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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:45:56 UTC

Update Date

2021-09-26 23:08:26 UTC

HMDB ID

HMDB0254453

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mepindolol

Description

Mepindolol, also known as SH e 222 or corindolan, belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Mepindolol is a very strong basic compound (based on its pKa). Mepindolol (Betagon) is a non-selective beta blocker. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mepindolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mepindolol 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

HMDB0254453
     RDKit          3D
Mepindolol
 41 42  0  0  0  0  0  0  0  0999 V2000
   -6.2450   -1.4881    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.6071    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   -0.9541    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.1335   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.3370   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.7140   -0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -0.9627   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -0.1241   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -0.3240    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.5239   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    0.2776    0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -0.1000   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    0.9541    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -1.4472    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    1.5706   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.6083   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    2.3841   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    1.1420   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158    0.6635    0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6935   -0.9694    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -1.6935    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -2.4017    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.9152    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -2.0534   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -0.9561   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.9500   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -0.0730    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.3078   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.5956   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.2054    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -0.1027   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.6586    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.1748    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    1.8920   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -2.1917   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -1.3125    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -1.8434    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    1.7568   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    3.5750   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    3.1448   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    1.2333    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 18  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
M  END


  Mrv1652306031606272D          

 19 20  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.4548    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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.1693    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254453

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=C(C)N2

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3

> <INCHI_KEY>
NXWGWUVGUSFQJC-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O2

> <MOLECULAR_WEIGHT>
262.353

> <EXACT_MASS>
262.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.359123905301576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.892542488666667

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.809888356482713

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087083068936558

> <JCHEM_PKA_STRONGEST_BASIC>
9.66616636902351

> <JCHEM_POLAR_SURFACE_AREA>
57.28

> <JCHEM_REFRACTIVITY>
76.6117

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mepindolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254453
     RDKit          3D
Mepindolol
 41 42  0  0  0  0  0  0  0  0999 V2000
   -6.2450   -1.4881    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.6071    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   -0.9541    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.1335   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.3370   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.7140   -0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -0.9627   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -0.1241   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -0.3240    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.5239   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    0.2776    0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -0.1000   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    0.9541    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -1.4472    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    1.5706   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.6083   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    2.3841   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    1.1420   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158    0.6635    0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6935   -0.9694    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -1.6935    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -2.4017    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.9152    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -2.0534   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -0.9561   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.9500   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -0.0730    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.3078   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.5956   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.2054    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -0.1027   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.6586    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.1748    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    1.8920   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -2.1917   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -1.3125    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -1.8434    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    1.7568   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    3.5750   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    3.1448   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    1.2333    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 18  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.623   0.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.321   2.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.853   2.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -6.479   3.590   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4   14                                                       
CONECT    6    4   15                                                       
CONECT    7   11   13                                                       
CONECT    8   12   16                                                       
CONECT    9   12   19                                                       
CONECT   10    1    2   16                                                  
CONECT   11    3    7   17                                                  
CONECT   12    8    9   18                                                  
CONECT   13    7   14   15                                                  
CONECT   14    5   13   17                                                  
CONECT   15    6   13   19                                                  
CONECT   16    8   10                                                       
CONECT   17   11   14                                                       
CONECT   18   12                                                            
CONECT   19    9   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0254453
HETATM    1  C1  UNL     1      -6.245  -1.488   1.090  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.187  -0.607   0.486  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.875  -0.954   0.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.231   0.133  -0.321  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.911   0.337  -0.764  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.082  -0.714  -0.628  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.234  -0.963  -0.899  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.217  -0.124  -0.155  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.055  -0.324   1.228  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.630  -0.524  -0.544  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.602   0.278   0.164  1.00  0.00           N  
HETATM   12  C9  UNL     1       4.949  -0.100  -0.200  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.871   0.954   0.385  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.239  -1.447   0.420  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.599   1.571  -1.286  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.514   2.608  -1.393  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.797   2.384  -0.954  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.151   1.142  -0.418  1.00  0.00           C  
HETATM   19  N2  UNL     1      -5.316   0.664   0.076  1.00  0.00           N  
HETATM   20  H1  UNL     1      -6.694  -0.969   1.972  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.998  -1.694   0.297  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.759  -2.402   1.467  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.426  -1.915   0.452  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.420  -2.053  -0.631  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.479  -0.956  -2.003  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.107   0.950  -0.326  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.143  -0.073   1.519  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.746  -0.308  -1.630  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.799  -1.596  -0.361  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.527   0.205   1.193  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.057  -0.103  -1.296  1.00  0.00           H  
HETATM   32  H13 UNL     1       6.920   0.659   0.262  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.650   1.175   1.439  1.00  0.00           H  
HETATM   34  H15 UNL     1       5.735   1.892  -0.218  1.00  0.00           H  
HETATM   35  H16 UNL     1       5.575  -2.192  -0.343  1.00  0.00           H  
HETATM   36  H17 UNL     1       6.025  -1.313   1.207  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.355  -1.843   0.919  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.595   1.757  -1.647  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.207   3.575  -1.819  1.00  0.00           H  
HETATM   40  H21 UNL     1      -4.558   3.145  -1.007  1.00  0.00           H  
HETATM   41  H22 UNL     1      -6.187   1.233   0.120  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   19
CONECT    3    4   23
CONECT    4    5    5   18
CONECT    5    6   15
CONECT    6    7
CONECT    7    8   24   25
CONECT    8    9   10   26
CONECT    9   27
CONECT   10   11   28   29
CONECT   11   12   30
CONECT   12   13   14   31
CONECT   13   32   33   34
CONECT   14   35   36   37
CONECT   15   16   16   38
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19
CONECT   19   41
END

HMDB0254453
     RDKit          3D
Mepindolol
 41 42  0  0  0  0  0  0  0  0999 V2000
   -6.2450   -1.4881    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.6071    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   -0.9541    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.1335   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.3370   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.7140   -0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -0.9627   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -0.1241   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -0.3240    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.5239   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    0.2776    0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -0.1000   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    0.9541    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -1.4472    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    1.5706   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.6083   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    2.3841   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    1.1420   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158    0.6635    0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6935   -0.9694    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -1.6935    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -2.4017    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.9152    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -2.0534   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -0.9561   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.9500   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -0.0730    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.3078   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.5956   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.2054    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -0.1027   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.6586    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.1748    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    1.8920   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -2.1917   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -1.3125    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -1.8434    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    1.7568   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    3.5750   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    3.1448   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    1.2333    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 18  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(Isopropylamino)-3-(2-methylindol-4-yloxy)-2-propanol sulfate	MeSH
SH e 222	MeSH
Corindolan	MeSH
Bis(4-(2-hydroxy-3-isopropylaminopropoxy)-2-methylindol) sulfate	MeSH
Mepindolol sulfate (2:1)	MeSH

Chemical Formula

C₁₅H₂₂N₂O₂

Average Molecular Weight

262.353

Monoisotopic Molecular Weight

262.168127956

IUPAC Name

1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol

Traditional Name

mepindolol

CAS Registry Number

Not Available

SMILES

CC(C)NCC(O)COC1=CC=CC2=C1C=C(C)N2

InChI Identifier

InChI=1S/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3

InChI Key

NXWGWUVGUSFQJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254453)

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	2.29	ALOGPS
logP	1.89	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	57.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.61 m³·mol⁻¹	ChemAxon
Polarizability	30.36 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]+	163.224	30932474
DeepCCS	[M-H]-	160.866	30932474
DeepCCS	[M-2H]-	194.064	30932474
DeepCCS	[M+Na]+	169.317	30932474
AllCCS	[M+H]+	163.8	32859911
AllCCS	[M+H-H2O]+	160.3	32859911
AllCCS	[M+NH4]+	167.0	32859911
AllCCS	[M+Na]+	167.9	32859911
AllCCS	[M-H]-	167.7	32859911
AllCCS	[M+Na-2H]-	168.0	32859911
AllCCS	[M+HCOO]-	168.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8247 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1537.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	106.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	340.3 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	315.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	640.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	347.2 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	873.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.1 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	66.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mepindolol	CC(C)NCC(O)COC1=CC=CC2=C1C=C(C)N2	3287.5	Standard polar	33892256
Mepindolol	CC(C)NCC(O)COC1=CC=CC2=C1C=C(C)N2	2251.4	Standard non polar	33892256
Mepindolol	CC(C)NCC(O)COC1=CC=CC2=C1C=C(C)N2	2325.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mepindolol,2TMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=CC=C2[NH]1	2517.5	Semi standard non polar	33892256
Mepindolol,2TMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=CC=C2[NH]1	2454.3	Standard non polar	33892256
Mepindolol,2TMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=CC=C2[NH]1	2791.9	Standard polar	33892256
Mepindolol,2TMS,isomer #2	CC1=CC2=C(OCC(CNC(C)C)O[Si](C)(C)C)C=CC=C2N1[Si](C)(C)C	2410.3	Semi standard non polar	33892256
Mepindolol,2TMS,isomer #2	CC1=CC2=C(OCC(CNC(C)C)O[Si](C)(C)C)C=CC=C2N1[Si](C)(C)C	2379.6	Standard non polar	33892256
Mepindolol,2TMS,isomer #2	CC1=CC2=C(OCC(CNC(C)C)O[Si](C)(C)C)C=CC=C2N1[Si](C)(C)C	2654.6	Standard polar	33892256
Mepindolol,2TMS,isomer #3	CC1=CC2=C(OCC(O)CN(C(C)C)[Si](C)(C)C)C=CC=C2N1[Si](C)(C)C	2533.2	Semi standard non polar	33892256
Mepindolol,2TMS,isomer #3	CC1=CC2=C(OCC(O)CN(C(C)C)[Si](C)(C)C)C=CC=C2N1[Si](C)(C)C	2521.7	Standard non polar	33892256
Mepindolol,2TMS,isomer #3	CC1=CC2=C(OCC(O)CN(C(C)C)[Si](C)(C)C)C=CC=C2N1[Si](C)(C)C	2788.3	Standard polar	33892256
Mepindolol,3TMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=CC=C2N1[Si](C)(C)C	2576.4	Semi standard non polar	33892256
Mepindolol,3TMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=CC=C2N1[Si](C)(C)C	2531.1	Standard non polar	33892256
Mepindolol,3TMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=CC=C2N1[Si](C)(C)C	2573.6	Standard polar	33892256
Mepindolol,2TBDMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=CC=C2[NH]1	2987.1	Semi standard non polar	33892256
Mepindolol,2TBDMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=CC=C2[NH]1	2876.7	Standard non polar	33892256
Mepindolol,2TBDMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=CC=C2[NH]1	2965.8	Standard polar	33892256
Mepindolol,2TBDMS,isomer #2	CC1=CC2=C(OCC(CNC(C)C)O[Si](C)(C)C(C)(C)C)C=CC=C2N1[Si](C)(C)C(C)(C)C	2808.2	Semi standard non polar	33892256
Mepindolol,2TBDMS,isomer #2	CC1=CC2=C(OCC(CNC(C)C)O[Si](C)(C)C(C)(C)C)C=CC=C2N1[Si](C)(C)C(C)(C)C	2785.7	Standard non polar	33892256
Mepindolol,2TBDMS,isomer #2	CC1=CC2=C(OCC(CNC(C)C)O[Si](C)(C)C(C)(C)C)C=CC=C2N1[Si](C)(C)C(C)(C)C	2837.7	Standard polar	33892256
Mepindolol,2TBDMS,isomer #3	CC1=CC2=C(OCC(O)CN(C(C)C)[Si](C)(C)C(C)(C)C)C=CC=C2N1[Si](C)(C)C(C)(C)C	2971.1	Semi standard non polar	33892256
Mepindolol,2TBDMS,isomer #3	CC1=CC2=C(OCC(O)CN(C(C)C)[Si](C)(C)C(C)(C)C)C=CC=C2N1[Si](C)(C)C(C)(C)C	2911.7	Standard non polar	33892256
Mepindolol,2TBDMS,isomer #3	CC1=CC2=C(OCC(O)CN(C(C)C)[Si](C)(C)C(C)(C)C)C=CC=C2N1[Si](C)(C)C(C)(C)C	2941.3	Standard polar	33892256
Mepindolol,3TBDMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=CC=C2N1[Si](C)(C)C(C)(C)C	3198.0	Semi standard non polar	33892256
Mepindolol,3TBDMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=CC=C2N1[Si](C)(C)C(C)(C)C	3104.6	Standard non polar	33892256
Mepindolol,3TBDMS,isomer #1	CC1=CC2=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=CC=C2N1[Si](C)(C)C(C)(C)C	2855.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mepindolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05tg-9710000000-99899d73a45dcb4eabc3	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepindolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepindolol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepindolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepindolol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepindolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepindolol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepindolol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Mepindolol 10V, Positive-QTOF	splash10-03di-1390000000-b7a8c0b6cef4baa858dd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 20V, Positive-QTOF	splash10-00di-9780000000-e587f904c8a39a9ac99b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 40V, Positive-QTOF	splash10-0089-9500000000-e6e488179d23bfd47c08	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 10V, Negative-QTOF	splash10-03dj-1790000000-8745d4e48cf04989c84b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 20V, Negative-QTOF	splash10-0002-0900000000-3bdd2974faef1ab53967	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 40V, Negative-QTOF	splash10-001j-1900000000-14987b6ae42e00b67633	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 10V, Positive-QTOF	splash10-03di-0090000000-a6eaa2d2fd54ea299057	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 20V, Positive-QTOF	splash10-03dj-3490000000-a505df6e4b821ceed7fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 40V, Positive-QTOF	splash10-0a4i-9300000000-c5c3f80c12557d7d4821	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 10V, Negative-QTOF	splash10-03di-0940000000-133776a5f087d9cb9cf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 20V, Negative-QTOF	splash10-01ow-4910000000-4fe97cdfc1a5ec45ea8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepindolol 40V, Negative-QTOF	splash10-001j-1900000000-3c6757106c8dc683714f	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

DB13530

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

Mepindolol

METLIN ID

Not Available

PubChem Compound

71698

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

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 Mepindolol (HMDB0254453)

MOL for HMDB0254453 (Mepindolol)

3D MOL for HMDB0254453 (Mepindolol)

3D SDF for HMDB0254453 (Mepindolol)

3D-SDF for HMDB0254453 (Mepindolol)

PDB for HMDB0254453 (Mepindolol)

3D PDB for HMDB0254453 (Mepindolol)

SMILES for HMDB0254453 (Mepindolol)

INCHI for HMDB0254453 (Mepindolol)

Structure for HMDB0254453 (Mepindolol)

3D Structure for HMDB0254453 (Mepindolol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra