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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:46:14 UTC

Update Date

2021-09-26 22:54:20 UTC

HMDB ID

HMDB0245716

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ritodrina

Description

Ritodrina, also known as pre par or yutopar, belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Based on a literature review a significant number of articles have been published on Ritodrina. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ritodrina is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ritodrina is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245716
     RDKit          3D
Ritodrina
 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.3483   -2.5059   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.7045   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -1.3100    0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -0.4504    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.0334    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.0957    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.0708    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.7668    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    1.5914    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    2.4477    0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.5807   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    0.7306   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.5462   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -0.9269   -2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    0.1244   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    1.1916   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.8803   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    1.5267    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    2.2048    1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    0.4827    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.2161    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -3.2116   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.9193   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -3.2033   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -2.3729   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -2.0379    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -0.1066    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    0.4940    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.9278    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.3395   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.6950    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.8260    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    2.1391    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    2.2278   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.7021   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    0.2217   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -1.7654   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.4654   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536    2.7087   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398    3.0027    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.1746    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -1.0507    1.3870 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12  6  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END


  Mrv1533004261514432D          

 21 22  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245716

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NCCC1=CC=C(O)C=C1)C(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3

> <INCHI_KEY>
IOVGROKTTNBUGK-UHFFFAOYSA-N

> <FORMULA>
C17H21NO3

> <MOLECULAR_WEIGHT>
287.359

> <EXACT_MASS>
287.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.99596525233641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl)phenol

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.8155849143994929

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.484191132091894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154391629740328

> <JCHEM_PKA_STRONGEST_BASIC>
9.806609961013399

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
83.0167

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245716
     RDKit          3D
Ritodrina
 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.3483   -2.5059   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.7045   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -1.3100    0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -0.4504    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.0334    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.0957    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.0708    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.7668    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    1.5914    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    2.4477    0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.5807   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    0.7306   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.5462   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -0.9269   -2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    0.1244   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    1.1916   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.8803   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    1.5267    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    2.2048    1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    0.4827    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.2161    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -3.2116   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.9193   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -3.2033   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -2.3729   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -2.0379    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -0.1066    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    0.4940    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.9278    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.3395   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.6950    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.8260    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    2.1391    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    2.2278   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.7021   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    0.2217   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -1.7654   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.4654   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536    2.7087   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398    3.0027    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.1746    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -1.0507    1.3870 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12  6  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    3                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0245716
HETATM    1  C1  UNL     1      -0.348  -2.506  -1.511  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.116  -1.704  -0.522  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.497  -1.310   0.674  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.605  -0.450   0.688  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.864  -1.033   0.168  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.016  -0.096   0.209  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.770  -0.071   1.356  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.867   0.767   1.464  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.212   1.591   0.408  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.325   2.448   0.503  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.471   1.581  -0.745  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.375   0.731  -0.828  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.774  -0.546  -1.219  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.350  -0.927  -2.438  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.804   0.124  -0.390  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.469   1.192  -1.008  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.450   1.880  -0.349  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.788   1.527   0.927  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.791   2.205   1.649  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.146   0.483   1.547  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.150  -0.216   0.877  1.00  0.00           C  
HETATM   22  H1  UNL     1       0.366  -3.212  -1.044  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.073  -1.919  -2.357  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.094  -3.203  -2.018  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.995  -2.373  -0.211  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.504  -2.038   1.435  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.759  -0.107   1.758  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.329   0.494   0.167  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.122  -1.928   0.782  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.787  -1.339  -0.889  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.553  -0.695   2.223  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.492   0.826   2.337  1.00  0.00           H  
HETATM   33  H12 UNL     1       7.241   2.139   0.219  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.755   2.228  -1.553  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.778   0.702  -1.720  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.994   0.222  -1.506  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.850  -1.765  -2.352  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.190   1.465  -2.031  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.954   2.709  -0.852  1.00  0.00           H  
HETATM   40  H19 UNL     1      -5.440   3.003   2.199  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.395   0.175   2.569  1.00  0.00           H  
HETATM   42  H21 UNL     1      -2.661  -1.051   1.387  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   13   25
CONECT    3    4   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7    7   12
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   11
CONECT   10   33
CONECT   11   12   12   34
CONECT   12   35
CONECT   13   14   15   36
CONECT   14   37
CONECT   15   16   16   21
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   20
CONECT   19   40
CONECT   20   21   21   41
CONECT   21   42
END

HMDB0245716
     RDKit          3D
Ritodrina
 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.3483   -2.5059   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.7045   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -1.3100    0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -0.4504    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.0334    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.0957    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.0708    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.7668    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    1.5914    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    2.4477    0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.5807   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    0.7306   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.5462   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -0.9269   -2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    0.1244   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    1.1916   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.8803   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    1.5267    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    2.2048    1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    0.4827    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.2161    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -3.2116   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.9193   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -3.2033   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -2.3729   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -2.0379    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -0.1066    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    0.4940    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.9278    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.3395   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.6950    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.8260    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    2.1391    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    2.2278   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.7021   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    0.2217   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -1.7654   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.4654   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536    2.7087   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398    3.0027    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.1746    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -1.0507    1.3870 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12  6  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydrochloride, ritodrine	MeSH
Pre par	MeSH
Pre-par	MeSH
PrePar	MeSH
Ritodrine	MeSH
Ritodrine hydrochloride	MeSH
Yutopar	MeSH

Chemical Formula

C₁₇H₂₁NO₃

Average Molecular Weight

287.359

Monoisotopic Molecular Weight

287.15214354

IUPAC Name

4-(1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl)phenol

Traditional Name

4-(1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl)phenol

CAS Registry Number

Not Available

SMILES

CC(NCCC1=CC=C(O)C=C1)C(O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3

InChI Key

IOVGROKTTNBUGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Phenylpropane
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Amine
Aromatic alcohol
Alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	1.53	ALOGPS
logP	1.82	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	9.81	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	6	ChemAxon
Refractivity	83.02 m³·mol⁻¹	ChemAxon
Polarizability	32 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
DeepCCS	[M+H]+	171.714	30932474
DeepCCS	[M-H]-	169.356	30932474
DeepCCS	[M-2H]-	202.242	30932474
DeepCCS	[M+Na]+	177.807	30932474
AllCCS	[M+H]+	172.9	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	176.0	32859911
AllCCS	[M+Na]+	176.9	32859911
AllCCS	[M-H]-	171.3	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	171.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ritodrina	CC(NCCC1=CC=C(O)C=C1)C(O)C1=CC=C(O)C=C1	4167.4	Standard polar	33892256
Ritodrina	CC(NCCC1=CC=C(O)C=C1)C(O)C1=CC=C(O)C=C1	2627.0	Standard non polar	33892256
Ritodrina	CC(NCCC1=CC=C(O)C=C1)C(O)C1=CC=C(O)C=C1	2823.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ritodrina,4TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2767.8	Semi standard non polar	33892256
Ritodrina,4TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2559.3	Standard non polar	33892256
Ritodrina,4TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2808.5	Standard polar	33892256
Ritodrina,4TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3707.5	Semi standard non polar	33892256
Ritodrina,4TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3292.2	Standard non polar	33892256
Ritodrina,4TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3145.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2900000000-3805a42a3d5fd6ba5125	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ritodrina GC-MS (TBDMS_2_5) - 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 - Ritodrina 10V, Positive-QTOF	splash10-00dr-0090000000-7e6adf998001bda28d4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ritodrina 20V, Positive-QTOF	splash10-0229-0940000000-539c88e27fcfbd0e43b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ritodrina 40V, Positive-QTOF	splash10-00di-3910000000-ff359fb94fd092d0d974	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ritodrina 10V, Negative-QTOF	splash10-000i-0090000000-3d5dafd780989d4c897a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ritodrina 20V, Negative-QTOF	splash10-000i-0590000000-a01c09e2c4aaee3ee8a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ritodrina 40V, Negative-QTOF	splash10-000x-5900000000-9f661b051730763b4d5b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31729

PDB ID

Not Available

ChEBI ID

91775

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ritodrina (HMDB0245716)

MOL for HMDB0245716 (Ritodrina)

3D MOL for HMDB0245716 (Ritodrina)

3D SDF for HMDB0245716 (Ritodrina)

3D-SDF for HMDB0245716 (Ritodrina)

PDB for HMDB0245716 (Ritodrina)

3D PDB for HMDB0245716 (Ritodrina)

SMILES for HMDB0245716 (Ritodrina)

INCHI for HMDB0245716 (Ritodrina)

Structure for HMDB0245716 (Ritodrina)

3D Structure for HMDB0245716 (Ritodrina)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra