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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:04:08 UTC

Update Date

2021-09-26 23:08:49 UTC

HMDB ID

HMDB0254682

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metoprolol acid

Description

atenolol acid, also known as metoprolol acid, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. atenolol acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Metoprolol acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metoprolol acid 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

HMDB0254682
     RDKit          3D
Metoprolol acid
 40 40  0  0  0  0  0  0  0  0999 V2000
    3.7243    1.9921   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.0451    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    1.4873    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.3050    0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -0.9095   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -1.1405   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   -1.9843    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -1.7790   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -2.1193   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.3673   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.0025   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    0.6389    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -0.0208    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    0.6958    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9018    1.0327   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    0.7091   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    1.6974   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -1.3909    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -2.0622   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    2.1801   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    2.9872   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.4998   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.1106    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    2.2753    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    0.6424    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.8974    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -0.3913   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -0.1866   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -1.8628   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -0.1893    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -2.7380    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -2.7428   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.1747   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    0.5920   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.7263    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    0.0620    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.6205    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472    1.5818   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046   -1.9621    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -3.1499   -0.1446 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END


  Mrv1572004251602532D          

 19 19  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254682

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)

> <INCHI_KEY>
PUQIRTNPJRFRCZ-UHFFFAOYSA-N

> <FORMULA>
C14H21NO4

> <MOLECULAR_WEIGHT>
267.325

> <EXACT_MASS>
267.14705816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.46292464320016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.240404791198633

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.08797141589806

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5449399283688905

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166934213038

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
71.68310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254682
     RDKit          3D
Metoprolol acid
 40 40  0  0  0  0  0  0  0  0999 V2000
    3.7243    1.9921   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.0451    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    1.4873    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.3050    0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -0.9095   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -1.1405   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   -1.9843    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -1.7790   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -2.1193   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.3673   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.0025   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    0.6389    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -0.0208    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    0.6958    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9018    1.0327   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    0.7091   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    1.6974   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -1.3909    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -2.0622   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    2.1801   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    2.9872   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.4998   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.1106    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    2.2753    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    0.6424    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.8974    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -0.3913   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -0.1866   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -1.8628   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -0.1893    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -2.7380    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -2.7428   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.1747   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    0.5920   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.7263    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    0.0620    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.6205    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472    1.5818   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046   -1.9621    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -3.1499   -0.1446 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   11   14                                                       
CONECT    8   12   15                                                       
CONECT    9   12   19                                                       
CONECT   10    1    2   15                                                  
CONECT   11    3    4    7                                                  
CONECT   12    8    9   16                                                  
CONECT   13    5    6   19                                                  
CONECT   14    7   17   18                                                  
CONECT   15    8   10                                                       
CONECT   16   12                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
CONECT   19    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0254682
HETATM    1  C1  UNL     1       3.724   1.992  -0.665  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.703   1.045   0.515  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.783   1.487   1.499  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.999  -0.305   0.145  1.00  0.00           N  
HETATM    5  C4  UNL     1       3.064  -0.910  -0.758  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.702  -1.141  -0.090  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.857  -1.984   1.013  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.832  -1.779  -1.140  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.438  -2.119  -0.785  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.503  -1.367  -0.382  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.514   0.002  -0.265  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.675   0.639   0.162  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.833  -0.021   0.480  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.061   0.696   0.933  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.902   1.033  -0.220  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.535   0.709  -1.384  1.00  0.00           O  
HETATM   17  O4  UNL     1      -7.095   1.697  -0.089  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.807  -1.391   0.356  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.689  -2.062  -0.059  1.00  0.00           C  
HETATM   20  H1  UNL     1       2.708   2.180  -1.046  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.151   2.987  -0.385  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.315   1.500  -1.459  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.724   1.111   1.032  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.424   2.275   2.177  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.168   0.642   2.096  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.639   1.897   0.928  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.956  -0.391  -0.236  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.871  -0.187  -1.578  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.484  -1.863  -1.114  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.345  -0.189   0.282  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.242  -2.738   1.009  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.352  -2.743  -1.458  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.885  -1.175  -2.100  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.643   0.592  -0.512  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.655   1.726   0.247  1.00  0.00           H  
HETATM   36  H17 UNL     1      -5.565   0.062   1.683  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.755   1.620   1.467  1.00  0.00           H  
HETATM   38  H19 UNL     1      -7.847   1.582  -0.753  1.00  0.00           H  
HETATM   39  H20 UNL     1      -4.705  -1.962   0.598  1.00  0.00           H  
HETATM   40  H21 UNL     1      -2.710  -3.150  -0.145  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24   25   26
CONECT    4    5   27
CONECT    5    6   28   29
CONECT    6    7    8   30
CONECT    7   31
CONECT    8    9   32   33
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   18
CONECT   14   15   36   37
CONECT   15   16   16   17
CONECT   17   38
CONECT   18   19   19   39
CONECT   19   40
END

HMDB0254682
     RDKit          3D
Metoprolol acid
 40 40  0  0  0  0  0  0  0  0999 V2000
    3.7243    1.9921   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.0451    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    1.4873    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.3050    0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -0.9095   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -1.1405   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   -1.9843    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -1.7790   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -2.1193   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.3673   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.0025   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    0.6389    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -0.0208    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    0.6958    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9018    1.0327   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    0.7091   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    1.6974   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -1.3909    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -2.0622   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    2.1801   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    2.9872   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.4998   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.1106    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    2.2753    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    0.6424    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.8974    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -0.3913   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -0.1866   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -1.8628   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -0.1893    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -2.7380    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -2.7428   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.1747   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    0.5920   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.7263    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    0.0620    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.6205    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472    1.5818   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046   -1.9621    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -3.1499   -0.1446 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid	ChEBI
Metoprolol acid	ChEBI
(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetate	Generator
2-[4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate	Generator

Chemical Formula

C₁₄H₂₁NO₄

Average Molecular Weight

267.325

Monoisotopic Molecular Weight

267.14705816

IUPAC Name

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

Traditional Name

{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)

InChI Key

PUQIRTNPJRFRCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Secondary amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:83478 )
monocarboxylic acid (CHEBI:83478 )
secondary alcohol (CHEBI:83478 )
secondary amino compound (CHEBI:83478 )

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

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	-0.73	ALOGPS
logP	-1.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.68 m³·mol⁻¹	ChemAxon
Polarizability	29.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	165.219	30932474
DeepCCS	[M-H]-	162.861	30932474
DeepCCS	[M-2H]-	195.748	30932474
DeepCCS	[M+Na]+	171.312	30932474
AllCCS	[M+H]+	163.9	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	166.9	32859911
AllCCS	[M+Na]+	167.8	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	166.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.0049 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.99 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	942.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	209.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	274.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	306.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	418.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	678.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	294.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	775.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	176.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	363.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	173.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metoprolol acid	CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1	3852.9	Standard polar	33892256
Metoprolol acid	CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1	2231.1	Standard non polar	33892256
Metoprolol acid	CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1	2224.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metoprolol acid,3TMS,isomer #1	CC(C)N(CC(COC1=CC=C(CC(=O)O[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	2408.6	Semi standard non polar	33892256
Metoprolol acid,3TMS,isomer #1	CC(C)N(CC(COC1=CC=C(CC(=O)O[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	2399.4	Standard non polar	33892256
Metoprolol acid,3TMS,isomer #1	CC(C)N(CC(COC1=CC=C(CC(=O)O[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	2573.6	Standard polar	33892256
Metoprolol acid,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3098.5	Semi standard non polar	33892256
Metoprolol acid,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.3	Standard non polar	33892256
Metoprolol acid,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2858.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmi-8930000000-8997213b26669ca69105	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprolol acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 10V, Positive-QTOF	splash10-014i-0090000000-230fe3fb29969c9bd0d0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 15V, Positive-QTOF	splash10-014i-0090000000-379d7b857f44791d6739	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 90V, Positive-QTOF	splash10-054k-8900000000-f2be1b57a085386b544d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 60V, Positive-QTOF	splash10-0002-4900000000-d2204dcca684e2c6e95f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 75V, Positive-QTOF	splash10-0002-5900000000-89588f3c3a2eff0cbebe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 35V, Positive-QTOF	splash10-002f-0940000000-4b88d04f4a46c0b548e7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 45V, Positive-QTOF	splash10-014m-3950000000-895d101586eaa5605a2a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 75V, Positive-QTOF	splash10-0002-5900000000-3869d08cec45a44bb349	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 60V, Positive-QTOF	splash10-0002-3900000000-ff013a1225c571cf9ffa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 30V, Positive-QTOF	splash10-014i-0090000000-df72f5620eca97d98e93	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 90V, Positive-QTOF	splash10-054k-8900000000-f0f9917b30938b818f1d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 35V, Negative-QTOF	splash10-05fr-0980000000-9c0457313140cf93e584	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 30V, Negative-QTOF	splash10-00di-0090000000-780f28c7b3edc52ef7df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 40V, Positive-QTOF	splash10-0002-0900000000-ae73b15e10b95857011a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 15V, Positive-QTOF	splash10-014i-0090000000-10b4e8f38fbcfdd26a48	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 35V, Positive-QTOF	splash10-002f-0940000000-a0f28c4d31b7de0200e2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 40V, Positive-QTOF	splash10-0002-0900000000-292d89798fef48f7f427	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 30V, Positive-QTOF	splash10-0002-0900000000-c7bd3af5da097d894796	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metoprolol acid 10V, Positive-QTOF	splash10-014i-0090000000-f6780dddba410432c6b1	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprolol acid 10V, Positive-QTOF	splash10-0gi0-1190000000-45dec9b609323420046f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprolol acid 20V, Positive-QTOF	splash10-00di-6790000000-61fbd765fb95c570c63e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprolol acid 40V, Positive-QTOF	splash10-05fr-9400000000-d01f59e578abf0dbab65	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprolol acid 10V, Negative-QTOF	splash10-01b9-1590000000-fce97688f06828649852	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprolol acid 20V, Negative-QTOF	splash10-0pb9-1910000000-890cfdc97dbe76704966	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprolol acid 40V, Negative-QTOF	splash10-0a4i-1900000000-684b4a97d3188f3f9ef2	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62936

PDB ID

Not Available

ChEBI ID

83478

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 Metoprolol acid (HMDB0254682)

MOL for HMDB0254682 (Metoprolol acid)

3D MOL for HMDB0254682 (Metoprolol acid)

3D SDF for HMDB0254682 (Metoprolol acid)

3D-SDF for HMDB0254682 (Metoprolol acid)

PDB for HMDB0254682 (Metoprolol acid)

3D PDB for HMDB0254682 (Metoprolol acid)

SMILES for HMDB0254682 (Metoprolol acid)

INCHI for HMDB0254682 (Metoprolol acid)

Structure for HMDB0254682 (Metoprolol acid)

3D Structure for HMDB0254682 (Metoprolol acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra