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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:22:07 UTC

Update Date

2021-09-26 23:00:41 UTC

HMDB ID

HMDB0249665

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbuterol

Description

Carbuterol belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Carbuterol (INN; carbuterol hydrochloride USAN) is a short-acting β2 adrenoreceptor agonist. Carbuterol is an extremely strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbuterol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbuterol 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

HMDB0249665
     RDKit          3D
Carbuterol
 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.0072   -0.2200    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    0.0074    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.2461   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    1.1259   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.3441    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.5850   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.9321   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.1616   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.0456   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -1.0775    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.8649    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -1.5169    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -2.3035    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.3947    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -0.0690    0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    1.0444   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    2.2254   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.9537   -1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    0.3666   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    0.0041    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.4836    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.2596    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -1.0286   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -1.9905   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -1.7072   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    0.9565   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    1.1121   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.0926   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.1802    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.2502   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.4786   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    1.9468   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.4474   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -1.3332    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -2.7466    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -3.1225    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313   -0.6785    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.3534    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    0.7210   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    1.2415   -0.8160 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  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 14 19  2  0
 19  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

  Mrv1652306031607182D          

 19 19  0  0  0  0            999 V2000
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    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
    1.4289    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
    1.4289   -1.6500    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    0.8250    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
    0.7145   -1.2375    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249665

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)

> <INCHI_KEY>
KEMXXQOFIRIICG-UHFFFAOYSA-N

> <FORMULA>
C13H21N3O3

> <MOLECULAR_WEIGHT>
267.329

> <EXACT_MASS>
267.158291548

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.395142052096006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}carbamimidic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.8959762398670644

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.40592252713337

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.462442712113355

> <JCHEM_PKA_STRONGEST_BASIC>
15.192173812157861

> <JCHEM_POLAR_SURFACE_AREA>
108.60000000000001

> <JCHEM_REFRACTIVITY>
85.53129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbuterol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249665
     RDKit          3D
Carbuterol
 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.0072   -0.2200    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    0.0074    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.2461   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    1.1259   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.3441    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.5850   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.9321   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.1616   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.0456   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -1.0775    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.8649    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -1.5169    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -2.3035    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.3947    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -0.0690    0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    1.0444   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    2.2254   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.9537   -1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    0.3666   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    0.0041    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.4836    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.2596    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -1.0286   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -1.9905   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -1.7072   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    0.9565   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    1.1121   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.0926   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.1802    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.2502   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.4786   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    1.9468   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.4474   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -1.3332    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -2.7466    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -3.1225    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313   -0.6785    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.3534    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    0.7210   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    1.2415   -0.8160 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  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 14 19  2  0
 19  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  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       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.771  -4.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   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  -5.390   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.667   4.620   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    8    9                                                       
CONECT    7   11   15                                                       
CONECT    8    4    6   11                                                  
CONECT    9    6   10   16                                                  
CONECT   10    5    9   17                                                  
CONECT   11    7    8   18                                                  
CONECT   12   14   16   19                                                  
CONECT   13    1    2    3   15                                             
CONECT   14   12                                                            
CONECT   15    7   13                                                       
CONECT   16    9   12                                                       
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0249665
HETATM    1  C1  UNL     1      -4.007  -0.220   1.506  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.433   0.007   0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.563  -1.246  -0.708  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.166   1.126  -0.541  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.049   0.344   0.270  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.391   0.585  -0.998  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.026   0.932  -0.894  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.573   1.162  -2.182  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.934   0.046  -0.203  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.596  -1.078   0.512  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.562  -1.865   1.147  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.893  -1.517   1.061  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.863  -2.303   1.695  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.266  -0.395   0.350  1.00  0.00           C  
HETATM   15  N2  UNL     1       4.642  -0.069   0.284  1.00  0.00           N  
HETATM   16  C12 UNL     1       5.159   1.044  -0.404  1.00  0.00           C  
HETATM   17  N3  UNL     1       4.786   2.225  -0.062  1.00  0.00           N  
HETATM   18  O3  UNL     1       6.069   0.954  -1.458  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.289   0.367  -0.268  1.00  0.00           C  
HETATM   20  H1  UNL     1      -5.091   0.004   1.507  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.482   0.484   2.190  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.841  -1.260   1.839  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.531  -1.029  -1.798  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.782  -1.990  -0.479  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.565  -1.707  -0.510  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.125   0.956  -1.654  1.00  0.00           H  
HETATM   27  H8  UNL     1      -5.224   1.112  -0.188  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.673   2.093  -0.350  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.922   1.180   0.869  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.646  -0.250  -1.676  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.926   1.479  -1.442  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.098   1.947  -0.398  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.171   0.447  -2.747  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.438  -1.333   0.566  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.227  -2.747   1.701  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.571  -3.123   2.212  1.00  0.00           H  
HETATM   37  H18 UNL     1       5.331  -0.678   0.769  1.00  0.00           H  
HETATM   38  H19 UNL     1       4.122   2.353   0.702  1.00  0.00           H  
HETATM   39  H20 UNL     1       7.044   0.721  -1.326  1.00  0.00           H  
HETATM   40  H21 UNL     1       2.632   1.241  -0.816  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4    5
CONECT    3   23   24   25
CONECT    4   26   27   28
CONECT    5    6   29
CONECT    6    7   30   31
CONECT    7    8    9   32
CONECT    8   33
CONECT    9   10   10   19
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   14
CONECT   13   36
CONECT   14   15   19   19
CONECT   15   16   37
CONECT   16   17   17   18
CONECT   17   38
CONECT   18   39
CONECT   19   40
END

HMDB0249665
     RDKit          3D
Carbuterol
 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.0072   -0.2200    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    0.0074    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.2461   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    1.1259   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.3441    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.5850   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.9321   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.1616   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.0456   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -1.0775    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.8649    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -1.5169    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -2.3035    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.3947    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -0.0690    0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    1.0444   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    2.2254   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.9537   -1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    0.3666   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    0.0041    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.4836    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.2596    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -1.0286   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -1.9905   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -1.7072   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    0.9565   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    1.1121   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.0926   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.1802    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.2502   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.4786   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    1.9468   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.4474   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -1.3332    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -2.7466    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -3.1225    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313   -0.6785    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.3534    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    0.7210   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    1.2415   -0.8160 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  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 14 19  2  0
 19  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 15 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
(5-(2-(Tert-butylamino)-1-hydroxyethyl)-2-hydroxyphenyl)urea	MeSH
SKF 40383-a	MeSH
Carbuterol monohydrochloride, (-)-isomer	MeSH
SK And F 40383	MeSH
Carbuterol monohydrochloride	MeSH
Carbuterol monohydrochloride, (+)-isomer	MeSH
SK And F 40,383-a	MeSH
SK And F-40383	MeSH
SK And F-40,383-a	MeSH

Chemical Formula

C₁₃H₂₁N₃O₃

Average Molecular Weight

267.329

Monoisotopic Molecular Weight

267.158291548

IUPAC Name

N-{5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}carbamimidic acid

Traditional Name

carbuterol

CAS Registry Number

Not Available

SMILES

CC(C)(C)NCC(O)C1=CC(NC(O)=N)=C(O)C=C1

InChI Identifier

InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)

InChI Key

KEMXXQOFIRIICG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
1,2-aminoalcohol
Carbonic acid derivative
Secondary alcohol
Urea
Secondary aliphatic amine
Secondary amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic 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)

Source

Exogenous

Exogenous (HMDB: HMDB0249665)

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	0.52	ALOGPS
logP	-0.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-4.5	ChemAxon
pKa (Strongest Basic)	15.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	108.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.53 m³·mol⁻¹	ChemAxon
Polarizability	28.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	169.753	30932474
DeepCCS	[M-H]-	167.395	30932474
DeepCCS	[M-2H]-	200.281	30932474
DeepCCS	[M+Na]+	175.846	30932474
AllCCS	[M+H]+	162.2	32859911
AllCCS	[M+H-H2O]+	158.9	32859911
AllCCS	[M+NH4]+	165.3	32859911
AllCCS	[M+Na]+	166.2	32859911
AllCCS	[M-H]-	164.6	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	165.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbuterol	CC(C)(C)NCC(O)C1=CC(NC(O)=N)=C(O)C=C1	3526.9	Standard polar	33892256
Carbuterol	CC(C)(C)NCC(O)C1=CC(NC(O)=N)=C(O)C=C1	2373.6	Standard non polar	33892256
Carbuterol	CC(C)(C)NCC(O)C1=CC(NC(O)=N)=C(O)C=C1	2604.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carbuterol,4TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(=N)O[Si](C)(C)C)=C1)[Si](C)(C)C	2636.5	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(=N)O[Si](C)(C)C)=C1)[Si](C)(C)C	2432.1	Standard non polar	33892256
Carbuterol,4TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(=N)O[Si](C)(C)C)=C1)[Si](C)(C)C	3023.5	Standard polar	33892256
Carbuterol,4TMS,isomer #10	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2568.2	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #10	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2481.4	Standard non polar	33892256
Carbuterol,4TMS,isomer #10	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3003.9	Standard polar	33892256
Carbuterol,4TMS,isomer #11	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2541.5	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #11	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2540.4	Standard non polar	33892256
Carbuterol,4TMS,isomer #11	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3061.7	Standard polar	33892256
Carbuterol,4TMS,isomer #12	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	2626.2	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #12	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	2391.3	Standard non polar	33892256
Carbuterol,4TMS,isomer #12	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	3209.1	Standard polar	33892256
Carbuterol,4TMS,isomer #13	CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1	2352.2	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #13	CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1	2368.6	Standard non polar	33892256
Carbuterol,4TMS,isomer #13	CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1	2816.5	Standard polar	33892256
Carbuterol,4TMS,isomer #14	CC(C)(C)N(CC(O)C1=CC=C(O)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2506.3	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #14	CC(C)(C)N(CC(O)C1=CC=C(O)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2572.4	Standard non polar	33892256
Carbuterol,4TMS,isomer #14	CC(C)(C)N(CC(O)C1=CC=C(O)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2911.8	Standard polar	33892256
Carbuterol,4TMS,isomer #15	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2574.1	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #15	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2504.1	Standard non polar	33892256
Carbuterol,4TMS,isomer #15	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3067.0	Standard polar	33892256
Carbuterol,4TMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1	2342.5	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1	2373.0	Standard non polar	33892256
Carbuterol,4TMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1	2802.3	Standard polar	33892256
Carbuterol,4TMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1	2331.2	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1	2186.7	Standard non polar	33892256
Carbuterol,4TMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1	2994.1	Standard polar	33892256
Carbuterol,4TMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O)[Si](C)(C)C)=C1)[Si](C)(C)C	2576.0	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O)[Si](C)(C)C)=C1)[Si](C)(C)C	2467.3	Standard non polar	33892256
Carbuterol,4TMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O)[Si](C)(C)C)=C1)[Si](C)(C)C	2838.2	Standard polar	33892256
Carbuterol,4TMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(O)=N[Si](C)(C)C)=C1)[Si](C)(C)C	2667.7	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(O)=N[Si](C)(C)C)=C1)[Si](C)(C)C	2373.8	Standard non polar	33892256
Carbuterol,4TMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(O)=N[Si](C)(C)C)=C1)[Si](C)(C)C	3039.0	Standard polar	33892256
Carbuterol,4TMS,isomer #6	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1	2356.6	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #6	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1	2289.3	Standard non polar	33892256
Carbuterol,4TMS,isomer #6	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1	2845.2	Standard polar	33892256
Carbuterol,4TMS,isomer #7	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2522.7	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #7	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2524.4	Standard non polar	33892256
Carbuterol,4TMS,isomer #7	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2978.5	Standard polar	33892256
Carbuterol,4TMS,isomer #8	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	2595.9	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #8	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	2327.3	Standard non polar	33892256
Carbuterol,4TMS,isomer #8	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	3155.6	Standard polar	33892256
Carbuterol,4TMS,isomer #9	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1	2269.5	Semi standard non polar	33892256
Carbuterol,4TMS,isomer #9	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1	2358.8	Standard non polar	33892256
Carbuterol,4TMS,isomer #9	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1	2733.6	Standard polar	33892256
Carbuterol,5TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2620.1	Semi standard non polar	33892256
Carbuterol,5TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2526.1	Standard non polar	33892256
Carbuterol,5TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2749.5	Standard polar	33892256
Carbuterol,5TMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	2630.6	Semi standard non polar	33892256
Carbuterol,5TMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	2347.3	Standard non polar	33892256
Carbuterol,5TMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NC(=N[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	2923.8	Standard polar	33892256
Carbuterol,5TMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1	2335.0	Semi standard non polar	33892256
Carbuterol,5TMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1	2355.1	Standard non polar	33892256
Carbuterol,5TMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1	2544.1	Standard polar	33892256
Carbuterol,5TMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2642.9	Semi standard non polar	33892256
Carbuterol,5TMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2454.6	Standard non polar	33892256
Carbuterol,5TMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(O)=N[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2799.4	Standard polar	33892256
Carbuterol,5TMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2565.5	Semi standard non polar	33892256
Carbuterol,5TMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2522.7	Standard non polar	33892256
Carbuterol,5TMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2680.8	Standard polar	33892256
Carbuterol,5TMS,isomer #6	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2580.4	Semi standard non polar	33892256
Carbuterol,5TMS,isomer #6	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2552.4	Standard non polar	33892256
Carbuterol,5TMS,isomer #6	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2752.9	Standard polar	33892256
Carbuterol,6TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2653.2	Semi standard non polar	33892256
Carbuterol,6TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2525.4	Standard non polar	33892256
Carbuterol,6TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2548.2	Standard polar	33892256
Carbuterol,4TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3577.6	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3158.3	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3240.8	Standard polar	33892256
Carbuterol,4TBDMS,isomer #10	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3445.2	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #10	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3168.4	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #10	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3245.3	Standard polar	33892256
Carbuterol,4TBDMS,isomer #11	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3485.9	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #11	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3224.4	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #11	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3237.6	Standard polar	33892256
Carbuterol,4TBDMS,isomer #12	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3545.1	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #12	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3021.1	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #12	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3344.4	Standard polar	33892256
Carbuterol,4TBDMS,isomer #13	CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3238.5	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #13	CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3040.9	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #13	CC(C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3093.4	Standard polar	33892256
Carbuterol,4TBDMS,isomer #14	CC(C)(C)N(CC(O)C1=CC=C(O)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3410.5	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #14	CC(C)(C)N(CC(O)C1=CC=C(O)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3226.1	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #14	CC(C)(C)N(CC(O)C1=CC=C(O)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3145.1	Standard polar	33892256
Carbuterol,4TBDMS,isomer #15	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3465.3	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #15	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3174.2	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #15	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3302.3	Standard polar	33892256
Carbuterol,4TBDMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3207.8	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3075.0	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3065.7	Standard polar	33892256
Carbuterol,4TBDMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	3215.2	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	2848.6	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	3191.6	Standard polar	33892256
Carbuterol,4TBDMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3452.5	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3191.1	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3106.2	Standard polar	33892256
Carbuterol,4TBDMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(O)=N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3521.0	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(O)=N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3090.5	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(O)=N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3270.3	Standard polar	33892256
Carbuterol,4TBDMS,isomer #6	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3191.4	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #6	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2987.5	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #6	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3118.7	Standard polar	33892256
Carbuterol,4TBDMS,isomer #7	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3438.1	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #7	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3230.7	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #7	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3174.3	Standard polar	33892256
Carbuterol,4TBDMS,isomer #8	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3483.0	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #8	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3000.3	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #8	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3291.1	Standard polar	33892256
Carbuterol,4TBDMS,isomer #9	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3125.7	Semi standard non polar	33892256
Carbuterol,4TBDMS,isomer #9	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3039.6	Standard non polar	33892256
Carbuterol,4TBDMS,isomer #9	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3031.1	Standard polar	33892256
Carbuterol,5TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3671.5	Semi standard non polar	33892256
Carbuterol,5TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3364.7	Standard non polar	33892256
Carbuterol,5TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3111.4	Standard polar	33892256
Carbuterol,5TBDMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3667.7	Semi standard non polar	33892256
Carbuterol,5TBDMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3141.0	Standard non polar	33892256
Carbuterol,5TBDMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3212.0	Standard polar	33892256
Carbuterol,5TBDMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3323.2	Semi standard non polar	33892256
Carbuterol,5TBDMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3180.0	Standard non polar	33892256
Carbuterol,5TBDMS,isomer #3	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2992.1	Standard polar	33892256
Carbuterol,5TBDMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3643.1	Semi standard non polar	33892256
Carbuterol,5TBDMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3286.9	Standard non polar	33892256
Carbuterol,5TBDMS,isomer #4	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3159.2	Standard polar	33892256
Carbuterol,5TBDMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3616.3	Semi standard non polar	33892256
Carbuterol,5TBDMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3333.4	Standard non polar	33892256
Carbuterol,5TBDMS,isomer #5	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3090.1	Standard polar	33892256
Carbuterol,5TBDMS,isomer #6	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3668.5	Semi standard non polar	33892256
Carbuterol,5TBDMS,isomer #6	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3335.2	Standard non polar	33892256
Carbuterol,5TBDMS,isomer #6	CC(C)(C)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3138.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9770000000-db29f1167a86f96a016f	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbuterol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 10V, Positive-QTOF	splash10-0uxr-0190000000-859a70a9cef066f33dd9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 20V, Positive-QTOF	splash10-0pdl-1690000000-dc964896044ddacd2490	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 40V, Positive-QTOF	splash10-052f-9820000000-22311a1281a2e56e7547	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 10V, Negative-QTOF	splash10-05fu-4090000000-ec50556bc39900d15182	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 20V, Negative-QTOF	splash10-0abc-6190000000-b9555817c496b245d41d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 40V, Negative-QTOF	splash10-0006-9100000000-6a49e1d5885b058afaf5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 10V, Positive-QTOF	splash10-0gbc-0390000000-30a5df6987ec325eb69c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 20V, Positive-QTOF	splash10-0006-0920000000-407ddb653629d001e78e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 40V, Positive-QTOF	splash10-0a4i-4910000000-b959bbedec7b7dcd75af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 10V, Negative-QTOF	splash10-0cka-0090000000-65f251534c1d312d81ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 20V, Negative-QTOF	splash10-0ab9-0190000000-00df8479581de8ead298	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbuterol 40V, Negative-QTOF	splash10-000f-5910000000-6e4db5ba44be39e552b6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

DB13625

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

Carbuterol

METLIN ID

Not Available

PubChem Compound

36976

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 Carbuterol (HMDB0249665)

MOL for HMDB0249665 (Carbuterol)

3D MOL for HMDB0249665 (Carbuterol)

3D SDF for HMDB0249665 (Carbuterol)

3D-SDF for HMDB0249665 (Carbuterol)

PDB for HMDB0249665 (Carbuterol)

3D PDB for HMDB0249665 (Carbuterol)

SMILES for HMDB0249665 (Carbuterol)

INCHI for HMDB0249665 (Carbuterol)

Structure for HMDB0249665 (Carbuterol)

3D Structure for HMDB0249665 (Carbuterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra