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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 20:58:53 UTC

Update Date

2021-09-22 20:58:53 UTC

HMDB ID

HMDB0301773

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ractopamine hydrochloride

Description

Ractopamine hydrochloride, also known as ractopamine, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Ractopamine hydrochloride is a drug. Based on a literature review a significant number of articles have been published on Ractopamine hydrochloride.

Structure

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

HMDB0301773
     RDKit          3D
Ractopamine hydrochloride
 47 47  0  0  0  0  0  0  0  0999 V2000
   -0.2026    1.9365   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.0178   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.8390    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    1.0603    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.1617    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -1.1330    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -2.0408   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -1.6719   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -2.5443   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.3624   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    0.5258   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    0.2163    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.0184    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    0.2518    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.7396    2.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -0.2545    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -1.4364    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.8623   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9129   -0.2706   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4374    1.5111    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    0.9870    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.1886    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -2.0321    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -2.7933   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4688    1.4375    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 23 47  1  0
M  END


  Mrv0541 02241217152D          

 23 23  0  0  0  0            999 V2000
   -0.1650   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0525    3.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -2.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0525   -3.3823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0301773

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl.CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H

> <INCHI_KEY>
JHGSLSLUFMZUMK-UHFFFAOYSA-N

> <FORMULA>
C18H24ClNO3

> <MOLECULAR_WEIGHT>
337.841

> <EXACT_MASS>
337.144471346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.62823171413424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol hydrochloride

> <JCHEM_LOGP>
2.2040715040809142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.500351874503773

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.19444046881136

> <JCHEM_PKA_STRONGEST_BASIC>
9.888725546966935

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
87.61770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ractopamine hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301773
     RDKit          3D
Ractopamine hydrochloride
 47 47  0  0  0  0  0  0  0  0999 V2000
   -0.2026    1.9365   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.0178   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.8390    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    1.0603    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.1617    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -1.1330    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -2.0408   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -1.6719   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -2.5443   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.3624   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    0.5258   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    0.2163    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.0184    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    0.2518    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.7396    2.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -0.2545    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -1.4364    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.8623   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -1.1238   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522   -1.5285   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405    0.0711   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    0.4871    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    2.3003   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.3856   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    2.8300   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6893    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 11  5  1  0
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 15 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.308  -1.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.924  -0.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.925   6.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.694   5.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.694   4.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.925   3.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.312   4.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.312   5.544   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.698   6.314   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.694  -4.004   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.308  -3.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.077  -3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.464  -3.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.464  -1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.695  -0.616   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.849   0.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.617   1.694   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.231   1.078   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.924   1.694   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.308   3.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.924   3.849   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.464   3.234   0.000  0.00  0.00           N+0
HETATM   23 Cl   UNK     0       5.698  -6.314   0.000  0.00  0.00          Cl+0
CONECT    1    2   11                                                       
CONECT    2    1   14                                                       
CONECT    3    4    8                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    1   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    2   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    5   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0301773
HETATM    1  C1  UNL     1      -0.203   1.936  -1.556  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.669   1.018  -0.680  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.581   1.839   0.181  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.480   1.060   1.074  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.417   0.162   0.376  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.006  -1.133   0.120  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.832  -2.041  -0.534  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.087  -1.672  -0.946  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.960  -2.544  -1.608  1.00  0.00           O  
HETATM   10  C9  UNL     1       5.500  -0.362  -0.686  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.665   0.526  -0.034  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.274   0.216   0.095  1.00  0.00           N  
HETATM   13  C11 UNL     1      -1.073   1.018   0.980  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.120   0.252   1.724  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.505  -0.740   2.482  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.225  -0.255   0.871  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.168  -1.436   0.167  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.219  -1.862  -0.628  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.376  -1.124  -0.757  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.452  -1.528  -1.553  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.441   0.071  -0.048  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.392   0.487   0.741  1.00  0.00           C  
HETATM   23 CL1  UNL     1       0.689   0.000   0.000  1.00  0.00          CL  
HETATM   24  H1  UNL     1       0.457   2.300  -2.392  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.053   1.386  -1.979  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.529   2.830  -1.016  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.186   0.349  -1.388  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.198   2.499  -0.477  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.974   2.529   0.793  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.928   0.539   1.887  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.123   1.814   1.613  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.037  -1.514   0.407  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.519  -3.072  -0.742  1.00  0.00           H  
HETATM   34  H11 UNL     1       6.606  -3.114  -1.046  1.00  0.00           H  
HETATM   35  H12 UNL     1       6.486  -0.073  -1.009  1.00  0.00           H  
HETATM   36  H13 UNL     1       4.995   1.540   0.163  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.913  -0.271  -0.588  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.569   1.882   0.459  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.437   1.511   1.777  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.551   0.987   2.488  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.815  -1.189   1.966  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.254  -2.032   0.268  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.139  -2.793  -1.168  1.00  0.00           H  
HETATM   44  H21 UNL     1      -7.195  -2.099  -1.166  1.00  0.00           H  
HETATM   45  H22 UNL     1      -6.335   0.665  -0.132  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.469   1.437   1.291  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.689   0.000   0.000  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   12   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6    6   11
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   10
CONECT    9   34
CONECT   10   11   11   35
CONECT   11   36
CONECT   12   13   37
CONECT   13   14   38   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   17   22
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   21
CONECT   20   44
CONECT   21   22   22   45
CONECT   22   46
CONECT   23   47
END

HMDB0301773
     RDKit          3D
Ractopamine hydrochloride
 47 47  0  0  0  0  0  0  0  0999 V2000
   -0.2026    1.9365   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.0178   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.8390    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    1.0603    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.1617    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -1.1330    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -2.0408   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -1.6719   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -2.5443   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.3624   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    0.5258   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    0.2163    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.0184    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    0.2518    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.7396    2.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -0.2545    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -1.4364    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.8623   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -1.1238   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522   -1.5285   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405    0.0711   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    0.4871    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    2.3003   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.3856   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    2.8300   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.3493   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    2.4994   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    2.5288    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    0.5395    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.8136    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.5138    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -3.0721   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -3.1144   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   -0.0726   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.5400    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -0.2706   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    1.8821    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    1.5111    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    0.9870    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.1886    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -2.0321    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -2.7933   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1946   -2.0994   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347    0.6645   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688    1.4375    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11  5  1  0
 22 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-alpha-(((3-(4-hydroxyphenyl)-1-methylpropyl)amino)methyl)benzenemethanol	MeSH
Ractopamine	MeSH
EL737	ChEMBL

Chemical Formula

C₁₈H₂₄ClNO₃

Average Molecular Weight

337.841

Monoisotopic Molecular Weight

337.144471346

IUPAC Name

4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol hydrochloride

Traditional Name

ractopamine hydrochloride

CAS Registry Number

90274-24-1

SMILES

Cl.CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H

InChI Key

JHGSLSLUFMZUMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.2	ChemAxon
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	9.89	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	7	ChemAxon
Refractivity	87.62 m³·mol⁻¹	ChemAxon
Polarizability	33.63 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
AllCCS	[M+H]+	181.291	32859911
AllCCS	[M+H-H2O]+	178.104	32859911
AllCCS	[M+Na]+	185.086	32859911
AllCCS	[M+NH4]+	184.239	32859911
AllCCS	[M-H]-	180.624	32859911
AllCCS	[M+Na-2H]-	181.332	32859911
AllCCS	[M+HCOO]-	182.244	32859911
DeepCCS	[M+H]+	181.444	30932474
DeepCCS	[M-H]-	179.086	30932474
DeepCCS	[M-2H]-	212.075	30932474
DeepCCS	[M+Na]+	187.537	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ractopamine hydrochloride,4TMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2896.1	Semi standard non polar	33892256
Ractopamine hydrochloride,4TMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2626.8	Standard non polar	33892256
Ractopamine hydrochloride,4TMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2916.3	Standard polar	33892256
Ractopamine hydrochloride,4TBDMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3828.0	Semi standard non polar	33892256
Ractopamine hydrochloride,4TBDMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3362.5	Standard non polar	33892256
Ractopamine hydrochloride,4TBDMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3226.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ractopamine hydrochloride 10V, Positive-QTOF	splash10-000i-0009000000-65df6315de98fb9f0491	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ractopamine hydrochloride 20V, Positive-QTOF	splash10-000i-0009000000-65df6315de98fb9f0491	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ractopamine hydrochloride 40V, Positive-QTOF	splash10-000i-0009000000-65df6315de98fb9f0491	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ractopamine hydrochloride 10V, Negative-QTOF	splash10-000i-0009000000-0d2fc2caac137da369f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ractopamine hydrochloride 20V, Negative-QTOF	splash10-000i-0009000000-0d2fc2caac137da369f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ractopamine hydrochloride 40V, Negative-QTOF	splash10-000i-0009000000-0d2fc2caac137da369f2	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT001698

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001046

KNApSAcK ID

Not Available

Chemspider ID

14016008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14010333

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Ractopamine hydrochloride (HMDB0301773)

MOL for HMDB0301773 (Ractopamine hydrochloride)

3D MOL for HMDB0301773 (Ractopamine hydrochloride)

3D SDF for HMDB0301773 (Ractopamine hydrochloride)

3D-SDF for HMDB0301773 (Ractopamine hydrochloride)

PDB for HMDB0301773 (Ractopamine hydrochloride)

3D PDB for HMDB0301773 (Ractopamine hydrochloride)

SMILES for HMDB0301773 (Ractopamine hydrochloride)

INCHI for HMDB0301773 (Ractopamine hydrochloride)

Structure for HMDB0301773 (Ractopamine hydrochloride)

3D Structure for HMDB0301773 (Ractopamine hydrochloride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra