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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-12 17:32:01 UTC

Update Date

2019-07-23 07:14:32 UTC

HMDB ID

HMDB0060529

Secondary Accession Numbers

HMDB60529

Metabolite Identification

Common Name

5-Hydroxysulfamethoxazole

Description

5-Hydroxysulfamethoxazole belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. 5-Hydroxysulfamethoxazole is a moderately basic compound (based on its pKa).

Structure

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

HMDB0060529
     RDKit          3D
5-Hydroxysulfamethoxazole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.2364   -1.5991   -0.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.6503   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.5357    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.4542    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.2233   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    2.4195   -0.5217 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3918    3.7948   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.1075   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    2.4147    0.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    1.2954    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.0763    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -0.6698    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.0449    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -2.9880    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.0772    2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    1.2243    2.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    0.0580   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.8833   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -2.5236    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -1.3250   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    0.7509    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    2.3815    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    3.2947    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.2376   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -2.1654   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -2.3002    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -3.7697    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -0.1597   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -1.7914   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 16 10  2  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
 18 29  1  0
M  END


  Mrv0541 07261314102D          

 18 19  0  0  0  0            999 V2000
    6.6390   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -2.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -4.2350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8929   -4.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028   -4.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874   -4.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028   -3.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060529

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)

> <INCHI_KEY>
CECJOLRUXWTJHV-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O4S

> <MOLECULAR_WEIGHT>
269.277

> <EXACT_MASS>
269.047026545

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.002551652984785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.2563605679999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.21372847421808

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.121098302927834

> <JCHEM_PKA_STRONGEST_BASIC>
1.943211208800689

> <JCHEM_POLAR_SURFACE_AREA>
118.44999999999999

> <JCHEM_REFRACTIVITY>
66.03949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060529
     RDKit          3D
5-Hydroxysulfamethoxazole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.2364   -1.5991   -0.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.6503   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.5357    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.4542    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.2233   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    2.4195   -0.5217 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3918    3.7948   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.1075   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    2.4147    0.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    1.2954    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.0763    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -0.6698    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.0449    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -2.9880    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.0772    2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    1.2243    2.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    0.0580   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.8833   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -2.5236    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -1.3250   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    0.7509    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    2.3815    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    3.2947    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.2376   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -2.1654   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -2.3002    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -3.7697    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -0.1597   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -1.7914   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 16 10  2  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
 18 29  1  0
M  END

HEADER    PROTEIN                                 26-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JUL-13         0                                  
HETATM    1  C   UNK     0      12.393  -7.905   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.059  -7.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.059  -5.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.727  -7.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.727  -5.595   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.393  -4.825   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.725  -4.825   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0      15.060  -7.905   0.000  0.00  0.00           S+0
HETATM    9  N   UNK     0      16.600  -7.905   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      18.140  -7.905   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      19.045  -9.151   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      20.510  -8.675   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.510  -7.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.045  -6.660   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.050  -7.135   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.820  -5.802   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      15.060  -6.365   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      15.060  -9.445   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    6    7                                                  
CONECT    4    1    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    3                                                       
CONECT    7    3                                                            
CONECT    8    4    9   17   18                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    8                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0060529
HETATM    1  N1  UNL     1      -4.236  -1.599  -0.284  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.169  -0.650  -0.345  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.199   0.536   0.356  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.202   1.454   0.319  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.065   1.223  -0.461  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.187   2.420  -0.522  1.00  0.00           S  
HETATM    7  O1  UNL     1      -0.392   3.795  -0.781  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.074   2.108  -1.720  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.178   2.415   0.860  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.959   1.295   1.220  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.141   0.076   0.616  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.033  -0.670   1.373  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.448  -2.045   0.996  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.584  -2.988   1.566  1.00  0.00           O  
HETATM   15  O4  UNL     1       3.362   0.077   2.376  1.00  0.00           O  
HETATM   16  N3  UNL     1       2.768   1.224   2.334  1.00  0.00           N  
HETATM   17  C9  UNL     1      -1.026   0.058  -1.155  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.050  -0.883  -1.115  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.128  -2.524   0.185  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.136  -1.325  -0.734  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.076   0.751   0.979  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.250   2.381   0.880  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.194   3.295   1.457  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.667  -0.238  -0.303  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.439  -2.165  -0.111  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.462  -2.300   1.356  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.594  -3.770   0.982  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.171  -0.160  -1.777  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.987  -1.791  -1.674  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3   18
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6   17
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   23
CONECT   10   11   16   16
CONECT   11   12   12   24
CONECT   12   13   15
CONECT   13   14   25   26
CONECT   14   27
CONECT   15   16
CONECT   17   18   18   28
CONECT   18   29
END

HMDB0060529
     RDKit          3D
5-Hydroxysulfamethoxazole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.2364   -1.5991   -0.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.6503   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.5357    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.4542    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.2233   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    2.4195   -0.5217 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3918    3.7948   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.1075   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    2.4147    0.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    1.2954    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.0763    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -0.6698    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.0449    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -2.9880    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.0772    2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    1.2243    2.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    0.0580   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.8833   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -2.5236    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -1.3250   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    0.7509    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    2.3815    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    3.2947    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.2376   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -2.1654   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -2.3002    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -3.7697    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -0.1597   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -1.7914   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 16 10  2  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
 18 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Hydroxysulphamethoxazole	Generator
4-Amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzenesulfonamide	HMDB
4-Amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzene-1-sulphonamide	Generator

Chemical Formula

C₁₀H₁₁N₃O₄S

Average Molecular Weight

269.277

Monoisotopic Molecular Weight

269.047026545

IUPAC Name

4-amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzene-1-sulfonamide

Traditional Name

4-amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzenesulfonamide

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1

InChI Identifier

InChI=1S/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)

InChI Key

CECJOLRUXWTJHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Organosulfonic acid amide
Imidolactam
Azole
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Aminosulfonyl compound
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary amine
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060529)

Organ

Kidney (HMDB: HMDB0060529)
Liver (HMDB: HMDB0060529)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060529)

Cellular substructure

Cytoplasm (HMDB: HMDB0060529)

Source

Endogenous

Endogenous (HMDB: HMDB0060529)

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	1.36 g/L	ALOGPS
logP	0.48	ALOGPS
logP	-0.26	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.12	ChemAxon
pKa (Strongest Basic)	1.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.04 m³·mol⁻¹	ChemAxon
Polarizability	26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	161.074	31661259
DarkChem	[M-H]-	163.009	31661259
DeepCCS	[M+H]+	170.445	30932474
DeepCCS	[M-H]-	168.087	30932474
DeepCCS	[M-2H]-	200.973	30932474
DeepCCS	[M+Na]+	176.538	30932474
AllCCS	[M+H]+	160.5	32859911
AllCCS	[M+H-H2O]+	156.8	32859911
AllCCS	[M+NH4]+	163.8	32859911
AllCCS	[M+Na]+	164.8	32859911
AllCCS	[M-H]-	156.4	32859911
AllCCS	[M+Na-2H]-	156.3	32859911
AllCCS	[M+HCOO]-	156.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.98 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9749 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	903.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	269.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	75.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	260.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	409.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	154.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	705.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	168.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1150.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	540.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	224.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	270.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxysulfamethoxazole	NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1	4478.6	Standard polar	33892256
5-Hydroxysulfamethoxazole	NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1	2784.9	Standard non polar	33892256
5-Hydroxysulfamethoxazole	NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1	2722.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxysulfamethoxazole,1TMS,isomer #1	C[Si](C)(C)OCC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1	2918.4	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NOC(CO)=C2)C=C1	3015.5	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,1TMS,isomer #3	C[Si](C)(C)N(C1=NOC(CO)=C1)S(=O)(=O)C1=CC=C(N)C=C1	2762.6	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NOC(CO[Si](C)(C)C)=C2)C=C1	3014.7	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NOC(CO[Si](C)(C)C)=C2)C=C1	2680.1	Standard non polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NOC(CO[Si](C)(C)C)=C2)C=C1	3712.6	Standard polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #2	C[Si](C)(C)OCC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	2698.7	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #2	C[Si](C)(C)OCC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	2642.2	Standard non polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #2	C[Si](C)(C)OCC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3826.8	Standard polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NOC(CO)=C2)C=C1)[Si](C)(C)C	2840.8	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NOC(CO)=C2)C=C1)[Si](C)(C)C	2731.2	Standard non polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NOC(CO)=C2)C=C1)[Si](C)(C)C	3760.1	Standard polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C)C=C1	2803.6	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C)C=C1	2701.9	Standard non polar	33892256
5-Hydroxysulfamethoxazole,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C)C=C1	3602.4	Standard polar	33892256
5-Hydroxysulfamethoxazole,3TMS,isomer #1	C[Si](C)(C)OCC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	2807.2	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,3TMS,isomer #1	C[Si](C)(C)OCC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	2772.4	Standard non polar	33892256
5-Hydroxysulfamethoxazole,3TMS,isomer #1	C[Si](C)(C)OCC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3454.8	Standard polar	33892256
5-Hydroxysulfamethoxazole,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	2764.4	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	2750.9	Standard non polar	33892256
5-Hydroxysulfamethoxazole,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3326.5	Standard polar	33892256
5-Hydroxysulfamethoxazole,3TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2682.8	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,3TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2822.5	Standard non polar	33892256
5-Hydroxysulfamethoxazole,3TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3381.5	Standard polar	33892256
5-Hydroxysulfamethoxazole,4TMS,isomer #1	C[Si](C)(C)OCC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	2686.7	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,4TMS,isomer #1	C[Si](C)(C)OCC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	2854.0	Standard non polar	33892256
5-Hydroxysulfamethoxazole,4TMS,isomer #1	C[Si](C)(C)OCC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3167.7	Standard polar	33892256
5-Hydroxysulfamethoxazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1	3164.7	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NOC(CO)=C2)C=C1	3273.6	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NOC(CO)=C1)S(=O)(=O)C1=CC=C(N)C=C1	3026.1	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NOC(CO[Si](C)(C)C(C)(C)C)=C2)C=C1	3516.1	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NOC(CO[Si](C)(C)C(C)(C)C)=C2)C=C1	3124.6	Standard non polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NOC(CO[Si](C)(C)C(C)(C)C)=C2)C=C1	3748.8	Standard polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3209.2	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3116.3	Standard non polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3826.0	Standard polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NOC(CO)=C2)C=C1)[Si](C)(C)C(C)(C)C	3377.8	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NOC(CO)=C2)C=C1)[Si](C)(C)C(C)(C)C	3153.6	Standard non polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NOC(CO)=C2)C=C1)[Si](C)(C)C(C)(C)C	3690.6	Standard polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C(C)(C)C)C=C1	3316.1	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C(C)(C)C)C=C1	3146.9	Standard non polar	33892256
5-Hydroxysulfamethoxazole,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C(C)(C)C)C=C1	3624.2	Standard polar	33892256
5-Hydroxysulfamethoxazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	3548.0	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	3403.0	Standard non polar	33892256
5-Hydroxysulfamethoxazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	3582.1	Standard polar	33892256
5-Hydroxysulfamethoxazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	3487.1	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	3428.5	Standard non polar	33892256
5-Hydroxysulfamethoxazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NOC(CO[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	3518.1	Standard polar	33892256
5-Hydroxysulfamethoxazole,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3418.7	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3462.0	Standard non polar	33892256
5-Hydroxysulfamethoxazole,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NOC(CO)=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3493.8	Standard polar	33892256
5-Hydroxysulfamethoxazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	3597.1	Semi standard non polar	33892256
5-Hydroxysulfamethoxazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	3731.0	Standard non polar	33892256
5-Hydroxysulfamethoxazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	3409.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxysulfamethoxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmi-7940000000-b17e591f81c3a4ebe73d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxysulfamethoxazole GC-MS (1 TMS) - 70eV, Positive	splash10-05i0-9811000000-763d8e3ff4eeff9a5214	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxysulfamethoxazole 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 - 5-Hydroxysulfamethoxazole 10V, Positive-QTOF	splash10-00di-0590000000-90f0ebf2555057e820cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 20V, Positive-QTOF	splash10-052b-8940000000-7e26a98aa48491b00bdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 40V, Positive-QTOF	splash10-00wc-9100000000-29d3f341f7ad9590ca92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 10V, Negative-QTOF	splash10-014i-0290000000-2590ed69eadd8fd17bf8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 20V, Negative-QTOF	splash10-0670-3690000000-54c768f35644640e839c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 40V, Negative-QTOF	splash10-0006-9400000000-ac337a7ea56b3f4af873	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 10V, Negative-QTOF	splash10-014i-0090000000-669a7a7aa5a645bd1942	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 20V, Negative-QTOF	splash10-07vj-1980000000-340c8958475c8273b47b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 40V, Negative-QTOF	splash10-000e-6950000000-bd4693efb4bef1b9d0d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 10V, Positive-QTOF	splash10-00di-0290000000-b681dfbcadb8285aae7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 20V, Positive-QTOF	splash10-0a4i-4910000000-dd8ed17e1c438b97afcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxysulfamethoxazole 40V, Positive-QTOF	splash10-00kf-9300000000-99bb5b968454058dd40b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

10355717

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 5-Hydroxysulfamethoxazole (HMDB0060529)

MOL for HMDB0060529 (5-Hydroxysulfamethoxazole)

3D MOL for HMDB0060529 (5-Hydroxysulfamethoxazole)

3D SDF for HMDB0060529 (5-Hydroxysulfamethoxazole)

3D-SDF for HMDB0060529 (5-Hydroxysulfamethoxazole)

PDB for HMDB0060529 (5-Hydroxysulfamethoxazole)

3D PDB for HMDB0060529 (5-Hydroxysulfamethoxazole)

SMILES for HMDB0060529 (5-Hydroxysulfamethoxazole)

INCHI for HMDB0060529 (5-Hydroxysulfamethoxazole)

Structure for HMDB0060529 (5-Hydroxysulfamethoxazole)

3D Structure for HMDB0060529 (5-Hydroxysulfamethoxazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra