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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:50:35 UTC

Update Date

2021-09-14 15:47:33 UTC

HMDB ID

HMDB0060604

Secondary Accession Numbers

HMDB60604

Metabolite Identification

Common Name

Salbutamol 4-O-sulfate

Description

Salbutamol 4-O-sulfate is a metabolite of salbutamol. Salbutamol or albuterol is a short-acting β2-adrenergic receptor agonist used for the relief of bronchospasm in conditions such as asthma and chronic obstructive pulmonary disease. It is marketed as Ventolin among other brand names. Salbutamol was the first selective β2-receptor agonist to be marketed — in 1968. It was first sold by Allen & Hanburys under the brand name Ventolin. The drug was an instant success, and has been used for the treatment of asthma ever since. (Wikipedia)

Structure

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

HMDB0060604
     RDKit          3D
Salbutamol 4-O-sulfate
 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.5311   -0.7888    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -0.3794   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -0.7621   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    1.1231   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -1.0789    0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.0015    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    0.2867    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    0.0925    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    0.4218    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    1.4822   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    1.6021   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.6379   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    0.7546   -1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.5523   -1.2350 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6348    1.3474    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    1.0758   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    3.2259   -1.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.4352    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -1.5007    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.4541    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -0.5092    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -1.7455    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -0.0070    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -0.8374    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -0.6762   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.7827   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.0560   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    1.5034   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    1.5448   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    1.5307    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.0255   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.3150    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.7890    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    1.1735    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.8594    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    2.2686   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    2.4345   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    3.6070   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -1.1284    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -2.0146   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -3.1739    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -1.3442    1.5009 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
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

  Mrv0541 06151310502D          

 21 21  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
    1.4289    2.4750    0.0000 O   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060604

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)

> <INCHI_KEY>
FPMLHYFHLRTRMB-UHFFFAOYSA-N

> <FORMULA>
C13H21NO6S

> <MOLECULAR_WEIGHT>
319.374

> <EXACT_MASS>
319.108958099

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.054782715806596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-0.8094306624642

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.943796750874863

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0936436292482083

> <JCHEM_PKA_STRONGEST_BASIC>
9.637298663832153

> <JCHEM_POLAR_SURFACE_AREA>
116.08999999999999

> <JCHEM_REFRACTIVITY>
77.8627

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060604
     RDKit          3D
Salbutamol 4-O-sulfate
 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.5311   -0.7888    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -0.3794   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -0.7621   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    1.1231   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -1.0789    0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.0015    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    0.2867    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    0.0925    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    0.4218    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    1.4822   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    1.6021   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.6379   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    0.7546   -1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.5523   -1.2350 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6348    1.3474    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    1.0758   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    3.2259   -1.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.4352    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -1.5007    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.4541    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -0.5092    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -1.7455    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -0.0070    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -0.8374    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -0.6762   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.7827   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.0560   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    1.5034   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    1.5448   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    1.5307    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.0255   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.3150    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.7890    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    1.1735    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.8594    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    2.2686   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    2.4345   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    3.6070   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -1.1284    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -2.0146   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -3.1739    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -1.3442    1.5009 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
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         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  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   12   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18    9                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0060604
HETATM    1  C1  UNL     1      -4.531  -0.789   0.663  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.358  -0.379  -0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.777  -0.762  -1.648  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.261   1.123  -0.215  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.173  -1.079   0.059  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.526  -1.001   1.287  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.806   0.287   1.636  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.281   0.092   2.948  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.430   0.422   0.788  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.588   1.482  -0.063  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.731   1.602  -0.865  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.720   0.638  -0.801  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.839   0.755  -1.588  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.266   1.552  -1.235  1.00  0.00           S  
HETATM   15  O3  UNL     1       5.635   1.347   0.205  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.399   1.076  -2.100  1.00  0.00           O  
HETATM   17  O5  UNL     1       5.100   3.226  -1.444  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.588  -0.435   0.043  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.618  -1.501   0.136  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.189  -2.454   1.080  1.00  0.00           O  
HETATM   21  C13 UNL     1       1.434  -0.509   0.819  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.981  -1.746   0.286  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.307  -0.007   0.533  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.285  -0.837   1.732  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.871  -0.676  -2.317  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.191  -1.783  -1.662  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.568  -0.056  -1.961  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.308   1.503  -0.597  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.043   1.545  -0.928  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.570   1.531   0.774  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.125  -2.025  -0.360  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.156  -1.315   2.166  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.708  -1.789   1.292  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.407   1.173   1.627  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.010  -0.859   2.986  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.139   2.269  -0.157  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.827   2.434  -1.516  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.474   3.607  -0.792  1.00  0.00           H  
HETATM   39  H18 UNL     1       4.597  -1.128   0.497  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.783  -2.015  -0.813  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.871  -3.174   1.161  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.290  -1.344   1.501  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4    5
CONECT    3   25   26   27
CONECT    4   28   29   30
CONECT    5    6   31
CONECT    6    7   32   33
CONECT    7    8    9   34
CONECT    8   35
CONECT    9   10   10   21
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   38
CONECT   18   19   21   21
CONECT   19   20   39   40
CONECT   20   41
CONECT   21   42
END

HMDB0060604
     RDKit          3D
Salbutamol 4-O-sulfate
 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.5311   -0.7888    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -0.3794   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -0.7621   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    1.1231   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -1.0789    0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.0015    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    0.2867    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    0.0925    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    0.4218    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    1.4822   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    1.6021   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.6379   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    0.7546   -1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.5523   -1.2350 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6348    1.3474    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    1.0758   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    3.2259   -1.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.4352    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -1.5007    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.4541    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -0.5092    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -1.7455    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -0.0070    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -0.8374    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -0.6762   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.7827   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.0560   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    1.5034   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    1.5448   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    1.5307    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.0255   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.3150    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -1.7890    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    1.1735    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.8594    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    2.2686   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    2.4345   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    3.6070   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -1.1284    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -2.0146   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -3.1739    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -1.3442    1.5009 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
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Salbutamol 4-O-sulfuric acid	Generator
Salbutamol 4-O-sulphate	Generator
Salbutamol 4-O-sulphuric acid	Generator

Chemical Formula

C₁₃H₂₁NO₆S

Average Molecular Weight

319.374

Monoisotopic Molecular Weight

319.108958099

IUPAC Name

{4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl}oxidanesulfonic acid

Traditional Name

{4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1

InChI Identifier

InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)

InChI Key

FPMLHYFHLRTRMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Benzyl alcohol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
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 (HMDB: HMDB0060604)

Organ

Kidney (HMDB: HMDB0060604)
Liver (HMDB: HMDB0060604)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060604)

Cellular substructure

Cytoplasm (HMDB: HMDB0060604)

Source

Endogenous

Endogenous (HMDB: HMDB0060604)

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
Water Solubility	1.67 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-0.81	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	77.86 m³·mol⁻¹	ChemAxon
Polarizability	32.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.619	31661259
DarkChem	[M-H]-	172.985	31661259
DeepCCS	[M+H]+	180.521	30932474
DeepCCS	[M-H]-	178.163	30932474
DeepCCS	[M-2H]-	211.049	30932474
DeepCCS	[M+Na]+	186.614	30932474
AllCCS	[M+H]+	172.4	32859911
AllCCS	[M+H-H2O]+	169.4	32859911
AllCCS	[M+NH4]+	175.1	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	171.6	32859911
AllCCS	[M+HCOO]-	172.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salbutamol 4-O-sulfate	CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1	4309.5	Standard polar	33892256
Salbutamol 4-O-sulfate	CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1	2342.8	Standard non polar	33892256
Salbutamol 4-O-sulfate	CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1	2570.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salbutamol 4-O-sulfate,1TMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO)=C1	2418.6	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,1TMS,isomer #2	CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1	2487.2	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,1TMS,isomer #3	CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1	2481.5	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,1TMS,isomer #4	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O)C(CO)=C1)[Si](C)(C)C	2614.0	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1	2365.5	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1	2351.8	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TMS,isomer #3	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO)=C1)[Si](C)(C)C	2591.5	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TMS,isomer #4	CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1	2443.6	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TMS,isomer #5	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	2637.6	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TMS,isomer #6	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C	2606.8	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1	2341.5	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1	2776.3	Standard non polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1	3018.1	Standard polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	2604.4	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	2870.6	Standard non polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	3075.0	Standard polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #3	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C	2584.4	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #3	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C	2884.2	Standard non polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #3	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C	3177.4	Standard polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #4	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	2624.7	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #4	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	2938.5	Standard non polar	33892256
Salbutamol 4-O-sulfate,3TMS,isomer #4	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	3245.2	Standard polar	33892256
Salbutamol 4-O-sulfate,4TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	2607.7	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,4TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	2972.0	Standard non polar	33892256
Salbutamol 4-O-sulfate,4TMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C	2944.5	Standard polar	33892256
Salbutamol 4-O-sulfate,1TBDMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO)=C1	2667.6	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,1TBDMS,isomer #2	CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1	2722.4	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,1TBDMS,isomer #3	CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1	2740.8	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,1TBDMS,isomer #4	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O)C(CO)=C1)[Si](C)(C)C(C)(C)C	2898.1	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TBDMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1	2856.3	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TBDMS,isomer #2	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1	2850.4	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TBDMS,isomer #3	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO)=C1)[Si](C)(C)C(C)(C)C	3101.7	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TBDMS,isomer #4	CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1	2931.7	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TBDMS,isomer #5	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3168.4	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,2TBDMS,isomer #6	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C	3118.4	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1	3050.3	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1	3530.0	Standard non polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #1	CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1	3172.5	Standard polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3333.6	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3595.4	Standard non polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #2	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3242.0	Standard polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #3	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C	3308.3	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #3	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C	3631.8	Standard non polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #3	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C	3285.1	Standard polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #4	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3357.9	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #4	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3657.1	Standard non polar	33892256
Salbutamol 4-O-sulfate,3TBDMS,isomer #4	CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3369.2	Standard polar	33892256
Salbutamol 4-O-sulfate,4TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3510.1	Semi standard non polar	33892256
Salbutamol 4-O-sulfate,4TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3925.2	Standard non polar	33892256
Salbutamol 4-O-sulfate,4TBDMS,isomer #1	CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3187.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Salbutamol 4-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7091000000-872b003277c5e9da6fcd	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salbutamol 4-O-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-004i-4009200000-b22b8f1b465b82eebe02	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salbutamol 4-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Salbutamol 4-O-sulfate 10V, Positive-QTOF	splash10-0udi-0049000000-00e49748ab71a7b6d08f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 20V, Positive-QTOF	splash10-0fl1-0092000000-59ac440388ac1654cd72	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 40V, Positive-QTOF	splash10-0kmj-9470000000-880d5f806e54e6e60352	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 10V, Negative-QTOF	splash10-014i-1029000000-fdb6c63646ec967a1f69	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 20V, Negative-QTOF	splash10-00di-1092000000-2f8188880b20cd70ee82	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 40V, Negative-QTOF	splash10-0kmi-8490000000-fad6aa1fe1bf53161d48	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 10V, Positive-QTOF	splash10-006t-0195000000-8b7efc2357f752016342	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 20V, Positive-QTOF	splash10-0002-0090000000-f9548594a62f85d62bd3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 40V, Positive-QTOF	splash10-0a4i-9860000000-e0b01293bb36c3955736	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 10V, Negative-QTOF	splash10-014i-0009000000-f8c499d5937e224f4e54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 20V, Negative-QTOF	splash10-01b9-2097000000-edc83f1fd1e79e471550	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 40V, Negative-QTOF	splash10-0002-9000000000-99304ed52d491999df2e	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46780103

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

Not Available

Showing metabocard for Salbutamol 4-O-sulfate (HMDB0060604)

MOL for HMDB0060604 (Salbutamol 4-O-sulfate)

3D MOL for HMDB0060604 (Salbutamol 4-O-sulfate)

3D SDF for HMDB0060604 (Salbutamol 4-O-sulfate)

3D-SDF for HMDB0060604 (Salbutamol 4-O-sulfate)

PDB for HMDB0060604 (Salbutamol 4-O-sulfate)

3D PDB for HMDB0060604 (Salbutamol 4-O-sulfate)

SMILES for HMDB0060604 (Salbutamol 4-O-sulfate)

INCHI for HMDB0060604 (Salbutamol 4-O-sulfate)

Structure for HMDB0060604 (Salbutamol 4-O-sulfate)

3D Structure for HMDB0060604 (Salbutamol 4-O-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra