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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:30:15 UTC

Update Date

2021-09-26 23:08:11 UTC

HMDB ID

HMDB0254289

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mabuterol

Description

Mabuterol belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a significant number of articles have been published on Mabuterol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mabuterol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mabuterol 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

HMDB0254289
     RDKit          3D
Mabuterol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -3.9040    0.4036    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.1935    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.6639    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.3693   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.2515    0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    0.4412   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    1.0601   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    2.3189   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.3112   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.9741   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -1.5614    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -3.1930    0.8727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -0.8594    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -1.4500    0.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.4361   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    1.1579   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    0.4986   -1.1502 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.2974    0.9092 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    2.4367   -0.8684 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    1.0018   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    0.5476    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -0.2444    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    1.3891    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -2.0235    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.2328   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -1.8361    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486    0.1812   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    1.4766   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -0.1665   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -0.3547    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -0.5809   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    1.0085   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.3407   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    2.2679    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -1.5677   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -1.7208   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -1.6163    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    2.0430   -0.9945 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 20 38  1  0
M  END


  Mrv1652309112115302D          

 20 20  0  0  0  0            999 V2000
   -1.4289    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
   -1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   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
    0.7145    2.0625    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
    1.4289    0.8250    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   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 F   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254289

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3

> <INCHI_KEY>
JSJCTEKTBOKRST-UHFFFAOYSA-N

> <FORMULA>
C13H18ClF3N2O

> <MOLECULAR_WEIGHT>
310.75

> <EXACT_MASS>
310.1059754

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.057166014897206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethan-1-ol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.6081865553333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.34150603316583

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06444818889885

> <JCHEM_PKA_STRONGEST_BASIC>
9.629174143366624

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
74.55300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mabuterol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254289
     RDKit          3D
Mabuterol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -3.9040    0.4036    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.1935    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.6639    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.3693   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.2515    0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    0.4412   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    1.0601   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    2.3189   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.3112   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.9741   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -1.5614    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -3.1930    0.8727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -0.8594    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -1.4500    0.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.4361   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    1.1579   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    0.4986   -1.1502 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.2974    0.9092 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    2.4367   -0.8684 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    1.0018   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    0.5476    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -0.2444    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    1.3891    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -2.0235    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.2328   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -1.8361    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486    0.1812   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    1.4766   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -0.1665   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -0.3547    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -0.5809   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    1.0085   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.3407   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    2.2679    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -1.5677   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -1.7208   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -1.6163    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    2.0430   -0.9945 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104   5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.564   8.264   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0       5.335  -1.540   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       3.231  -2.104   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       4.771   0.564   0.000  0.00  0.00           F+0
HETATM   20  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16   10   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    7                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0254289
HETATM    1  C1  UNL     1      -3.904   0.404   1.401  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.212  -0.194   0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.403  -1.664   0.219  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.959   0.369  -1.017  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.829   0.251   0.223  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.265   0.441  -1.069  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.060   1.060  -1.015  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.042   2.319  -0.374  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.214   0.311  -0.570  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.276  -0.974  -0.107  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.483  -1.561   0.284  1.00  0.00           C  
HETATM   12 CL1  UNL     1       2.455  -3.193   0.873  1.00  0.00          CL  
HETATM   13  C10 UNL     1       3.662  -0.859   0.214  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.901  -1.450   0.612  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.612   0.436  -0.254  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.925   1.158  -0.325  1.00  0.00           C  
HETATM   17  F1  UNL     1       5.780   0.499  -1.150  1.00  0.00           F  
HETATM   18  F2  UNL     1       5.512   1.297   0.909  1.00  0.00           F  
HETATM   19  F3  UNL     1       4.743   2.437  -0.868  1.00  0.00           F  
HETATM   20  C13 UNL     1       2.439   1.002  -0.630  1.00  0.00           C  
HETATM   21  H1  UNL     1      -3.195   0.548   2.246  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.723  -0.244   1.772  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.369   1.389   1.187  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.148  -2.024   1.253  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.859  -2.233  -0.549  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.524  -1.836   0.132  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.049   0.181  -0.827  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.853   1.477  -1.106  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.727  -0.166  -1.973  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.333  -0.355   0.878  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.258  -0.581  -1.559  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.981   1.009  -1.742  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.315   1.341  -2.120  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.598   2.268   0.434  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.390  -1.568  -0.043  1.00  0.00           H  
HETATM   36  H16 UNL     1       5.668  -1.721  -0.042  1.00  0.00           H  
HETATM   37  H17 UNL     1       5.046  -1.616   1.630  1.00  0.00           H  
HETATM   38  H18 UNL     1       2.468   2.043  -0.994  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    5
CONECT    3   24   25   26
CONECT    4   27   28   29
CONECT    5    6   30
CONECT    6    7   31   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   10   20
CONECT   10   11   35
CONECT   11   12   13   13
CONECT   13   14   15
CONECT   14   36   37
CONECT   15   16   20   20
CONECT   16   17   18   19
CONECT   20   38
END

HMDB0254289
     RDKit          3D
Mabuterol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -3.9040    0.4036    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.1935    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.6639    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.3693   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.2515    0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    0.4412   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    1.0601   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    2.3189   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.3112   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.9741   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -1.5614    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -3.1930    0.8727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -0.8594    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -1.4500    0.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.4361   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    1.1579   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    0.4986   -1.1502 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.2974    0.9092 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    2.4367   -0.8684 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    1.0018   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    0.5476    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -0.2444    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    1.3891    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -2.0235    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.2328   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -1.8361    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486    0.1812   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    1.4766   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -0.1665   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -0.3547    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -0.5809   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    1.0085   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.3407   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    2.2679    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -1.5677   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -1.7208   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -1.6163    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    2.0430   -0.9945 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 20 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Amino-alpha-((tert-butylamino)methyl)-3-chloro-5-(trifluoromethyl)benzyl alcohol	MeSH

Chemical Formula

C₁₃H₁₈ClF₃N₂O

Average Molecular Weight

310.75

Monoisotopic Molecular Weight

310.1059754

IUPAC Name

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethan-1-ol

Traditional Name

mabuterol

CAS Registry Number

Not Available

SMILES

CC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F

InChI Identifier

InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3

InChI Key

JSJCTEKTBOKRST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Aniline or substituted anilines
Chlorobenzene
Aralkylamine
Halobenzene
Aryl chloride
Aryl halide
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Primary amine
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Alkyl halide
Alkyl fluoride
Alcohol
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	2.64	ALOGPS
logP	2.61	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	58.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.55 m³·mol⁻¹	ChemAxon
Polarizability	29.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.32	30932474
DeepCCS	[M-H]-	169.962	30932474
DeepCCS	[M-2H]-	203.71	30932474
DeepCCS	[M+Na]+	179.315	30932474
AllCCS	[M+H]+	166.3	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.2	32859911
AllCCS	[M+Na]+	170.0	32859911
AllCCS	[M-H]-	167.9	32859911
AllCCS	[M+Na-2H]-	168.2	32859911
AllCCS	[M+HCOO]-	168.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mabuterol	CC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F	2662.7	Standard polar	33892256
Mabuterol	CC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F	1866.9	Standard non polar	33892256
Mabuterol	CC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F	1898.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mabuterol,2TMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C)C(C(F)(F)F)=C1	1868.9	Semi standard non polar	33892256
Mabuterol,2TMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C)C(C(F)(F)F)=C1	1985.7	Standard non polar	33892256
Mabuterol,2TMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C)C(C(F)(F)F)=C1	1950.0	Standard polar	33892256
Mabuterol,2TMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1)[Si](C)(C)C	2029.2	Semi standard non polar	33892256
Mabuterol,2TMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1)[Si](C)(C)C	2121.0	Standard non polar	33892256
Mabuterol,2TMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1)[Si](C)(C)C	2342.6	Standard polar	33892256
Mabuterol,2TMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2062.3	Semi standard non polar	33892256
Mabuterol,2TMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2081.5	Standard non polar	33892256
Mabuterol,2TMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2106.3	Standard polar	33892256
Mabuterol,2TMS,isomer #4	CC(C)(C)NCC(O)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1	1910.4	Semi standard non polar	33892256
Mabuterol,2TMS,isomer #4	CC(C)(C)NCC(O)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1	2077.2	Standard non polar	33892256
Mabuterol,2TMS,isomer #4	CC(C)(C)NCC(O)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1	2003.0	Standard polar	33892256
Mabuterol,3TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2127.9	Semi standard non polar	33892256
Mabuterol,3TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2154.4	Standard non polar	33892256
Mabuterol,3TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	1984.3	Standard polar	33892256
Mabuterol,3TMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1	1919.6	Semi standard non polar	33892256
Mabuterol,3TMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1	2136.9	Standard non polar	33892256
Mabuterol,3TMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1	1901.8	Standard polar	33892256
Mabuterol,3TMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2109.9	Semi standard non polar	33892256
Mabuterol,3TMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2274.3	Standard non polar	33892256
Mabuterol,3TMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2024.3	Standard polar	33892256
Mabuterol,4TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2234.1	Semi standard non polar	33892256
Mabuterol,4TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	2297.9	Standard non polar	33892256
Mabuterol,4TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C	1979.9	Standard polar	33892256
Mabuterol,2TBDMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1	2302.4	Semi standard non polar	33892256
Mabuterol,2TBDMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1	2353.4	Standard non polar	33892256
Mabuterol,2TBDMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1	2206.3	Standard polar	33892256
Mabuterol,2TBDMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2469.8	Semi standard non polar	33892256
Mabuterol,2TBDMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2504.1	Standard non polar	33892256
Mabuterol,2TBDMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2519.9	Standard polar	33892256
Mabuterol,2TBDMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2518.9	Semi standard non polar	33892256
Mabuterol,2TBDMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2465.7	Standard non polar	33892256
Mabuterol,2TBDMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2325.5	Standard polar	33892256
Mabuterol,2TBDMS,isomer #4	CC(C)(C)NCC(O)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1	2351.7	Semi standard non polar	33892256
Mabuterol,2TBDMS,isomer #4	CC(C)(C)NCC(O)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1	2437.9	Standard non polar	33892256
Mabuterol,2TBDMS,isomer #4	CC(C)(C)NCC(O)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1	2220.4	Standard polar	33892256
Mabuterol,3TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2757.8	Semi standard non polar	33892256
Mabuterol,3TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2678.7	Standard non polar	33892256
Mabuterol,3TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2337.5	Standard polar	33892256
Mabuterol,3TBDMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1	2544.3	Semi standard non polar	33892256
Mabuterol,3TBDMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1	2662.4	Standard non polar	33892256
Mabuterol,3TBDMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1	2246.6	Standard polar	33892256
Mabuterol,3TBDMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2775.3	Semi standard non polar	33892256
Mabuterol,3TBDMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2781.1	Standard non polar	33892256
Mabuterol,3TBDMS,isomer #3	CC(C)(C)N(CC(O)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2343.4	Standard polar	33892256
Mabuterol,4TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	3021.9	Semi standard non polar	33892256
Mabuterol,4TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2982.0	Standard non polar	33892256
Mabuterol,4TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	2421.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mabuterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-9080000000-8dbe9119fdf909193380	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabuterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabuterol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabuterol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabuterol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabuterol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabuterol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mabuterol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mabuterol 50V, Positive-QTOF	splash10-0f89-0930000000-6e03a03bf7b1e2ebee19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mabuterol 50V, Positive-QTOF	splash10-0f89-0930000000-84bcbd70b3e4bbf061a5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mabuterol 40V, Positive-QTOF	splash10-0uyi-0490000000-2b16f4dfddddff15b881	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mabuterol -1V, Positive-QTOF	splash10-000i-0090000000-b0b3a663a4032594474d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mabuterol 50V, Positive-QTOF	splash10-0f89-0930000000-78d492e2eb012e6e8d6a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabuterol 10V, Positive-QTOF	splash10-01p9-0093000000-ffb944dbe087dcc04d8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabuterol 20V, Positive-QTOF	splash10-000i-0090000000-066d8bd5fbf8f8802543	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabuterol 40V, Positive-QTOF	splash10-0a4i-9350000000-ef08151fd6c54bfde9f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabuterol 10V, Negative-QTOF	splash10-0a4i-0019000000-517a9b14360f1aba3ef9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabuterol 20V, Negative-QTOF	splash10-0a4i-1059000000-20dca43cf18735fe7060	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mabuterol 40V, Negative-QTOF	splash10-000t-9210000000-8cb51e16746219429a10	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

3857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mabuterol

METLIN ID

Not Available

PubChem Compound

3995

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 Mabuterol (HMDB0254289)

MOL for HMDB0254289 (Mabuterol)

3D MOL for HMDB0254289 (Mabuterol)

3D SDF for HMDB0254289 (Mabuterol)

3D-SDF for HMDB0254289 (Mabuterol)

PDB for HMDB0254289 (Mabuterol)

3D PDB for HMDB0254289 (Mabuterol)

SMILES for HMDB0254289 (Mabuterol)

INCHI for HMDB0254289 (Mabuterol)

Structure for HMDB0254289 (Mabuterol)

3D Structure for HMDB0254289 (Mabuterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra