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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:04:10 UTC

Update Date

2021-09-14 14:57:52 UTC

HMDB ID

HMDB0060862

Secondary Accession Numbers

HMDB60862

Metabolite Identification

Common Name

p-O-glucuronide rosiglitazone

Description

p-O-glucuronide rosiglitazone is a metabolite of rosiglitazone. Rosiglitazone is an antidiabetic drug in the thiazolidinedione class of drugs. It works as an insulin sensitizer, by binding to the PPAR receptors in fat cells and making the cells more responsive to insulin. It is marketed by the pharmaceutical company GlaxoSmithKline (GSK) as a stand-alone drug (Avandia) and in combination with metformin (Avandamet) or with glimepiride (Avandaryl). Annual sales peaked at approximately $2.5bn in 2006, but declined after reports of adverse effects. (Wikipedia)

Structure

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


  Mrv0541 07041312042D          

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M  END

HMDB0060862
     RDKit          3D
p-O-glucuronide rosiglitazone
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M  END


  Mrv0541 07041312042D          

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 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060862

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O10S/c1-27(8-9-35-13-4-2-12(3-5-13)10-15-21(31)26-24(34)38-15)16-7-6-14(11-25-16)36-23-19(30)17(28)18(29)20(37-23)22(32)33/h2-7,11,15,17-20,23,28-30H,8-10H2,1H3,(H,32,33)(H,26,31,34)

> <INCHI_KEY>
QGESYIGEZXWVIN-UHFFFAOYSA-N

> <FORMULA>
C24H27N3O10S

> <MOLECULAR_WEIGHT>
549.55

> <EXACT_MASS>
549.141714789

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.71157158172748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]pyridin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-0.8424999665667846

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.6603850891413865

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.96882656268625

> <JCHEM_PKA_STRONGEST_BASIC>
5.6229542867045925

> <JCHEM_POLAR_SURFACE_AREA>
187.98000000000002

> <JCHEM_REFRACTIVITY>
131.7826

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]pyridin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060862
     RDKit          3D
p-O-glucuronide rosiglitazone
 65 68  0  0  0  0  0  0  0  0999 V2000
    1.4651    0.4925   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    0.2720    0.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.2727    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    1.6471    2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    2.1627    1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.8091    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    0.7641    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    0.4321    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    1.1611   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    0.8643   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -0.1377   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -1.6884   -0.9794 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653   -2.3859   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902   -3.4366    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733   -1.4851   -0.7673 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961   -0.6393   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -0.2665   -2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    2.2110   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    2.5409   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    0.0741    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.1519   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -0.0548   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -0.3374    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -0.5471    1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -0.4993    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660   -1.7571    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6216   -1.6873    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857   -3.0568    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4096   -3.2288    0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502   -4.1326   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1935   -0.8435   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889   -0.8084   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6855    0.5658   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9510    0.9248   -1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    0.6090    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011    1.8249    0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.4048    2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.2023    1.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -0.0346   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.5328   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.0493   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.4940    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.0409    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.5860    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    2.3056    2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    0.1648    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -0.3911    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139    0.4051    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    1.7769   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    0.1715   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447   -1.4212   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    2.7860   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    3.3822   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    0.3709   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.0167   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -0.2878   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -1.2074    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925   -4.0514   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8900   -1.2858   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8143   -0.1686   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5047    1.2951   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5056    0.7586   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    0.6335    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    1.6935    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -0.6276    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  2  0
 19  6  1  0
 38 20  1  0
 16 11  1  0
 35 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 25 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0     -22.473  -7.275   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -22.473  -5.735   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -21.140  -4.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.806  -5.735   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -18.472  -4.965   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -17.139  -5.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.805  -4.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.471  -5.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.471  -7.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.138  -8.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.138  -9.585   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0     -11.892 -10.490   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0     -12.368 -11.955   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -11.462 -13.201   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0     -13.908 -11.955   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -14.383 -10.490   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -15.848 -10.014   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -15.805  -8.045   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.139  -7.275   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -23.807  -4.965   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.141  -5.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -26.474  -4.965   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -26.474  -3.425   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -27.808  -2.655   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -29.142  -3.425   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -29.142  -4.965   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -30.475  -5.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -31.809  -4.965   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -33.143  -5.735   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -31.809  -3.425   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -33.143  -2.655   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -30.475  -2.655   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -30.475  -1.115   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -30.475  -7.275   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -31.809  -8.045   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -29.142  -8.045   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -25.141  -2.655   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -23.807  -3.425   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18    9   19                                                       
CONECT   19   18    6                                                       
CONECT   20    2   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   23   38                                                       
CONECT   38   37   20                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0060862
HETATM    1  C1  UNL     1       1.465   0.493  -0.566  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.768   0.272   0.664  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.502   0.273   1.940  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.984   1.647   2.267  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.834   2.163   1.334  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.071   1.809   0.922  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.788   0.764   1.443  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.075   0.432   0.980  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.658   1.161  -0.026  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.010   0.864  -0.542  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.981  -0.138  -1.651  1.00  0.00           C  
HETATM   12  S1  UNL     1       7.239  -1.688  -0.979  1.00  0.00           S  
HETATM   13  C10 UNL     1       8.765  -2.386  -0.364  1.00  0.00           C  
HETATM   14  O2  UNL     1       8.890  -3.437   0.278  1.00  0.00           O  
HETATM   15  N2  UNL     1       9.773  -1.485  -0.767  1.00  0.00           N  
HETATM   16  C11 UNL     1       9.396  -0.639  -1.823  1.00  0.00           C  
HETATM   17  O3  UNL     1      10.059  -0.267  -2.842  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.940   2.211  -0.551  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.683   2.541  -0.104  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.621   0.074   0.725  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.416   0.152  -0.376  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.797  -0.055  -0.248  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.405  -0.337   0.948  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.741  -0.547   1.135  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.691  -0.499   0.126  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.266  -1.757   0.025  1.00  0.00           O  
HETATM   27  C19 UNL     1      -7.622  -1.687   0.194  1.00  0.00           C  
HETATM   28  C20 UNL     1      -8.186  -3.057   0.139  1.00  0.00           C  
HETATM   29  O6  UNL     1      -9.410  -3.229   0.276  1.00  0.00           O  
HETATM   30  O7  UNL     1      -7.350  -4.133  -0.063  1.00  0.00           O  
HETATM   31  C21 UNL     1      -8.193  -0.844  -0.954  1.00  0.00           C  
HETATM   32  O8  UNL     1      -9.589  -0.808  -0.814  1.00  0.00           O  
HETATM   33  C22 UNL     1      -7.686   0.566  -0.810  1.00  0.00           C  
HETATM   34  O9  UNL     1      -6.951   0.925  -1.960  1.00  0.00           O  
HETATM   35  C23 UNL     1      -6.708   0.609   0.341  1.00  0.00           C  
HETATM   36  O10 UNL     1      -6.001   1.825   0.174  1.00  0.00           O  
HETATM   37  C24 UNL     1      -2.524  -0.405   2.050  1.00  0.00           C  
HETATM   38  N3  UNL     1      -1.213  -0.202   1.895  1.00  0.00           N  
HETATM   39  H1  UNL     1       0.934  -0.035  -1.409  1.00  0.00           H  
HETATM   40  H2  UNL     1       1.548   1.533  -0.888  1.00  0.00           H  
HETATM   41  H3  UNL     1       2.458  -0.049  -0.535  1.00  0.00           H  
HETATM   42  H4  UNL     1       2.253  -0.494   1.846  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.830  -0.041   2.779  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.433   1.586   3.304  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.088   2.306   2.418  1.00  0.00           H  
HETATM   46  H8  UNL     1       4.404   0.165   2.239  1.00  0.00           H  
HETATM   47  H9  UNL     1       6.605  -0.391   1.409  1.00  0.00           H  
HETATM   48  H10 UNL     1       8.614   0.405   0.293  1.00  0.00           H  
HETATM   49  H11 UNL     1       8.559   1.777  -0.837  1.00  0.00           H  
HETATM   50  H12 UNL     1       7.521   0.172  -2.579  1.00  0.00           H  
HETATM   51  H13 UNL     1      10.745  -1.421  -0.337  1.00  0.00           H  
HETATM   52  H14 UNL     1       6.413   2.786  -1.354  1.00  0.00           H  
HETATM   53  H15 UNL     1       4.109   3.382  -0.525  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.025   0.371  -1.349  1.00  0.00           H  
HETATM   55  H17 UNL     1      -3.405   0.017  -1.158  1.00  0.00           H  
HETATM   56  H18 UNL     1      -5.278  -0.288  -0.903  1.00  0.00           H  
HETATM   57  H19 UNL     1      -7.846  -1.207   1.166  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.592  -4.051  -0.731  1.00  0.00           H  
HETATM   59  H21 UNL     1      -7.890  -1.286  -1.908  1.00  0.00           H  
HETATM   60  H22 UNL     1      -9.814  -0.169  -0.067  1.00  0.00           H  
HETATM   61  H23 UNL     1      -8.505   1.295  -0.617  1.00  0.00           H  
HETATM   62  H24 UNL     1      -7.506   0.759  -2.787  1.00  0.00           H  
HETATM   63  H25 UNL     1      -7.151   0.634   1.332  1.00  0.00           H  
HETATM   64  H26 UNL     1      -5.038   1.694   0.254  1.00  0.00           H  
HETATM   65  H27 UNL     1      -2.974  -0.628   3.005  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   20
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6
CONECT    6    7    7   19
CONECT    7    8   46
CONECT    8    9    9   47
CONECT    9   10   18
CONECT   10   11   48   49
CONECT   11   12   16   50
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   51
CONECT   16   17   17
CONECT   18   19   19   52
CONECT   19   53
CONECT   20   21   21   38
CONECT   21   22   54
CONECT   22   23   23   55
CONECT   23   24   37
CONECT   24   25
CONECT   25   26   35   56
CONECT   26   27
CONECT   27   28   31   57
CONECT   28   29   29   30
CONECT   30   58
CONECT   31   32   33   59
CONECT   32   60
CONECT   33   34   35   61
CONECT   34   62
CONECT   35   36   63
CONECT   36   64
CONECT   37   38   38   65
END

HMDB0060862
     RDKit          3D
p-O-glucuronide rosiglitazone
 65 68  0  0  0  0  0  0  0  0999 V2000
    1.4651    0.4925   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    0.2720    0.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.2727    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    1.6471    2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    2.1627    1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.8091    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    0.7641    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    0.4321    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    1.1611   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    0.8643   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -0.1377   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -1.6884   -0.9794 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653   -2.3859   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902   -3.4366    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733   -1.4851   -0.7673 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961   -0.6393   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -0.2665   -2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    2.2110   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    2.5409   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    0.0741    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.1519   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -0.0548   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -0.3374    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -0.5471    1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -0.4993    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660   -1.7571    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6216   -1.6873    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857   -3.0568    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4096   -3.2288    0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502   -4.1326   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1935   -0.8435   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889   -0.8084   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6855    0.5658   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9510    0.9248   -1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    0.6090    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011    1.8249    0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.4048    2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.2023    1.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -0.0346   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.5328   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.0493   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.4940    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.0409    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.5860    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    2.3056    2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    0.1648    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -0.3911    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139    0.4051    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    1.7769   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    0.1715   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447   -1.4212   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    2.7860   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    3.3822   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    0.3709   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.0167   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -0.2878   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -1.2074    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925   -4.0514   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8900   -1.2858   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8143   -0.1686   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5047    1.2951   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5056    0.7586   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    0.6335    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    1.6935    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -0.6276    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  2  0
 19  6  1  0
 38 20  1  0
 16 11  1  0
 35 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 25 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₇N₃O₁₀S

Average Molecular Weight

549.55

Monoisotopic Molecular Weight

549.141714789

IUPAC Name

6-({6-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]pyridin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({6-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]pyridin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=N1

InChI Identifier

InChI=1S/C24H27N3O10S/c1-27(8-9-35-13-4-2-12(3-5-13)10-15-21(31)26-24(34)38-15)16-7-6-14(11-25-16)36-23-19(30)17(28)18(29)20(37-23)22(32)33/h2-7,11,15,17-20,23,28-30H,8-10H2,1H3,(H,32,33)(H,26,31,34)

InChI Key

QGESYIGEZXWVIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Aminopyridine
Hydroxypyridine
Thiazolidinedione
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Imidolactam
Pyridine
Dicarboximide
Heteroaromatic compound
Thiazolidine
Amino acid or derivatives
Carbonic acid derivative
Thiocarbamic acid derivative
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Secondary amine
Amine
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen 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: HMDB0060862)

Organ

Kidney (HMDB: HMDB0060862)
Liver (HMDB: HMDB0060862)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060862)

Cellular substructure

Cytoplasm (HMDB: HMDB0060862)

Source

Endogenous

Endogenous (HMDB: HMDB0060862)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Rosiglitazone Metabolism Pathway (PathBank: SMP0000653)

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	0.98 g/L	ALOGPS
logP	0.78	ALOGPS
logP	-0.84	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	5.62	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.78 m³·mol⁻¹	ChemAxon
Polarizability	53.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	223.379	31661259
DarkChem	[M-H]-	215.955	31661259
DeepCCS	[M+H]+	207.359	30932474
DeepCCS	[M-H]-	204.963	30932474
DeepCCS	[M-2H]-	237.847	30932474
DeepCCS	[M+Na]+	213.271	30932474
AllCCS	[M+H]+	222.8	32859911
AllCCS	[M+H-H2O]+	221.4	32859911
AllCCS	[M+NH4]+	224.0	32859911
AllCCS	[M+Na]+	224.4	32859911
AllCCS	[M-H]-	210.8	32859911
AllCCS	[M+Na-2H]-	212.4	32859911
AllCCS	[M+HCOO]-	214.3	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.	4.03 minutes	32390414
Predicted by Siyang on May 30, 2022	10.549 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1108.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.0 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	423.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	521.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	715.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	335.4 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	1085.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	399.3 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	137.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-O-glucuronide rosiglitazone	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=N1	5634.2	Standard polar	33892256
p-O-glucuronide rosiglitazone	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=N1	4510.9	Standard non polar	33892256
p-O-glucuronide rosiglitazone	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=N1	5033.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-O-glucuronide rosiglitazone,1TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=N1	5151.0	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,1TMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=N1	5178.7	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,1TMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=N1	5173.0	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,1TMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=N1	5149.2	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,1TMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=N1	5042.8	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=N1	5043.9	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #10	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=N1	4883.9	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	5072.0	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	5069.1	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=N1	4908.9	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=N1	5055.3	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #6	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	5090.6	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #7	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=N1	4938.1	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #8	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=N1	5058.5	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TMS,isomer #9	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=N1	4947.2	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	4953.7	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #10	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=N1	4812.7	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	4958.8	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=N1	4779.3	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	5009.9	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	4810.2	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #6	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	4823.4	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #7	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	4962.4	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #8	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=N1	4787.6	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TMS,isomer #9	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	4828.0	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,4TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	4881.7	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,4TMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	4702.6	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,4TMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	4729.5	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,4TMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	4732.8	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,4TMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	4711.4	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,1TBDMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	5411.0	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,1TBDMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	5446.3	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,1TBDMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	5431.4	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,1TBDMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=N1	5406.1	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,1TBDMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=N1	5272.7	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	5507.0	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #10	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=N1	5318.0	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	5571.3	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	5564.2	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	5340.1	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	5526.3	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #6	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	5583.9	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #7	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	5371.9	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #8	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	5519.2	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,2TBDMS,isomer #9	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	5370.3	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(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)C=N1	5591.7	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #10	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	5432.2	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(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)C=N1	5604.2	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	5413.7	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(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)C=N1	5648.0	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	5448.5	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #6	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	5459.2	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #7	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2OC(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)C=N1	5612.0	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #8	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	5427.5	Semi standard non polar	33892256
p-O-glucuronide rosiglitazone,3TBDMS,isomer #9	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	5466.1	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 - p-O-glucuronide rosiglitazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-057u-9520220000-a75c8b98985881fb62ec	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (2 TMS) - 70eV, Positive	splash10-004r-3931123000-126b84f8f5ea4c70dea8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS ("p-O-glucuronide rosiglitazone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-O-glucuronide rosiglitazone GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - p-O-glucuronide rosiglitazone 10V, Positive-QTOF	splash10-0kn9-0119060000-6ab0c7a922df4dcb2d5e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 20V, Positive-QTOF	splash10-0ab9-0529000000-7218e2a715610c2d5f9b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 40V, Positive-QTOF	splash10-0pi0-0965000000-36691cfdff53d753a141	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 10V, Negative-QTOF	splash10-0fdk-1326290000-a031fcbf88059092b04a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 20V, Negative-QTOF	splash10-0fdo-6339420000-eda0eb27f9c09abc05a0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 40V, Negative-QTOF	splash10-0006-9203000000-2b7ea90b0cbfed36d8ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 10V, Positive-QTOF	splash10-004i-0019030000-7222feddc4e1b2e512ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 20V, Positive-QTOF	splash10-004i-0007980000-829d47bca1e068442855	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 40V, Positive-QTOF	splash10-0f7c-0945810000-8d662c6c1a967bbcd61b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 10V, Negative-QTOF	splash10-0092-1350390000-52670fa142c83ab991e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 20V, Negative-QTOF	splash10-0006-9001320000-fabfbdaeae08f1e88add	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-O-glucuronide rosiglitazone 40V, Negative-QTOF	splash10-0006-9200010000-a77181f3b0978f5e033c	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

Name	SMPDB/PathBank	KEGG
Rosiglitazone Metabolism Pathway		Not Available

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

78069861

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 p-O-glucuronide rosiglitazone (HMDB0060862)

MOL for HMDB0060862 (p-O-glucuronide rosiglitazone)

3D MOL for HMDB0060862 (p-O-glucuronide rosiglitazone)

3D SDF for HMDB0060862 (p-O-glucuronide rosiglitazone)

3D-SDF for HMDB0060862 (p-O-glucuronide rosiglitazone)

PDB for HMDB0060862 (p-O-glucuronide rosiglitazone)

3D PDB for HMDB0060862 (p-O-glucuronide rosiglitazone)

SMILES for HMDB0060862 (p-O-glucuronide rosiglitazone)

INCHI for HMDB0060862 (p-O-glucuronide rosiglitazone)

Structure for HMDB0060862 (p-O-glucuronide rosiglitazone)

3D Structure for HMDB0060862 (p-O-glucuronide rosiglitazone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra