenaline	KEGG

Chemical Formula

C₁₁H₁₇NO₃

Average Molecular Weight

211.2576

Monoisotopic Molecular Weight

211.120843415

IUPAC Name

5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol

Traditional Name

orciprenaline

CAS Registry Number

586-06-1

SMILES

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

InChI Identifier

InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3

InChI Key

LMOINURANNBYCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Aromatic alcohol
Alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylethanolamines (CHEBI:6792 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	100 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.92 g/L	Not Available
LogP	1	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	149.923	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000725

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.92 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	0.21	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.4 m³·mol⁻¹	ChemAxon
Polarizability	23.12 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]+	148.669	31661259
DarkChem	[M-H]-	146.78	31661259
DeepCCS	[M+H]+	148.388	30932474
DeepCCS	[M-H]-	146.03	30932474
DeepCCS	[M-2H]-	180.462	30932474
DeepCCS	[M+Na]+	155.12	30932474
AllCCS	[M+H]+	149.4	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	154.0	32859911
AllCCS	[M-H]-	149.5	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Orciprenaline	CC(C)NCC(O)C1=CC(O)=CC(O)=C1	3358.9	Standard polar	33892256
Orciprenaline	CC(C)NCC(O)C1=CC(O)=CC(O)=C1	1892.2	Standard non polar	33892256
Orciprenaline	CC(C)NCC(O)C1=CC(O)=CC(O)=C1	2095.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Orciprenaline,1TMS,isomer #1	CC(C)NCC(O[Si](C)(C)C)C1=CC(O)=CC(O)=C1	2035.6	Semi standard non polar	33892256
Orciprenaline,1TMS,isomer #2	CC(C)NCC(O)C1=CC(O)=CC(O[Si](C)(C)C)=C1	2038.7	Semi standard non polar	33892256
Orciprenaline,1TMS,isomer #3	CC(C)N(CC(O)C1=CC(O)=CC(O)=C1)[Si](C)(C)C	2179.2	Semi standard non polar	33892256
Orciprenaline,2TMS,isomer #1	CC(C)NCC(O[Si](C)(C)C)C1=CC(O)=CC(O[Si](C)(C)C)=C1	1995.6	Semi standard non polar	33892256
Orciprenaline,2TMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C)C1=CC(O)=CC(O)=C1)[Si](C)(C)C	2196.1	Semi standard non polar	33892256
Orciprenaline,2TMS,isomer #3	CC(C)NCC(O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2008.3	Semi standard non polar	33892256
Orciprenaline,2TMS,isomer #4	CC(C)N(CC(O)C1=CC(O)=CC(O[Si](C)(C)C)=C1)[Si](C)(C)C	2115.1	Semi standard non polar	33892256
Orciprenaline,3TMS,isomer #1	CC(C)NCC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	1896.0	Semi standard non polar	33892256
Orciprenaline,3TMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C)C1=CC(O)=CC(O[Si](C)(C)C)=C1)[Si](C)(C)C	2126.5	Semi standard non polar	33892256
Orciprenaline,3TMS,isomer #3	CC(C)N(CC(O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)[Si](C)(C)C	2111.3	Semi standard non polar	33892256
Orciprenaline,4TMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)[Si](C)(C)C	2133.7	Semi standard non polar	33892256
Orciprenaline,4TMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)[Si](C)(C)C	2120.2	Standard non polar	33892256
Orciprenaline,4TMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)[Si](C)(C)C	2037.3	Standard polar	33892256
Orciprenaline,1TBDMS,isomer #1	CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(O)=C1	2293.4	Semi standard non polar	33892256
Orciprenaline,1TBDMS,isomer #2	CC(C)NCC(O)C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2257.8	Semi standard non polar	33892256
Orciprenaline,1TBDMS,isomer #3	CC(C)N(CC(O)C1=CC(O)=CC(O)=C1)[Si](C)(C)C(C)(C)C	2423.4	Semi standard non polar	33892256
Orciprenaline,2TBDMS,isomer #1	CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2441.4	Semi standard non polar	33892256
Orciprenaline,2TBDMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(O)=C1)[Si](C)(C)C(C)(C)C	2666.7	Semi standard non polar	33892256
Orciprenaline,2TBDMS,isomer #3	CC(C)NCC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	2491.4	Semi standard non polar	33892256
Orciprenaline,2TBDMS,isomer #4	CC(C)N(CC(O)C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2622.8	Semi standard non polar	33892256
Orciprenaline,3TBDMS,isomer #1	CC(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	2618.6	Semi standard non polar	33892256
Orciprenaline,3TBDMS,isomer #2	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2841.3	Semi standard non polar	33892256
Orciprenaline,3TBDMS,isomer #3	CC(C)N(CC(O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2843.3	Semi standard non polar	33892256
Orciprenaline,4TBDMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3028.6	Semi standard non polar	33892256
Orciprenaline,4TBDMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2855.9	Standard non polar	33892256
Orciprenaline,4TBDMS,isomer #1	CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2489.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-9600000000-b4e8dd229c64b2af4dce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4193300000-81fc9fbadc8e2d709f50	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orciprenaline GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	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 - Orciprenaline 10V, Positive-QTOF	splash10-01ox-0940000000-a9047e3b526f86577693	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 20V, Positive-QTOF	splash10-0udu-0900000000-868a11c3d6d08ea321fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 40V, Positive-QTOF	splash10-0gw3-6900000000-fe061d57e0d38c97c225	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 10V, Negative-QTOF	splash10-03di-1390000000-d403916a9143a32308a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 20V, Negative-QTOF	splash10-08fu-4940000000-4293747dec818671ef7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 40V, Negative-QTOF	splash10-0a4i-8900000000-0f1fab8743d30005de58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 10V, Positive-QTOF	splash10-01ox-0940000000-0b28b3e47c9b817ae2f4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 20V, Positive-QTOF	splash10-0udi-0900000000-1ff110569bae58316379	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 40V, Positive-QTOF	splash10-0079-8900000000-595842adba022cbf689e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 10V, Negative-QTOF	splash10-03di-0090000000-f0203d0d15365b0c0653	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 20V, Negative-QTOF	splash10-03dr-1940000000-b0282c206ac87f3e521d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orciprenaline 40V, Negative-QTOF	splash10-0a4l-5900000000-75dbc2f3282518d479a4	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00816	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00816	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00816

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3944

KEGG Compound ID

C07144

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Orciprenaline

METLIN ID

Not Available

PubChem Compound

4086

PDB ID

Not Available

ChEBI ID

83329

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

Kimura M, Ogihara M: Stimulation by transforming growth factor-alpha of DNA synthesis and proliferation of adult rat hepatocytes in primary cultures: modulation by alpha- and beta-adrenoceptor agonists. J Pharmacol Exp Ther. 1999 Oct;291(1):171-80. [PubMed:10490901 ]
Gelmont DM, Balmes JR, Yee A: Hypokalemia induced by inhaled bronchodilators. Chest. 1988 Oct;94(4):763-6. [PubMed:3168573 ]
Fitch KD: The use of anti-asthmatic drugs. Do they affect sports performance? Sports Med. 1986 Mar-Apr;3(2):136-50. [PubMed:2870555 ]
Singh H, Linas S: Beta 2-adrenergic function in cultured rat proximal tubule epithelial cells. Am J Physiol. 1996 Jul;271(1 Pt 2):F71-7. [PubMed:8760245 ]
Hu DN, Woodward DF, McCormick SA: Influence of autonomic neurotransmitters on human uveal melanocytes in vitro. Exp Eye Res. 2000 Sep;71(3):217-24. [PubMed:10973730 ]
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 Orciprenaline (HMDB0014954)

MOL for HMDB0014954 (Orciprenaline)

3D MOL for HMDB0014954 (Orciprenaline)

3D SDF for HMDB0014954 (Orciprenaline)

3D-SDF for HMDB0014954 (Orciprenaline)

PDB for HMDB0014954 (Orciprenaline)

3D PDB for HMDB0014954 (Orciprenaline)

SMILES for HMDB0014954 (Orciprenaline)

INCHI for HMDB0014954 (Orciprenaline)

Structure for HMDB0014954 (Orciprenaline)

3D Structure for HMDB0014954 (Orciprenaline)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References