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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:14 UTC

Update Date

2021-09-14 15:47:56 UTC

HMDB ID

HMDB0013855

Secondary Accession Numbers

HMDB13855

Metabolite Identification

Common Name

Sulfamethoxazole N1-glucuronide

Description

Sulfamethoxazole N1-glucuronide belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. Based on a literature review very few articles have been published on Sulfamethoxazole N1-glucuronide.

Structure

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


  Mrv0541 06151316022D          

 29 31  0  0  0  0            999 V2000
    7.7031   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -5.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -5.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089   -5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294   -5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -7.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -2.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005   -3.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -4.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -4.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650   -4.3407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5770   -2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7565   -2.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4276   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8824   -3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2112   -4.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -4.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 13 18  1  0  0  0  0
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END

HMDB0013855
     RDKit          3D
Sulfamethoxazole N1-glucuronide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.0240    5.7158    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    4.2478    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    3.4143    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    2.1139    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    0.8697    0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.3723    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.4721   -0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.4873   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -0.9644   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    0.2607   -1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -1.8135   -2.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -2.4079    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -3.1046   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.7001    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -1.4055    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -0.3971    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.3271    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    0.7790    1.5669 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3175    2.1299    1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    0.1327    2.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.1052    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.4701    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -2.1808   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.5231   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   -2.2032   -2.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498   -0.1735   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.5181   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    2.2277    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    3.4560   -0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    6.1649    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    6.0982   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338    6.0930    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    3.7151    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.2515    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -2.1065   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -1.6591   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.1968    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -3.9396   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -2.4127    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -2.2110    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.4536    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.2481    3.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -2.0394    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -3.2477   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -2.5036   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.4069   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    0.3495   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.5907   -0.6315 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  4 28  2  0
 28 29  1  0
 29  2  1  0
 16  6  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END


  Mrv0541 06151316022D          

 29 31  0  0  0  0            999 V2000
    7.7031   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -5.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -5.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089   -5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294   -5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -7.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -2.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005   -3.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -4.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -4.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650   -4.3407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5770   -2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7565   -2.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4276   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8824   -3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2112   -4.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -4.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 13 18  1  0  0  0  0
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013855

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=NO1)N(C1OC(C(O)C(O)C1O)C(O)=O)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)

> <INCHI_KEY>
BLFOMTRQSZIMKK-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O9S

> <MOLECULAR_WEIGHT>
429.402

> <EXACT_MASS>
429.084199911

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.645329686049976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.3049074170534518

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447256165330689

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320947190145928

> <JCHEM_PKA_STRONGEST_BASIC>
1.948412394562271

> <JCHEM_POLAR_SURFACE_AREA>
196.64999999999998

> <JCHEM_REFRACTIVITY>
96.922

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013855
     RDKit          3D
Sulfamethoxazole N1-glucuronide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.0240    5.7158    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    4.2478    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    3.4143    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    2.1139    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    0.8697    0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.3723    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.4721   -0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.4873   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -0.9644   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    0.2607   -1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -1.8135   -2.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -2.4079    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -3.1046   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.7001    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -1.4055    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -0.3971    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.3271    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    0.7790    1.5669 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3175    2.1299    1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    0.1327    2.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.1052    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.4701    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -2.1808   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.5231   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   -2.2032   -2.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498   -0.1735   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.5181   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    2.2277    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    3.4560   -0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    6.1649    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    6.0982   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338    6.0930    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    3.7151    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.2515    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -2.1065   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -1.6591   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.1968    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -3.9396   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -2.4127    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -2.2110    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.4536    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.2481    3.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -2.0394    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -3.2477   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -2.5036   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.4069   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    0.3495   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.5907   -0.6315 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  4 28  2  0
 28 29  1  0
 29  2  1  0
 16  6  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  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      14.379  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.080 -12.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.644 -11.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.707 -10.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.270  -9.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.625  -3.985   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.379  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.549 -12.323   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.801  -9.509   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.149  -5.450   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.922 -13.730   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      13.609  -5.450   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      16.054  -6.696   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      16.835  -8.729   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.021  -7.476   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.133  -3.985   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      15.428  -8.103   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      17.586  -6.535   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.744  -4.967   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.212  -5.128   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.491  -7.781   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.022  -7.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.649  -6.213   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.370  -3.560   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.465  -2.314   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.902  -3.399   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      22.180  -6.052   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      20.928  -8.865   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.865  -9.187   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    1    6   16                                                  
CONECT    8    2    3   11                                                  
CONECT    9    4    5   17                                                  
CONECT   10    6   12   13                                                  
CONECT   11    8                                                            
CONECT   12   10   16                                                       
CONECT   13   10   17   18                                                  
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16    7   12                                                       
CONECT   17    9   13   14   15                                             
CONECT   18   13   20   21                                                  
CONECT   19   20   23   24                                                  
CONECT   20   18   19                                                       
CONECT   21   18   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   19   27                                                  
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0013855
HETATM    1  C1  UNL     1      -1.024   5.716   0.189  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.055   4.248   0.261  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.054   3.414   0.735  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.472   2.114   0.633  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.127   0.870   0.942  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.638  -0.372   0.707  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.938  -0.472  -0.608  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.782  -1.487  -0.972  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.976  -0.964  -1.686  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.149   0.261  -1.908  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.980  -1.814  -2.153  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.202  -2.408   0.111  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.345  -3.105  -0.348  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.607  -1.700   1.364  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.967  -1.406   1.401  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.861  -0.397   1.582  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.557  -0.327   2.926  1.00  0.00           O  
HETATM   18  S1  UNL     1       1.723   0.779   1.567  1.00  0.00           S  
HETATM   19  O7  UNL     1       2.318   2.130   1.728  1.00  0.00           O  
HETATM   20  O8  UNL     1       1.744   0.133   2.938  1.00  0.00           O  
HETATM   21  C11 UNL     1       2.794  -0.105   0.473  1.00  0.00           C  
HETATM   22  C12 UNL     1       2.942  -1.470   0.595  1.00  0.00           C  
HETATM   23  C13 UNL     1       3.775  -2.181  -0.251  1.00  0.00           C  
HETATM   24  C14 UNL     1       4.486  -1.523  -1.252  1.00  0.00           C  
HETATM   25  N2  UNL     1       5.348  -2.203  -2.139  1.00  0.00           N  
HETATM   26  C15 UNL     1       4.350  -0.173  -1.384  1.00  0.00           C  
HETATM   27  C16 UNL     1       3.511   0.518  -0.527  1.00  0.00           C  
HETATM   28  N3  UNL     1      -1.727   2.228   0.093  1.00  0.00           N  
HETATM   29  O9  UNL     1      -2.020   3.456  -0.103  1.00  0.00           O  
HETATM   30  H1  UNL     1      -0.315   6.165   0.942  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.683   6.098  -0.790  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.034   6.093   0.445  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.907   3.715   1.126  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.027  -1.252   0.987  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.225  -2.106  -1.736  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.964  -1.659  -1.971  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.442  -3.197   0.289  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.081  -3.940  -0.811  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.430  -2.413   2.217  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.533  -2.211   1.355  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.508   0.454   1.326  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.450  -1.248   3.281  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.418  -2.039   1.350  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.910  -3.248  -0.180  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.291  -2.504  -1.845  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.035  -2.407  -3.101  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.910   0.350  -2.172  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.402   1.591  -0.631  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4   33
CONECT    4    5   28   28
CONECT    5    6   18
CONECT    6    7   16   34
CONECT    7    8
CONECT    8    9   12   35
CONECT    9   10   10   11
CONECT   11   36
CONECT   12   13   14   37
CONECT   13   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   41
CONECT   17   42
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   22   22   27
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25   26
CONECT   25   45   46
CONECT   26   27   27   47
CONECT   27   48
CONECT   28   29
END

HMDB0013855
     RDKit          3D
Sulfamethoxazole N1-glucuronide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.0240    5.7158    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    4.2478    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    3.4143    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    2.1139    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    0.8697    0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.3723    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.4721   -0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.4873   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -0.9644   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    0.2607   -1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -1.8135   -2.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -2.4079    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -3.1046   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.7001    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -1.4055    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -0.3971    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.3271    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    0.7790    1.5669 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3175    2.1299    1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    0.1327    2.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.1052    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.4701    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -2.1808   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.5231   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   -2.2032   -2.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498   -0.1735   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.5181   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    2.2277    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    3.4560   -0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    6.1649    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    6.0982   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338    6.0930    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    3.7151    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.2515    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -2.1065   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -1.6591   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.1968    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -3.9396   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -2.4127    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -2.2110    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.4536    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.2481    3.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -2.0394    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -3.2477   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -2.5036   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.4069   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    0.3495   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.5907   -0.6315 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  4 28  2  0
 28 29  1  0
 29  2  1  0
 16  6  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sulphamethoxazole N1-glucuronide	Generator
3,4,5-Trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylate	HMDB
3,4,5-Trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulphonamido]oxane-2-carboxylate	HMDB
3,4,5-Trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulphonamido]oxane-2-carboxylic acid	HMDB

Chemical Formula

C₁₆H₁₉N₃O₉S

Average Molecular Weight

429.402

Monoisotopic Molecular Weight

429.084199911

IUPAC Name

3,4,5-trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=NO1)N(C1OC(C(O)C(O)C1O)C(O)=O)S(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)

InChI Key

BLFOMTRQSZIMKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
1-n-glucuronide
Aminobenzenesulfonamide
Glycosyl compound
N-glycosyl compound
Benzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Oxane
Pyran
Organosulfonic acid amide
Benzenoid
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Isoxazole
Aminosulfonyl compound
Sulfonyl
Azole
Heteroaromatic compound
Secondary alcohol
Amino acid
Amino acid or derivatives
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Carboxylic acid
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organonitrogen compound
Organosulfur compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0013855)
Kidney (HMDB: HMDB0013855)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013855)
Cytoplasm (HMDB: HMDB0013855)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	6.76 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-1.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	1.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.92 m³·mol⁻¹	ChemAxon
Polarizability	39.65 Å³	ChemAxon
Number of Rings	3	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]+	196.169	31661259
DarkChem	[M-H]-	186.382	31661259
DeepCCS	[M+H]+	194.458	30932474
DeepCCS	[M-H]-	192.099	30932474
DeepCCS	[M-2H]-	225.751	30932474
DeepCCS	[M+Na]+	201.371	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	193.2	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfamethoxazole N1-glucuronide	CC1=CC(=NO1)N(C1OC(C(O)C(O)C1O)C(O)=O)S(=O)(=O)C1=CC=C(N)C=C1	6175.1	Standard polar	33892256
Sulfamethoxazole N1-glucuronide	CC1=CC(=NO1)N(C1OC(C(O)C(O)C1O)C(O)=O)S(=O)(=O)C1=CC=C(N)C=C1	3961.6	Standard non polar	33892256
Sulfamethoxazole N1-glucuronide	CC1=CC(=NO1)N(C1OC(C(O)C(O)C1O)C(O)=O)S(=O)(=O)C1=CC=C(N)C=C1	3745.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfamethoxazole N1-glucuronide,1TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3841.7	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,1TMS,isomer #2	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3881.1	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,1TMS,isomer #3	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3869.5	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,1TMS,isomer #4	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3859.3	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,1TMS,isomer #5	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3994.1	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3768.7	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #10	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3870.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #11	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3872.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #2	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3818.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #3	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3802.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #4	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3900.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #5	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3802.8	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #6	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3831.8	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #7	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3927.3	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #8	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3780.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TMS,isomer #9	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3928.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3708.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #10	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3864.8	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #11	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3790.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #12	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3795.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #13	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3772.7	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #14	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3722.3	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #2	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3719.5	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #3	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3784.8	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #4	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3760.9	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #5	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3848.8	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #6	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3841.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #7	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3743.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #8	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3715.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TMS,isomer #9	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3814.1	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	3648.3	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #10	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3753.9	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #11	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3695.4	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #2	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3732.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #3	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3738.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #4	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3693.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #5	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3794.9	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #6	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3739.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #7	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3740.7	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #8	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3737.4	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TMS,isomer #9	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3727.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3686.9	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	3526.7	Standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1	4220.5	Standard polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #2	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3695.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #2	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3624.7	Standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #2	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	4357.1	Standard polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #3	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3700.8	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #3	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3674.1	Standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #3	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	4402.7	Standard polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #4	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3736.1	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #4	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3605.4	Standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #4	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	4310.8	Standard polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #5	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3701.1	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #5	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3629.3	Standard non polar	33892256
Sulfamethoxazole N1-glucuronide,5TMS,isomer #5	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	4340.7	Standard polar	33892256
Sulfamethoxazole N1-glucuronide,6TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3695.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,6TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	3658.6	Standard non polar	33892256
Sulfamethoxazole N1-glucuronide,6TMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1	4005.0	Standard polar	33892256
Sulfamethoxazole N1-glucuronide,1TBDMS,isomer #1	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4094.3	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,1TBDMS,isomer #2	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4134.5	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,1TBDMS,isomer #3	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4115.4	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,1TBDMS,isomer #4	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4092.4	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,1TBDMS,isomer #5	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4218.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4202.8	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #10	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4339.4	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #11	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	4291.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #2	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4259.1	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #3	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4242.5	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #4	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4346.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #5	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4252.8	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #6	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4270.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #7	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4424.3	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #8	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4222.5	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,2TBDMS,isomer #9	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4382.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4343.1	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #10	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4533.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #11	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	4466.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #12	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4460.1	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #13	CC1=CC(N(C2OC(C(=O)O)C(O)C(O)C2O[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	4420.7	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #14	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	4376.1	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #2	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4349.3	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #3	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4447.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #4	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4384.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #5	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4522.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #6	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4512.8	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #7	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	4391.9	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #8	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4353.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,3TBDMS,isomer #9	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4509.7	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #1	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1	4432.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #10	CC1=CC(N(C2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[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	4551.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #11	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[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	4500.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #2	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4589.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #3	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4597.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #4	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	4491.6	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #5	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4609.2	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #6	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	4541.9	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #7	CC1=CC(N(C2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[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	4536.9	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #8	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1	4606.0	Semi standard non polar	33892256
Sulfamethoxazole N1-glucuronide,4TBDMS,isomer #9	CC1=CC(N(C2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1	4545.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamethoxazole N1-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cdi-9344200000-72d600c2b7be740540c6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamethoxazole N1-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-001i-6233539000-5404f90d9a6dc7325b76	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamethoxazole N1-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamethoxazole N1-glucuronide 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 - Sulfamethoxazole N1-glucuronide 10V, Positive-QTOF	splash10-0udi-0391500000-feed6aaf33c4dfb3e73b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 20V, Positive-QTOF	splash10-0zfr-2590000000-f126ef272ae1fb3fb718	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 40V, Positive-QTOF	splash10-0zfr-9860000000-9d16f244761a148050f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 10V, Negative-QTOF	splash10-0ufr-0094400000-86b3eeeec5af8981c016	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 20V, Negative-QTOF	splash10-0udi-1191000000-019061382caa175464f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 40V, Negative-QTOF	splash10-0a6r-2970000000-c1935e224195db32fe67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 10V, Positive-QTOF	splash10-03di-0200900000-5eaead3a875f6d1ab4d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 20V, Positive-QTOF	splash10-0a59-0906500000-57757b81e0d00f2728b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 40V, Positive-QTOF	splash10-00kf-9220000000-9eb9e490a36107d708b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 10V, Negative-QTOF	splash10-004i-0100900000-25c83d11a98d59108564	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 20V, Negative-QTOF	splash10-0k97-0092200000-e7b9c2033b9a61316a02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxazole N1-glucuronide 40V, Negative-QTOF	splash10-0a4l-9500000000-1d8e407441742eb80438	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

28573043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75213081

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 Sulfamethoxazole N1-glucuronide (HMDB0013855)

MOL for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

3D MOL for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

3D SDF for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

3D-SDF for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

PDB for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

3D PDB for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

SMILES for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

INCHI for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

Structure for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

3D Structure for HMDB0013855 (Sulfamethoxazole N1-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra