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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:03:50 UTC

Update Date

2021-09-14 14:57:51 UTC

HMDB ID

HMDB0060857

Secondary Accession Numbers

HMDB60857

Metabolite Identification

Common Name

o-O-glucuronide rosiglitazone

Description

o-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 07041312032D          

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M  END

HMDB0060857
     RDKit          3D
o-O-glucuronide rosiglitazone
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M  END


  Mrv0541 07041312032D          

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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 21 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060857

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
YDRMOALONMVDNG-UHFFFAOYSA-N

> <FORMULA>
C24H27N3O10S

> <MOLECULAR_WEIGHT>
549.55

> <EXACT_MASS>
549.141714789

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.86985621159124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[(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>
0.55

> <JCHEM_LOGP>
-0.9064891996476961

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.726050310993076

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.200121364593021

> <JCHEM_PKA_STRONGEST_BASIC>
5.971967371234338

> <JCHEM_POLAR_SURFACE_AREA>
187.98000000000002

> <JCHEM_REFRACTIVITY>
131.7826

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[(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

$$$$

HMDB0060857
     RDKit          3D
o-O-glucuronide rosiglitazone
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.4233    0.3264   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -0.7298    0.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -0.6386    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.8291    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    0.1836    1.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.2923    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.3068    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.4658    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    0.6158    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    0.7333    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971   -0.0913    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    0.2317    0.2518 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    1.1944   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8760    2.0379   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    0.7429   -2.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699    0.3705   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    0.4072   -1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.4060    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.5597    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -1.8363   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -3.0078   -0.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -4.0733   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -4.0128   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -2.8503   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -1.7018   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -0.6382   -0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.6343    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    0.7327    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    0.1281    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    0.3153    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796    0.9604    2.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2674   -0.1848    1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    0.6224   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5995    0.8842   -0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    1.9129   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    2.2866   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    1.5853   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    1.0691   -2.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.2894   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.1134   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    1.3113   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.3509    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    0.3844    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.7084    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -1.8375    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    1.9897   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    2.2831   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    1.8110    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7147    0.4927    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879   -1.1814    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309    0.6923   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.0752    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.3499    2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -5.0104   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -4.9053   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -2.8260   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    0.9747    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815   -0.9560    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -0.8132    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077   -0.1215   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.1089   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    2.6691   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829    1.4539   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095    2.5442   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    0.0944   -2.1079 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  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 19  6  1  0
 25 20  1  0
 37 27  1  0
 16 11  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
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 29 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
 38 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     -17.139  -7.275   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -17.139  -5.735   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -15.805  -4.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.471  -5.735   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.138  -4.965   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -11.804  -5.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.470  -4.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.137  -5.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.137  -7.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.803  -8.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.803  -9.585   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -6.557 -10.490   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -7.033 -11.955   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.128 -13.201   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -8.573 -11.955   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -9.049 -10.490   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.513 -10.014   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.470  -8.045   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.804  -7.275   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.472  -4.965   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -19.806  -5.735   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -19.806  -7.275   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -21.140  -8.045   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -21.140  -9.585   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -22.473 -10.355   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -23.807  -9.585   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -25.141 -10.355   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -23.807  -8.045   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -25.141  -7.275   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -22.473  -7.275   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -22.473  -5.735   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -22.473 -11.895   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -23.807 -12.665   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -21.140 -12.665   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -21.140  -4.965   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -21.140  -3.425   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.806  -2.655   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -18.472  -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   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30                                                            
CONECT   32   25   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   21   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   20                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0060857
HETATM    1  C1  UNL     1      -0.423   0.326  -0.721  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.878  -0.730   0.193  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.528  -0.639   1.581  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.954  -0.829   1.821  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.638   0.184   1.109  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.022   0.292   1.125  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.610   1.307   0.403  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.000   1.466   0.382  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.830   0.616   1.079  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.300   0.733   1.082  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.997  -0.091   0.046  1.00  0.00           C  
HETATM   12  S1  UNL     1       9.785   0.232   0.252  1.00  0.00           S  
HETATM   13  C10 UNL     1       9.989   1.194  -1.271  1.00  0.00           C  
HETATM   14  O2  UNL     1      10.876   2.038  -1.541  1.00  0.00           O  
HETATM   15  N2  UNL     1       8.897   0.743  -2.053  1.00  0.00           N  
HETATM   16  C11 UNL     1       7.770   0.370  -1.336  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.568   0.407  -1.807  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.206  -0.406   1.804  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.837  -0.560   1.823  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.651  -1.836  -0.275  1.00  0.00           C  
HETATM   21  N3  UNL     1      -0.974  -3.008  -0.522  1.00  0.00           N  
HETATM   22  C15 UNL     1      -1.576  -4.073  -1.008  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.929  -4.013  -1.277  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.614  -2.850  -1.033  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.975  -1.702  -0.510  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.735  -0.638  -0.311  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.694   0.634   0.177  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.710   0.733   1.161  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.881   0.128   0.707  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.996   0.315   1.663  1.00  0.00           C  
HETATM   31  O6  UNL     1      -6.780   0.960   2.718  1.00  0.00           O  
HETATM   32  O7  UNL     1      -8.267  -0.185   1.455  1.00  0.00           O  
HETATM   33  C22 UNL     1      -6.244   0.622  -0.683  1.00  0.00           C  
HETATM   34  O8  UNL     1      -7.600   0.884  -0.707  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.508   1.913  -0.996  1.00  0.00           C  
HETATM   36  O9  UNL     1      -5.851   2.287  -2.290  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.017   1.585  -0.974  1.00  0.00           C  
HETATM   38  O10 UNL     1      -3.623   1.069  -2.198  1.00  0.00           O  
HETATM   39  H1  UNL     1      -1.071   0.289  -1.616  1.00  0.00           H  
HETATM   40  H2  UNL     1       0.625   0.113  -1.057  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.387   1.311  -0.235  1.00  0.00           H  
HETATM   42  H4  UNL     1      -1.082  -1.351   2.217  1.00  0.00           H  
HETATM   43  H5  UNL     1      -0.829   0.384   1.925  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.118  -0.708   2.923  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.293  -1.837   1.562  1.00  0.00           H  
HETATM   46  H8  UNL     1       2.996   1.990  -0.154  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.446   2.283  -0.194  1.00  0.00           H  
HETATM   48  H10 UNL     1       7.531   1.811   0.840  1.00  0.00           H  
HETATM   49  H11 UNL     1       7.715   0.493   2.080  1.00  0.00           H  
HETATM   50  H12 UNL     1       7.788  -1.181   0.161  1.00  0.00           H  
HETATM   51  H13 UNL     1       8.931   0.692  -3.121  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.853  -1.075   2.352  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.348  -1.350   2.383  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.062  -5.010  -1.212  1.00  0.00           H  
HETATM   55  H17 UNL     1      -3.403  -4.905  -1.678  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.675  -2.826  -1.253  1.00  0.00           H  
HETATM   57  H19 UNL     1      -2.737   0.975   0.614  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.681  -0.956   0.632  1.00  0.00           H  
HETATM   59  H21 UNL     1      -8.750  -0.813   2.076  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.908  -0.121  -1.408  1.00  0.00           H  
HETATM   61  H23 UNL     1      -8.143   0.109  -0.982  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.742   2.669  -0.243  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.983   1.454  -2.820  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.509   2.544  -0.752  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.505   0.094  -2.108  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   25
CONECT   21   22
CONECT   22   23   23   54
CONECT   23   24   55
CONECT   24   25   25   56
CONECT   25   26
CONECT   26   27
CONECT   27   28   37   57
CONECT   28   29
CONECT   29   30   33   58
CONECT   30   31   31   32
CONECT   32   59
CONECT   33   34   35   60
CONECT   34   61
CONECT   35   36   37   62
CONECT   36   63
CONECT   37   38   64
CONECT   38   65
END

HMDB0060857
     RDKit          3D
o-O-glucuronide rosiglitazone
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.4233    0.3264   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -0.7298    0.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -0.6386    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.8291    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    0.1836    1.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.2923    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.3068    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.4658    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    0.6158    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    0.7333    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971   -0.0913    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    0.2317    0.2518 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    1.1944   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8760    2.0379   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    0.7429   -2.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699    0.3705   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    0.4072   -1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.4060    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.5597    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -1.8363   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -3.0078   -0.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -4.0733   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -4.0128   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -2.8503   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -1.7018   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -0.6382   -0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.6343    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    0.7327    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    0.1281    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    0.3153    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796    0.9604    2.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2674   -0.1848    1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    0.6224   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5995    0.8842   -0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    1.9129   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    2.2866   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    1.5853   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    1.0691   -2.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.2894   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.1134   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    1.3113   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.3509    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    0.3844    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.7084    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -1.8375    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    1.9897   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    2.2831   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    1.8110    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7147    0.4927    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879   -1.1814    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309    0.6923   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.0752    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.3499    2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -5.0104   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -4.9053   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -2.8260   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    0.9747    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815   -0.9560    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -0.8132    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077   -0.1215   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.1089   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    2.6691   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829    1.4539   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095    2.5442   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    0.0944   -2.1079 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  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 19  6  1  0
 25 20  1  0
 37 27  1  0
 16 11  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
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 29 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
 38 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-({2-[(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-({2-[(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=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=N1

InChI Identifier

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

InChI Key

YDRMOALONMVDNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Phenol ether
Phenoxy compound
Dialkylarylamine
Alkyl aryl ether
Aminopyridine
Thiazolidinedione
Beta-hydroxy acid
Pyridine
Monocyclic benzene moiety
Pyran
Oxane
Benzenoid
Imidolactam
Monosaccharide
Hydroxy acid
Dicarboximide
Heteroaromatic compound
Thiazolidine
Secondary alcohol
Carbonic acid derivative
Thiocarbamic acid derivative
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060857)
Liver (HMDB: HMDB0060857)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060857)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060857)

Cellular substructure

Cytoplasm (HMDB: HMDB0060857)

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	1.01 g/L	ALOGPS
logP	0.55	ALOGPS
logP	-0.91	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	5.97	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	53.87 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]+	221.136	31661259
DarkChem	[M-H]-	213.751	31661259
DeepCCS	[M+H]+	210.757	30932474
DeepCCS	[M-H]-	208.361	30932474
DeepCCS	[M-2H]-	241.245	30932474
DeepCCS	[M+Na]+	216.67	30932474
AllCCS	[M+H]+	222.6	32859911
AllCCS	[M+H-H2O]+	221.2	32859911
AllCCS	[M+NH4]+	223.9	32859911
AllCCS	[M+Na]+	224.3	32859911
AllCCS	[M-H]-	210.9	32859911
AllCCS	[M+Na-2H]-	212.4	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
o-O-glucuronide rosiglitazone	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=N1	5419.2	Standard polar	33892256
o-O-glucuronide rosiglitazone	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=N1	4315.1	Standard non polar	33892256
o-O-glucuronide rosiglitazone	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=N1	4881.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
o-O-glucuronide rosiglitazone,1TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4964.0	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,1TMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4973.8	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,1TMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4982.5	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,1TMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	4929.4	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,1TMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	4837.2	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4814.7	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #10	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	4653.3	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4849.3	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4853.4	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4686.4	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4805.8	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #6	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4874.3	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #7	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4684.8	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #8	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4834.9	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TMS,isomer #9	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4703.8	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4724.3	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #10	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4578.9	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4741.5	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4559.9	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4780.5	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4580.4	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #6	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4598.0	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #7	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4739.8	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #8	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4544.5	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TMS,isomer #9	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4596.1	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,4TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4691.0	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,4TMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4488.5	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,4TMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4515.7	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,4TMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4521.5	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,4TMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)N([Si](C)(C)C)C2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4492.2	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,1TBDMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5222.7	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,1TBDMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5226.5	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,1TBDMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5241.5	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,1TBDMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5183.2	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	5045.0	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TBDMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5253.1	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5093.1	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TBDMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5304.8	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TBDMS,isomer #3	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5309.6	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5126.4	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TBDMS,isomer #5	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5245.4	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TBDMS,isomer #6	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5324.7	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5123.4	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,2TBDMS,isomer #8	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5276.3	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5142.5	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TBDMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(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)C1O	5303.0	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5196.0	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TBDMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5333.4	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5187.1	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TBDMS,isomer #4	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5364.8	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5204.4	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5221.2	Semi standard non polar	33892256
o-O-glucuronide rosiglitazone,3TBDMS,isomer #7	CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5320.7	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5178.0	Semi standard non polar	33892256
o-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=NC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5221.8	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 - o-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 - o-O-glucuronide rosiglitazone GC-MS (2 TMS) - 70eV, Positive	splash10-0210-4922125000-a1aee337d1679760759d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-O-glucuronide rosiglitazone GC-MS ("o-O-glucuronide rosiglitazone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-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 - o-O-glucuronide rosiglitazone 10V, Positive-QTOF	splash10-0kn9-0119070000-e662f47174021a913e9d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 20V, Positive-QTOF	splash10-05fr-0529000000-3d422219d26241d5153e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 40V, Positive-QTOF	splash10-0pi0-0965000000-084cdfe86ba00b10b020	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 10V, Negative-QTOF	splash10-0uka-1339170000-df138e0a3615439f874a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 20V, Negative-QTOF	splash10-0fdo-6359320000-bf8d6b9b8fcb7ae66b76	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 40V, Negative-QTOF	splash10-0006-9103000000-4a105c456cdd490f3ec7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 10V, Positive-QTOF	splash10-0udi-0106090000-a8bfada2bd13638f58b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 20V, Positive-QTOF	splash10-004i-0013950000-f701a70116c01a0c03e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 40V, Positive-QTOF	splash10-000i-0970400000-62709cf65322b3cbf867	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 10V, Negative-QTOF	splash10-002b-1131390000-4f476d51da05cbc95e52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 20V, Negative-QTOF	splash10-0006-9103320000-6bd9578139444555bbd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-O-glucuronide rosiglitazone 40V, Negative-QTOF	splash10-0006-9100010000-f43504b9c65b8cc0ed6f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

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

131769977

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 o-O-glucuronide rosiglitazone (HMDB0060857)

MOL for HMDB0060857 (o-O-glucuronide rosiglitazone)

3D MOL for HMDB0060857 (o-O-glucuronide rosiglitazone)

3D SDF for HMDB0060857 (o-O-glucuronide rosiglitazone)

3D-SDF for HMDB0060857 (o-O-glucuronide rosiglitazone)

PDB for HMDB0060857 (o-O-glucuronide rosiglitazone)

3D PDB for HMDB0060857 (o-O-glucuronide rosiglitazone)

SMILES for HMDB0060857 (o-O-glucuronide rosiglitazone)

INCHI for HMDB0060857 (o-O-glucuronide rosiglitazone)

Structure for HMDB0060857 (o-O-glucuronide rosiglitazone)

3D Structure for HMDB0060857 (o-O-glucuronide rosiglitazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra